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 = (-9.4815 -8.211 -12.295) to (9.4815 8.211 12.295) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 432 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 48 = max dihedrals/atom reading bonds ... 864 bonds reading angles ... 3024 angles reading dihedrals ... 8640 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 15 = max # of 1-3 neighbors 72 = max # of 1-4 neighbors 30 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.043 seconds Changing box ... triclinic box = (-9.4815 -8.211 -12.295) to (9.4815 8.211 12.295) with tilt (0 0 0) 432 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 6 = max # of 1-2 neighbors 15 = max # of 1-3 neighbors 30 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-9.4340925 -8.211 -12.295) to (9.4340925 8.211 12.295) with tilt (0 0 0) triclinic box = (-9.4340925 -8.169945 -12.295) to (9.4340925 8.169945 12.295) with tilt (0 0 0) triclinic box = (-9.4340925 -8.169945 -12.233525) to (9.4340925 8.169945 12.233525) with tilt (0 0 0) triclinic box = (-9.4340925 -8.169945 -12.233525) to (9.4340925 8.169945 12.233525) with tilt (0 0 0) triclinic box = (-9.4340925 -8.169945 -12.233525) to (9.4340925 8.169945 12.233525) with tilt (0 0 0) triclinic box = (-9.4340925 -8.169945 -12.233525) to (9.4340925 8.169945 12.233525) 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) = 0.27064046 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021099381 estimated relative force accuracy = 6.354016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.72539664 -1.2969613 11927.182 11875.577 58548.073 3.0680223e-12 6.5968183e-12 -0.39347641 -29.908638 11771.213 11720.283 57782.456 3.0279026e-12 6.5105534e-12 -0.38833102 Loop time of 1.763e-06 on 1 procs for 0 steps with 432 atoms 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.763e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4364629 -8.169945 -12.233525) to (9.4364629 8.169945 12.233525) with tilt (0 0 0) triclinic box = (-9.4364629 -8.1719977 -12.233525) to (9.4364629 8.1719977 12.233525) with tilt (0 0 0) triclinic box = (-9.4364629 -8.1719977 -12.236599) to (9.4364629 8.1719977 12.236599) with tilt (0 0 0) triclinic box = (-9.4364629 -8.1719977 -12.236599) to (9.4364629 8.1719977 12.236599) with tilt (0 0 0) triclinic box = (-9.4364629 -8.1719977 -12.236599) to (9.4364629 8.1719977 12.236599) with tilt (0 0 0) triclinic box = (-9.4364629 -8.1719977 -12.236599) to (9.4364629 8.1719977 12.236599) 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) = 0.26869297 grid = 18 15 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00024670348 estimated relative force accuracy = 7.4294021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17050 6480 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.02 | 30.02 | 30.02 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71433285 -1.2970986 11158.352 11113.733 57459.423 5.9833804e-12 -1.0709844e-11 -0.392321 -29.911804 11012.437 10968.402 56708.042 5.9051374e-12 -1.0569795e-11 -0.38719072 Loop time of 1.162e-06 on 1 procs for 0 steps with 432 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4388333 -8.1719977 -12.236599) to (9.4388333 8.1719977 12.236599) with tilt (0 0 0) triclinic box = (-9.4388333 -8.1740505 -12.236599) to (9.4388333 8.1740505 12.236599) with tilt (0 0 0) triclinic box = (-9.4388333 -8.1740505 -12.239673) to (9.4388333 8.1740505 12.239673) with tilt (0 0 0) triclinic box = (-9.4388333 -8.1740505 -12.239673) to (9.4388333 8.1740505 12.239673) with tilt (0 0 0) triclinic box = (-9.4388333 -8.1740505 -12.239673) to (9.4388333 8.1740505 12.239673) with tilt (0 0 0) triclinic box = (-9.4388333 -8.1740505 -12.239673) to (9.4388333 8.1740505 12.239673) 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) = 0.27061322 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021129711 estimated relative force accuracy = 6.3631499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70325732 -1.2972861 10379.383 10328.454 56371.885 -1.8547328e-11 -2.8030312e-12 -0.39310969 -29.916129 10243.655 10193.391 55634.725 -1.8304789e-11 -2.7663767e-12 -0.3879691 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4412036 -8.1740505 -12.239673) to (9.4412036 8.1740505 12.239673) with tilt (0 0 0) triclinic box = (-9.4412036 -8.1761033 -12.239673) to (9.4412036 8.1761033 12.239673) with tilt (0 0 0) triclinic box = (-9.4412036 -8.1761033 -12.242746) to (9.4412036 8.1761033 12.242746) with tilt (0 0 0) triclinic box = (-9.4412036 -8.1761033 -12.242746) to (9.4412036 8.1761033 12.242746) with tilt (0 0 0) triclinic box = (-9.4412036 -8.1761033 -12.242746) to (9.4412036 8.1761033 12.242746) with tilt (0 0 0) triclinic box = (-9.4412036 -8.1761033 -12.242746) to (9.4412036 8.1761033 12.242746) 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) = 0.2705996 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021144889 estimated relative force accuracy = 6.3677206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.69218009 -1.2974937 9590.7151 9540.131 55285.284 -5.2783409e-12 2.21837e-13 -0.39236947 -29.920916 9465.2999 9415.3772 54562.334 -5.2093175e-12 2.189361e-13 -0.38723856 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.443574 -8.1761033 -12.242746) to (9.443574 8.1761033 12.242746) with tilt (0 0 0) triclinic box = (-9.443574 -8.178156 -12.242746) to (9.443574 8.178156 12.242746) with tilt (0 0 0) triclinic box = (-9.443574 -8.178156 -12.24582) to (9.443574 8.178156 12.24582) with tilt (0 0 0) triclinic box = (-9.443574 -8.178156 -12.24582) to (9.443574 8.178156 12.24582) with tilt (0 0 0) triclinic box = (-9.443574 -8.178156 -12.24582) to (9.443574 8.178156 12.24582) with tilt (0 0 0) triclinic box = (-9.443574 -8.178156 -12.24582) to (9.443574 8.178156 12.24582) 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) = 0.27058598 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021160076 estimated relative force accuracy = 6.3722939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.68110171 -1.2976942 8803.0102 8752.7599 54199.94 -4.2650022e-12 -6.5522698e-13 -0.39468766 -29.925541 8687.8956 8638.3023 53491.182 -4.2092299e-12 -6.4665875e-13 -0.38952643 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4459444 -8.178156 -12.24582) to (9.4459444 8.178156 12.24582) with tilt (0 0 0) triclinic box = (-9.4459444 -8.1802088 -12.24582) to (9.4459444 8.1802088 12.24582) with tilt (0 0 0) triclinic box = (-9.4459444 -8.1802088 -12.248894) to (9.4459444 8.1802088 12.248894) with tilt (0 0 0) triclinic box = (-9.4459444 -8.1802088 -12.248894) to (9.4459444 8.1802088 12.248894) with tilt (0 0 0) triclinic box = (-9.4459444 -8.1802088 -12.248894) to (9.4459444 8.1802088 12.248894) with tilt (0 0 0) triclinic box = (-9.4459444 -8.1802088 -12.248894) to (9.4459444 8.1802088 12.248894) 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) = 0.27057237 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002117527 estimated relative force accuracy = 6.3768697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67002205 -1.2978876 8016.2664 7966.3639 53115.899 -1.0220123e-11 5.9897962e-12 -0.3922299 -29.929999 7911.4398 7862.1899 52421.316 -1.0086478e-11 5.9114692e-12 -0.38710082 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4483148 -8.1802088 -12.248894) to (9.4483148 8.1802088 12.248894) with tilt (0 0 0) triclinic box = (-9.4483148 -8.1822615 -12.248894) to (9.4483148 8.1822615 12.248894) with tilt (0 0 0) triclinic box = (-9.4483148 -8.1822615 -12.251968) to (9.4483148 8.1822615 12.251968) with tilt (0 0 0) triclinic box = (-9.4483148 -8.1822615 -12.251968) to (9.4483148 8.1822615 12.251968) with tilt (0 0 0) triclinic box = (-9.4483148 -8.1822615 -12.251968) to (9.4483148 8.1822615 12.251968) with tilt (0 0 0) triclinic box = (-9.4483148 -8.1822615 -12.251968) to (9.4483148 8.1822615 12.251968) 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) = 0.27055875 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021190474 estimated relative force accuracy = 6.3814482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.65894104 -1.2980736 7230.4859 7180.9212 52033.155 9.0282926e-12 -1.3344444e-11 -0.39276526 -29.934289 7135.9347 7087.0182 51352.731 8.910232e-12 -1.3169942e-11 -0.38762917 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4506851 -8.1822615 -12.251968) to (9.4506851 8.1822615 12.251968) with tilt (0 0 0) triclinic box = (-9.4506851 -8.1843142 -12.251968) to (9.4506851 8.1843142 12.251968) with tilt (0 0 0) triclinic box = (-9.4506851 -8.1843142 -12.255041) to (9.4506851 8.1843142 12.255041) with tilt (0 0 0) triclinic box = (-9.4506851 -8.1843142 -12.255041) to (9.4506851 8.1843142 12.255041) with tilt (0 0 0) triclinic box = (-9.4506851 -8.1843142 -12.255041) to (9.4506851 8.1843142 12.255041) with tilt (0 0 0) triclinic box = (-9.4506851 -8.1843142 -12.255041) to (9.4506851 8.1843142 12.255041) 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) = 0.27054513 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021205685 estimated relative force accuracy = 6.3860291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.64785879 -1.2982526 6445.6272 6396.4051 50951.7 -2.4679071e-11 7.9533614e-12 -0.39322129 -29.938415 6361.3394 6312.761 50285.418 -2.4356349e-11 7.8493574e-12 -0.38807924 Loop time of 9.92e-07 on 1 procs for 0 steps with 432 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4530555 -8.1843142 -12.255041) to (9.4530555 8.1843142 12.255041) with tilt (0 0 0) triclinic box = (-9.4530555 -8.186367 -12.255041) to (9.4530555 8.186367 12.255041) with tilt (0 0 0) triclinic box = (-9.4530555 -8.186367 -12.258115) to (9.4530555 8.186367 12.258115) with tilt (0 0 0) triclinic box = (-9.4530555 -8.186367 -12.258115) to (9.4530555 8.186367 12.258115) with tilt (0 0 0) triclinic box = (-9.4530555 -8.186367 -12.258115) to (9.4530555 8.186367 12.258115) with tilt (0 0 0) triclinic box = (-9.4530555 -8.186367 -12.258115) to (9.4530555 8.186367 12.258115) 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) = 0.27053152 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021220905 estimated relative force accuracy = 6.3906126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.63677538 -1.2984243 5661.7417 5612.8535 49871.529 1.2598042e-11 1.8679082e-12 -0.39266553 -29.942376 5587.7046 5539.4557 49219.372 1.2433301e-11 1.843482e-12 -0.38753075 Loop time of 1.012e-06 on 1 procs for 0 steps with 432 atoms 296.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4554259 -8.186367 -12.258115) to (9.4554259 8.186367 12.258115) with tilt (0 0 0) triclinic box = (-9.4554259 -8.1884197 -12.258115) to (9.4554259 8.1884197 12.258115) with tilt (0 0 0) triclinic box = (-9.4554259 -8.1884197 -12.261189) to (9.4554259 8.1884197 12.261189) with tilt (0 0 0) triclinic box = (-9.4554259 -8.1884197 -12.261189) to (9.4554259 8.1884197 12.261189) with tilt (0 0 0) triclinic box = (-9.4554259 -8.1884197 -12.261189) to (9.4554259 8.1884197 12.261189) with tilt (0 0 0) triclinic box = (-9.4554259 -8.1884197 -12.261189) to (9.4554259 8.1884197 12.261189) 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) = 0.2705179 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021236134 estimated relative force accuracy = 6.3951987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62569061 -1.2985887 4878.8171 4830.2755 48792.656 2.3207723e-11 -1.7945629e-12 -0.39271129 -29.946167 4815.0181 4767.1112 48154.608 2.2904242e-11 -1.7710958e-12 -0.3875759 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4577963 -8.1884197 -12.261189) to (9.4577963 8.1884197 12.261189) with tilt (0 0 0) triclinic box = (-9.4577963 -8.1904725 -12.261189) to (9.4577963 8.1904725 12.261189) with tilt (0 0 0) triclinic box = (-9.4577963 -8.1904725 -12.264263) to (9.4577963 8.1904725 12.264263) with tilt (0 0 0) triclinic box = (-9.4577963 -8.1904725 -12.264263) to (9.4577963 8.1904725 12.264263) with tilt (0 0 0) triclinic box = (-9.4577963 -8.1904725 -12.264263) to (9.4577963 8.1904725 12.264263) with tilt (0 0 0) triclinic box = (-9.4577963 -8.1904725 -12.264263) to (9.4577963 8.1904725 12.264263) 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) = 0.27050429 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021251371 estimated relative force accuracy = 6.3997874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.6146046 -1.2987461 4096.8003 4048.5905 47715.043 2.9813424e-11 2.5479187e-12 -0.39307505 -29.949798 4043.2276 3995.6482 47091.086 2.9423562e-11 2.5146003e-12 -0.38793491 Loop time of 8.31e-07 on 1 procs for 0 steps with 432 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4601666 -8.1904725 -12.264263) to (9.4601666 8.1904725 12.264263) with tilt (0 0 0) triclinic box = (-9.4601666 -8.1925253 -12.264263) to (9.4601666 8.1925253 12.264263) with tilt (0 0 0) triclinic box = (-9.4601666 -8.1925253 -12.267336) to (9.4601666 8.1925253 12.267336) with tilt (0 0 0) triclinic box = (-9.4601666 -8.1925253 -12.267336) to (9.4601666 8.1925253 12.267336) with tilt (0 0 0) triclinic box = (-9.4601666 -8.1925253 -12.267336) to (9.4601666 8.1925253 12.267336) with tilt (0 0 0) triclinic box = (-9.4601666 -8.1925253 -12.267336) to (9.4601666 8.1925253 12.267336) 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) = 0.27049068 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021266617 estimated relative force accuracy = 6.4043786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60351737 -1.2988962 3315.7689 3267.8963 46638.725 2.9956606e-11 -5.1667528e-12 -0.3925044 -29.953257 3272.4094 3225.1629 46028.843 2.9564872e-11 -5.0991885e-12 -0.38737172 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.462537 -8.1925253 -12.267336) to (9.462537 8.1925253 12.267336) with tilt (0 0 0) triclinic box = (-9.462537 -8.194578 -12.267336) to (9.462537 8.194578 12.267336) with tilt (0 0 0) triclinic box = (-9.462537 -8.194578 -12.27041) to (9.462537 8.194578 12.27041) with tilt (0 0 0) triclinic box = (-9.462537 -8.194578 -12.27041) to (9.462537 8.194578 12.27041) with tilt (0 0 0) triclinic box = (-9.462537 -8.194578 -12.27041) to (9.462537 8.194578 12.27041) with tilt (0 0 0) triclinic box = (-9.462537 -8.194578 -12.27041) to (9.462537 8.194578 12.27041) 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) = 0.27047707 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021281871 estimated relative force accuracy = 6.4089723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.592429 -1.2990392 2535.6556 2488.1226 45563.695 2.0413539e-11 2.3996394e-11 -0.39295719 -29.956555 2502.4975 2455.5861 44967.871 2.0146596e-11 2.3682599e-11 -0.38781859 Loop time of 7.424e-06 on 1 procs for 0 steps with 432 atoms 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.424e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4649074 -8.194578 -12.27041) to (9.4649074 8.194578 12.27041) with tilt (0 0 0) triclinic box = (-9.4649074 -8.1966308 -12.27041) to (9.4649074 8.1966308 12.27041) with tilt (0 0 0) triclinic box = (-9.4649074 -8.1966308 -12.273484) to (9.4649074 8.1966308 12.273484) with tilt (0 0 0) triclinic box = (-9.4649074 -8.1966308 -12.273484) to (9.4649074 8.1966308 12.273484) with tilt (0 0 0) triclinic box = (-9.4649074 -8.1966308 -12.273484) to (9.4649074 8.1966308 12.273484) with tilt (0 0 0) triclinic box = (-9.4649074 -8.1966308 -12.273484) to (9.4649074 8.1966308 12.273484) 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) = 0.27046346 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021297134 estimated relative force accuracy = 6.4135686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58133921 -1.2991749 1756.4945 1709.2882 44489.921 6.0236267e-11 6.478037e-12 -0.39174236 -29.959685 1733.5253 1686.9363 43908.139 5.9448574e-11 6.3933255e-12 -0.38661965 Loop time of 8.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4672778 -8.1966308 -12.273484) to (9.4672778 8.1966308 12.273484) with tilt (0 0 0) triclinic box = (-9.4672778 -8.1986835 -12.273484) to (9.4672778 8.1986835 12.273484) with tilt (0 0 0) triclinic box = (-9.4672778 -8.1986835 -12.276558) to (9.4672778 8.1986835 12.276558) with tilt (0 0 0) triclinic box = (-9.4672778 -8.1986835 -12.276558) to (9.4672778 8.1986835 12.276558) with tilt (0 0 0) triclinic box = (-9.4672778 -8.1986835 -12.276558) to (9.4672778 8.1986835 12.276558) with tilt (0 0 0) triclinic box = (-9.4672778 -8.1986835 -12.276558) to (9.4672778 8.1986835 12.276558) 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) = 0.27044985 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021312405 estimated relative force accuracy = 6.4181675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57024834 -1.2993035 978.2691 931.40681 43417.409 3.7726396e-11 -2.227606e-12 -0.39293879 -29.962651 965.47653 919.22705 42849.651 3.7233058e-11 -2.1984762e-12 -0.38780044 Loop time of 1.002e-06 on 1 procs for 0 steps with 432 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4696481 -8.1986835 -12.276558) to (9.4696481 8.1986835 12.276558) with tilt (0 0 0) triclinic box = (-9.4696481 -8.2007363 -12.276558) to (9.4696481 8.2007363 12.276558) with tilt (0 0 0) triclinic box = (-9.4696481 -8.2007363 -12.279631) to (9.4696481 8.2007363 12.279631) with tilt (0 0 0) triclinic box = (-9.4696481 -8.2007363 -12.279631) to (9.4696481 8.2007363 12.279631) with tilt (0 0 0) triclinic box = (-9.4696481 -8.2007363 -12.279631) to (9.4696481 8.2007363 12.279631) with tilt (0 0 0) triclinic box = (-9.4696481 -8.2007363 -12.279631) to (9.4696481 8.2007363 12.279631) 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) = 0.27043624 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021327685 estimated relative force accuracy = 6.422769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55915616 -1.2994249 200.97877 154.44725 42346.206 -2.5090607e-11 1.3164615e-11 -0.39127299 -29.96545 198.35062 152.42758 41792.455 -2.4762504e-11 1.2992465e-11 -0.38615642 Loop time of 8.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4720185 -8.2007363 -12.279631) to (9.4720185 8.2007363 12.279631) with tilt (0 0 0) triclinic box = (-9.4720185 -8.202789 -12.279631) to (9.4720185 8.202789 12.279631) with tilt (0 0 0) triclinic box = (-9.4720185 -8.202789 -12.282705) to (9.4720185 8.202789 12.282705) with tilt (0 0 0) triclinic box = (-9.4720185 -8.202789 -12.282705) to (9.4720185 8.202789 12.282705) with tilt (0 0 0) triclinic box = (-9.4720185 -8.202789 -12.282705) to (9.4720185 8.202789 12.282705) with tilt (0 0 0) triclinic box = (-9.4720185 -8.202789 -12.282705) to (9.4720185 8.202789 12.282705) 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) = 0.27042263 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021342973 estimated relative force accuracy = 6.427373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54806291 -1.2995392 -575.3912 -621.592 41276.232 -1.9348908e-11 3.5039515e-12 -0.39341132 -29.968087 -567.86696 -613.46361 40736.474 -1.9095887e-11 3.4581312e-12 -0.38826679 Loop time of 9.21e-07 on 1 procs for 0 steps with 432 atoms 108.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4743889 -8.202789 -12.282705) to (9.4743889 8.202789 12.282705) with tilt (0 0 0) triclinic box = (-9.4743889 -8.2048417 -12.282705) to (9.4743889 8.2048417 12.282705) with tilt (0 0 0) triclinic box = (-9.4743889 -8.2048417 -12.285779) to (9.4743889 8.2048417 12.285779) with tilt (0 0 0) triclinic box = (-9.4743889 -8.2048417 -12.285779) to (9.4743889 8.2048417 12.285779) with tilt (0 0 0) triclinic box = (-9.4743889 -8.2048417 -12.285779) to (9.4743889 8.2048417 12.285779) with tilt (0 0 0) triclinic box = (-9.4743889 -8.2048417 -12.285779) to (9.4743889 8.2048417 12.285779) 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) = 0.27040902 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135827 estimated relative force accuracy = 6.4319795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53696827 -1.2996462 -1350.7919 -1396.6524 40207.534 -1.6257076e-11 3.4976708e-12 -0.39088489 -29.970553 -1333.1279 -1378.3888 39681.75 -1.6044486e-11 3.4519327e-12 -0.38577339 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4767593 -8.2048417 -12.285779) to (9.4767593 8.2048417 12.285779) with tilt (0 0 0) triclinic box = (-9.4767593 -8.2068945 -12.285779) to (9.4767593 8.2068945 12.285779) with tilt (0 0 0) triclinic box = (-9.4767593 -8.2068945 -12.288853) to (9.4767593 8.2068945 12.288853) with tilt (0 0 0) triclinic box = (-9.4767593 -8.2068945 -12.288853) to (9.4767593 8.2068945 12.288853) with tilt (0 0 0) triclinic box = (-9.4767593 -8.2068945 -12.288853) to (9.4767593 8.2068945 12.288853) with tilt (0 0 0) triclinic box = (-9.4767593 -8.2068945 -12.288853) to (9.4767593 8.2068945 12.288853) 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) = 0.27039541 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021373575 estimated relative force accuracy = 6.4365886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.5258725 -1.299746 -2125.2837 -2170.8208 39140.106 -2.0320434e-11 3.1393416e-12 -0.39218201 -29.972856 -2097.492 -2142.4335 38628.281 -2.0054709e-11 3.0982892e-12 -0.38705355 Loop time of 9.21e-07 on 1 procs for 0 steps with 432 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4791296 -8.2068945 -12.288853) to (9.4791296 8.2068945 12.288853) with tilt (0 0 0) triclinic box = (-9.4791296 -8.2089473 -12.288853) to (9.4791296 8.2089473 12.288853) with tilt (0 0 0) triclinic box = (-9.4791296 -8.2089473 -12.291926) to (9.4791296 8.2089473 12.291926) with tilt (0 0 0) triclinic box = (-9.4791296 -8.2089473 -12.291926) to (9.4791296 8.2089473 12.291926) with tilt (0 0 0) triclinic box = (-9.4791296 -8.2089473 -12.291926) to (9.4791296 8.2089473 12.291926) with tilt (0 0 0) triclinic box = (-9.4791296 -8.2089473 -12.291926) to (9.4791296 8.2089473 12.291926) 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) = 0.27038181 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021388889 estimated relative force accuracy = 6.4412003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51477558 -1.2998387 -2898.8651 -2944.0615 38073.955 1.2286987e-11 4.9042682e-12 -0.39181264 -29.974993 -2860.9574 -2905.5628 37576.072 1.2126313e-11 4.8401363e-12 -0.38668901 Loop time of 1.022e-06 on 1 procs for 0 steps with 432 atoms 293.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4815 -8.2089473 -12.291926) to (9.4815 8.2089473 12.291926) with tilt (0 0 0) triclinic box = (-9.4815 -8.211 -12.291926) to (9.4815 8.211 12.291926) with tilt (0 0 0) triclinic box = (-9.4815 -8.211 -12.295) to (9.4815 8.211 12.295) with tilt (0 0 0) triclinic box = (-9.4815 -8.211 -12.295) to (9.4815 8.211 12.295) with tilt (0 0 0) triclinic box = (-9.4815 -8.211 -12.295) to (9.4815 8.211 12.295) with tilt (0 0 0) triclinic box = (-9.4815 -8.211 -12.295) to (9.4815 8.211 12.295) 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) = 0.2703682 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021404211 estimated relative force accuracy = 6.4458146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.5036774 -1.2999242 -3671.4773 -3716.3496 37009.022 -2.5213662e-11 3.6049381e-12 -0.39234736 -29.976965 -3623.4664 -3667.7519 36525.065 -2.488395e-11 3.5577973e-12 -0.38721674 Loop time of 9.32e-07 on 1 procs for 0 steps with 432 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4838704 -8.211 -12.295) to (9.4838704 8.211 12.295) with tilt (0 0 0) triclinic box = (-9.4838704 -8.2130528 -12.295) to (9.4838704 8.2130528 12.295) with tilt (0 0 0) triclinic box = (-9.4838704 -8.2130528 -12.298074) to (9.4838704 8.2130528 12.298074) with tilt (0 0 0) triclinic box = (-9.4838704 -8.2130528 -12.298074) to (9.4838704 8.2130528 12.298074) with tilt (0 0 0) triclinic box = (-9.4838704 -8.2130528 -12.298074) to (9.4838704 8.2130528 12.298074) with tilt (0 0 0) triclinic box = (-9.4838704 -8.2130528 -12.298074) to (9.4838704 8.2130528 12.298074) 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) = 0.2703546 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021419542 estimated relative force accuracy = 6.4504314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.49257804 -1.3000025 -4443.1725 -4487.7133 35945.369 3.8739992e-12 -1.5511743e-11 -0.39218673 -29.978769 -4385.0703 -4429.0287 35475.321 3.82334e-12 -1.53089e-11 -0.38705821 Loop time of 9.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4862408 -8.2130528 -12.298074) to (9.4862408 8.2130528 12.298074) with tilt (0 0 0) triclinic box = (-9.4862408 -8.2151055 -12.298074) to (9.4862408 8.2151055 12.298074) with tilt (0 0 0) triclinic box = (-9.4862408 -8.2151055 -12.301147) to (9.4862408 8.2151055 12.301147) with tilt (0 0 0) triclinic box = (-9.4862408 -8.2151055 -12.301147) to (9.4862408 8.2151055 12.301147) with tilt (0 0 0) triclinic box = (-9.4862408 -8.2151055 -12.301147) to (9.4862408 8.2151055 12.301147) with tilt (0 0 0) triclinic box = (-9.4862408 -8.2151055 -12.301147) to (9.4862408 8.2151055 12.301147) 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) = 0.270341 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021434881 estimated relative force accuracy = 6.4550507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.48147754 -1.3000738 -5213.9879 -5258.1956 34882.97 -1.3156817e-11 6.2112113e-12 -0.39255627 -29.980414 -5145.8059 -5189.4356 34426.815 -1.2984768e-11 6.129989e-12 -0.38742291 Loop time of 9.82e-07 on 1 procs for 0 steps with 432 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4886111 -8.2151055 -12.301147) to (9.4886111 8.2151055 12.301147) with tilt (0 0 0) triclinic box = (-9.4886111 -8.2171583 -12.301147) to (9.4886111 8.2171583 12.301147) with tilt (0 0 0) triclinic box = (-9.4886111 -8.2171583 -12.304221) to (9.4886111 8.2171583 12.304221) with tilt (0 0 0) triclinic box = (-9.4886111 -8.2171583 -12.304221) to (9.4886111 8.2171583 12.304221) with tilt (0 0 0) triclinic box = (-9.4886111 -8.2171583 -12.304221) to (9.4886111 8.2171583 12.304221) with tilt (0 0 0) triclinic box = (-9.4886111 -8.2171583 -12.304221) to (9.4886111 8.2171583 12.304221) 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) = 0.27032739 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021450229 estimated relative force accuracy = 6.4596727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.47037579 -1.3001376 -5983.8276 -6027.7197 33821.815 -2.116224e-11 1.4219327e-11 -0.3911739 -29.981887 -5905.5787 -5948.8968 33379.536 -2.0885507e-11 1.4033384e-11 -0.38605862 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4909815 -8.2171583 -12.304221) to (9.4909815 8.2171583 12.304221) with tilt (0 0 0) triclinic box = (-9.4909815 -8.219211 -12.304221) to (9.4909815 8.219211 12.304221) with tilt (0 0 0) triclinic box = (-9.4909815 -8.219211 -12.307295) to (9.4909815 8.219211 12.307295) with tilt (0 0 0) triclinic box = (-9.4909815 -8.219211 -12.307295) to (9.4909815 8.219211 12.307295) with tilt (0 0 0) triclinic box = (-9.4909815 -8.219211 -12.307295) to (9.4909815 8.219211 12.307295) with tilt (0 0 0) triclinic box = (-9.4909815 -8.219211 -12.307295) to (9.4909815 8.219211 12.307295) 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) = 0.27031379 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021465585 estimated relative force accuracy = 6.4642972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.45927295 -1.3001946 -6752.7788 -6796.3321 32761.888 -4.0418522e-11 -6.5820898e-12 -0.39137072 -29.983199 -6664.4745 -6707.4583 32333.469 -3.988998e-11 -6.4960175e-12 -0.38625287 Loop time of 8.81e-07 on 1 procs for 0 steps with 432 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4933519 -8.219211 -12.307295) to (9.4933519 8.219211 12.307295) with tilt (0 0 0) triclinic box = (-9.4933519 -8.2212638 -12.307295) to (9.4933519 8.2212638 12.307295) with tilt (0 0 0) triclinic box = (-9.4933519 -8.2212638 -12.310369) to (9.4933519 8.2212638 12.310369) with tilt (0 0 0) triclinic box = (-9.4933519 -8.2212638 -12.310369) to (9.4933519 8.2212638 12.310369) with tilt (0 0 0) triclinic box = (-9.4933519 -8.2212638 -12.310369) to (9.4933519 8.2212638 12.310369) with tilt (0 0 0) triclinic box = (-9.4933519 -8.2212638 -12.310369) to (9.4933519 8.2212638 12.310369) 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) = 0.27030019 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002148095 estimated relative force accuracy = 6.4689242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.44816883 -1.3002442 -7520.7992 -7564.0281 31703.246 2.3956515e-11 -1.7396331e-11 -0.39118792 -29.984344 -7422.4517 -7465.1154 31288.671 2.3643242e-11 -1.7168843e-11 -0.38607246 Loop time of 8.52e-07 on 1 procs for 0 steps with 432 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4957223 -8.2212638 -12.310369) to (9.4957223 8.2212638 12.310369) with tilt (0 0 0) triclinic box = (-9.4957223 -8.2233165 -12.310369) to (9.4957223 8.2233165 12.310369) with tilt (0 0 0) triclinic box = (-9.4957223 -8.2233165 -12.313443) to (9.4957223 8.2233165 12.313443) with tilt (0 0 0) triclinic box = (-9.4957223 -8.2233165 -12.313443) to (9.4957223 8.2233165 12.313443) with tilt (0 0 0) triclinic box = (-9.4957223 -8.2233165 -12.313443) to (9.4957223 8.2233165 12.313443) with tilt (0 0 0) triclinic box = (-9.4957223 -8.2233165 -12.313443) to (9.4957223 8.2233165 12.313443) 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) = 0.27028659 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021496323 estimated relative force accuracy = 6.4735539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.43706364 -1.3002867 -8287.92 -8330.8251 30645.817 -1.0780011e-11 -7.1983796e-12 -0.39332956 -29.985325 -8179.541 -8221.8851 30245.07 -1.0639043e-11 -7.1042483e-12 -0.38818609 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4980926 -8.2233165 -12.313443) to (9.4980926 8.2233165 12.313443) with tilt (0 0 0) triclinic box = (-9.4980926 -8.2253692 -12.313443) to (9.4980926 8.2253692 12.313443) with tilt (0 0 0) triclinic box = (-9.4980926 -8.2253692 -12.316516) to (9.4980926 8.2253692 12.316516) with tilt (0 0 0) triclinic box = (-9.4980926 -8.2253692 -12.316516) to (9.4980926 8.2253692 12.316516) with tilt (0 0 0) triclinic box = (-9.4980926 -8.2253692 -12.316516) to (9.4980926 8.2253692 12.316516) with tilt (0 0 0) triclinic box = (-9.4980926 -8.2253692 -12.316516) to (9.4980926 8.2253692 12.316516) 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) = 0.27027299 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021511705 estimated relative force accuracy = 6.4781861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.42595721 -1.300322 -9054.1042 -9096.6839 29589.645 -2.1949336e-12 1.5156114e-11 -0.39009369 -29.986138 -8935.706 -8977.729 29202.709 -2.1662311e-12 1.4957922e-11 -0.38499254 Loop time of 8.61e-07 on 1 procs for 0 steps with 432 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.500463 -8.2253692 -12.316516) to (9.500463 8.2253692 12.316516) with tilt (0 0 0) triclinic box = (-9.500463 -8.227422 -12.316516) to (9.500463 8.227422 12.316516) with tilt (0 0 0) triclinic box = (-9.500463 -8.227422 -12.31959) to (9.500463 8.227422 12.31959) with tilt (0 0 0) triclinic box = (-9.500463 -8.227422 -12.31959) to (9.500463 8.227422 12.31959) with tilt (0 0 0) triclinic box = (-9.500463 -8.227422 -12.31959) to (9.500463 8.227422 12.31959) with tilt (0 0 0) triclinic box = (-9.500463 -8.227422 -12.31959) to (9.500463 8.227422 12.31959) 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) = 0.2702594 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021527095 estimated relative force accuracy = 6.4828208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41484974 -1.3003502 -9819.3761 -9861.631 28534.705 -1.6521893e-11 2.0077184e-12 -0.39193395 -29.986787 -9690.9708 -9732.6731 28161.564 -1.6305841e-11 1.981464e-12 -0.38680873 Loop time of 9.11e-07 on 1 procs for 0 steps with 432 atoms 329.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5028334 -8.227422 -12.31959) to (9.5028334 8.227422 12.31959) with tilt (0 0 0) triclinic box = (-9.5028334 -8.2294748 -12.31959) to (9.5028334 8.2294748 12.31959) with tilt (0 0 0) triclinic box = (-9.5028334 -8.2294748 -12.322664) to (9.5028334 8.2294748 12.322664) with tilt (0 0 0) triclinic box = (-9.5028334 -8.2294748 -12.322664) to (9.5028334 8.2294748 12.322664) with tilt (0 0 0) triclinic box = (-9.5028334 -8.2294748 -12.322664) to (9.5028334 8.2294748 12.322664) with tilt (0 0 0) triclinic box = (-9.5028334 -8.2294748 -12.322664) to (9.5028334 8.2294748 12.322664) 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) = 0.2702458 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021542494 estimated relative force accuracy = 6.4874581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40374096 -1.3003712 -10583.753 -10625.684 27481.007 -2.5949217e-11 -2.4473404e-11 -0.39001443 -29.987272 -10445.352 -10486.734 27121.645 -2.5609886e-11 -2.4153372e-11 -0.38491432 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5052037 -8.2294748 -12.322664) to (9.5052037 8.2294748 12.322664) with tilt (0 0 0) triclinic box = (-9.5052037 -8.2315275 -12.322664) to (9.5052037 8.2315275 12.322664) with tilt (0 0 0) triclinic box = (-9.5052037 -8.2315275 -12.325737) to (9.5052037 8.2315275 12.325737) with tilt (0 0 0) triclinic box = (-9.5052037 -8.2315275 -12.325737) to (9.5052037 8.2315275 12.325737) with tilt (0 0 0) triclinic box = (-9.5052037 -8.2315275 -12.325737) to (9.5052037 8.2315275 12.325737) with tilt (0 0 0) triclinic box = (-9.5052037 -8.2315275 -12.325737) to (9.5052037 8.2315275 12.325737) 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) = 0.2702322 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021557902 estimated relative force accuracy = 6.492098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.39263116 -1.300385 -11347.212 -11388.821 26428.541 -1.5232278e-11 -6.6263927e-12 -0.39205624 -29.987591 -11198.828 -11239.893 26082.942 -1.503309e-11 -6.5397412e-12 -0.38692942 Loop time of 1.473e-06 on 1 procs for 0 steps with 432 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.473e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5075741 -8.2315275 -12.325737) to (9.5075741 8.2315275 12.325737) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.325737) to (9.5075741 8.2335803 12.325737) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) 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) = 0.27021861 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021573317 estimated relative force accuracy = 6.4967405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38152019 -1.3003917 -12109.766 -12151.05 25377.304 -1.0681358e-11 -5.7648812e-12 -0.3913473 -29.987745 -11951.41 -11992.154 25045.452 -1.0541681e-11 -5.6894954e-12 -0.38622976 Loop time of 1.854e-06 on 1 procs for 0 steps with 432 atoms 269.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.854e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5099445 -8.2335803 -12.328811) to (9.5099445 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5099445 -8.235633 -12.328811) to (9.5099445 8.235633 12.328811) with tilt (0 0 0) triclinic box = (-9.5099445 -8.235633 -12.331885) to (9.5099445 8.235633 12.331885) with tilt (0 0 0) triclinic box = (-9.5099445 -8.235633 -12.331885) to (9.5099445 8.235633 12.331885) with tilt (0 0 0) triclinic box = (-9.5099445 -8.235633 -12.331885) to (9.5099445 8.235633 12.331885) with tilt (0 0 0) triclinic box = (-9.5099445 -8.235633 -12.331885) to (9.5099445 8.235633 12.331885) 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) = 0.27020501 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021588742 estimated relative force accuracy = 6.5013855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.37040804 -1.3003913 -12871.421 -12912.39 24327.287 -3.5859076e-11 4.5066072e-12 -0.39223514 -29.987735 -12703.105 -12743.538 24009.165 -3.5390156e-11 4.4476755e-12 -0.38710599 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5123149 -8.235633 -12.331885) to (9.5123149 8.235633 12.331885) with tilt (0 0 0) triclinic box = (-9.5123149 -8.2376858 -12.331885) to (9.5123149 8.2376858 12.331885) with tilt (0 0 0) triclinic box = (-9.5123149 -8.2376858 -12.334959) to (9.5123149 8.2376858 12.334959) with tilt (0 0 0) triclinic box = (-9.5123149 -8.2376858 -12.334959) to (9.5123149 8.2376858 12.334959) with tilt (0 0 0) triclinic box = (-9.5123149 -8.2376858 -12.334959) to (9.5123149 8.2376858 12.334959) with tilt (0 0 0) triclinic box = (-9.5123149 -8.2376858 -12.334959) to (9.5123149 8.2376858 12.334959) 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) = 0.27019142 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021604175 estimated relative force accuracy = 6.5060331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35929476 -1.3003836 -13632.168 -13672.813 23278.51 -2.2225159e-11 1.4536971e-11 -0.39090247 -29.987559 -13453.904 -13494.018 22974.103 -2.1934527e-11 1.4346875e-11 -0.38579074 Loop time of 9.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5146853 -8.2376858 -12.334959) to (9.5146853 8.2376858 12.334959) with tilt (0 0 0) triclinic box = (-9.5146853 -8.2397385 -12.334959) to (9.5146853 8.2397385 12.334959) with tilt (0 0 0) triclinic box = (-9.5146853 -8.2397385 -12.338033) to (9.5146853 8.2397385 12.338033) with tilt (0 0 0) triclinic box = (-9.5146853 -8.2397385 -12.338033) to (9.5146853 8.2397385 12.338033) with tilt (0 0 0) triclinic box = (-9.5146853 -8.2397385 -12.338033) to (9.5146853 8.2397385 12.338033) with tilt (0 0 0) triclinic box = (-9.5146853 -8.2397385 -12.338033) to (9.5146853 8.2397385 12.338033) 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) = 0.27017783 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021619616 estimated relative force accuracy = 6.5106833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34818042 -1.3003687 -14392 -14432.323 22230.966 -2.0741279e-11 7.3668061e-13 -0.39258748 -29.987216 -14203.799 -14243.596 21940.257 -2.0470051e-11 7.2704723e-13 -0.38745372 Loop time of 1.062e-06 on 1 procs for 0 steps with 432 atoms 470.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5170556 -8.2397385 -12.338033) to (9.5170556 8.2397385 12.338033) with tilt (0 0 0) triclinic box = (-9.5170556 -8.2417913 -12.338033) to (9.5170556 8.2417913 12.338033) with tilt (0 0 0) triclinic box = (-9.5170556 -8.2417913 -12.341106) to (9.5170556 8.2417913 12.341106) with tilt (0 0 0) triclinic box = (-9.5170556 -8.2417913 -12.341106) to (9.5170556 8.2417913 12.341106) with tilt (0 0 0) triclinic box = (-9.5170556 -8.2417913 -12.341106) to (9.5170556 8.2417913 12.341106) with tilt (0 0 0) triclinic box = (-9.5170556 -8.2417913 -12.341106) to (9.5170556 8.2417913 12.341106) 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) = 0.27016424 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021635066 estimated relative force accuracy = 6.515336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33706494 -1.3003469 -15150.958 -15190.969 21184.61 2.6658749e-11 -3.0344536e-12 -0.38944755 -29.986713 -14952.833 -14992.32 20907.585 2.631014e-11 -2.9947728e-12 -0.38435484 Loop time of 8.51e-07 on 1 procs for 0 steps with 432 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.519426 -8.2417913 -12.341106) to (9.519426 8.2417913 12.341106) with tilt (0 0 0) triclinic box = (-9.519426 -8.243844 -12.341106) to (9.519426 8.243844 12.341106) with tilt (0 0 0) triclinic box = (-9.519426 -8.243844 -12.34418) to (9.519426 8.243844 12.34418) with tilt (0 0 0) triclinic box = (-9.519426 -8.243844 -12.34418) to (9.519426 8.243844 12.34418) with tilt (0 0 0) triclinic box = (-9.519426 -8.243844 -12.34418) to (9.519426 8.243844 12.34418) with tilt (0 0 0) triclinic box = (-9.519426 -8.243844 -12.34418) to (9.519426 8.243844 12.34418) 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) = 0.27015065 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021650525 estimated relative force accuracy = 6.5199913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32594829 -1.3003178 -15908.989 -15948.673 20139.494 1.5257726e-12 1.7541788e-12 -0.39314936 -29.98604 -15700.951 -15740.116 19876.135 1.5058205e-12 1.7312399e-12 -0.38800825 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5217964 -8.243844 -12.34418) to (9.5217964 8.243844 12.34418) with tilt (0 0 0) triclinic box = (-9.5217964 -8.2458968 -12.34418) to (9.5217964 8.2458968 12.34418) with tilt (0 0 0) triclinic box = (-9.5217964 -8.2458968 -12.347254) to (9.5217964 8.2458968 12.347254) with tilt (0 0 0) triclinic box = (-9.5217964 -8.2458968 -12.347254) to (9.5217964 8.2458968 12.347254) with tilt (0 0 0) triclinic box = (-9.5217964 -8.2458968 -12.347254) to (9.5217964 8.2458968 12.347254) with tilt (0 0 0) triclinic box = (-9.5217964 -8.2458968 -12.347254) to (9.5217964 8.2458968 12.347254) 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) = 0.27013706 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021665992 estimated relative force accuracy = 6.5246492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31483054 -1.3002815 -16666.142 -16705.511 19095.624 1.8890288e-11 1.4180963e-11 -0.39112567 -29.985203 -16448.204 -16487.058 18845.916 1.8643265e-11 1.3995523e-11 -0.38601102 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5241667 -8.2458968 -12.347254) to (9.5241667 8.2458968 12.347254) with tilt (0 0 0) triclinic box = (-9.5241667 -8.2479495 -12.347254) to (9.5241667 8.2479495 12.347254) with tilt (0 0 0) triclinic box = (-9.5241667 -8.2479495 -12.350327) to (9.5241667 8.2479495 12.350327) with tilt (0 0 0) triclinic box = (-9.5241667 -8.2479495 -12.350327) to (9.5241667 8.2479495 12.350327) with tilt (0 0 0) triclinic box = (-9.5241667 -8.2479495 -12.350327) to (9.5241667 8.2479495 12.350327) with tilt (0 0 0) triclinic box = (-9.5241667 -8.2479495 -12.350327) to (9.5241667 8.2479495 12.350327) 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) = 0.27012347 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021681468 estimated relative force accuracy = 6.5293096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30371177 -1.3002381 -17422.408 -17461.46 18052.918 -1.7270393e-11 -1.3778575e-11 -0.39131863 -29.984204 -17194.58 -17233.121 17816.845 -1.7044553e-11 -1.3598396e-11 -0.38620146 Loop time of 1.082e-06 on 1 procs for 0 steps with 432 atoms 277.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5265371 -8.2479495 -12.350327) to (9.5265371 8.2479495 12.350327) with tilt (0 0 0) triclinic box = (-9.5265371 -8.2500023 -12.350327) to (9.5265371 8.2500023 12.350327) with tilt (0 0 0) triclinic box = (-9.5265371 -8.2500023 -12.353401) to (9.5265371 8.2500023 12.353401) with tilt (0 0 0) triclinic box = (-9.5265371 -8.2500023 -12.353401) to (9.5265371 8.2500023 12.353401) with tilt (0 0 0) triclinic box = (-9.5265371 -8.2500023 -12.353401) to (9.5265371 8.2500023 12.353401) with tilt (0 0 0) triclinic box = (-9.5265371 -8.2500023 -12.353401) to (9.5265371 8.2500023 12.353401) 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) = 0.27010988 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021696952 estimated relative force accuracy = 6.5339726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.2925918 -1.3001876 -18177.759 -18216.491 17011.443 1.9384617e-11 -3.1625216e-12 -0.39047193 -29.983039 -17940.054 -17978.279 16788.989 1.913113e-11 -3.1211662e-12 -0.38536583 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5289075 -8.2500023 -12.353401) to (9.5289075 8.2500023 12.353401) with tilt (0 0 0) triclinic box = (-9.5289075 -8.252055 -12.353401) to (9.5289075 8.252055 12.353401) with tilt (0 0 0) triclinic box = (-9.5289075 -8.252055 -12.356475) to (9.5289075 8.252055 12.356475) with tilt (0 0 0) triclinic box = (-9.5289075 -8.252055 -12.356475) to (9.5289075 8.252055 12.356475) with tilt (0 0 0) triclinic box = (-9.5289075 -8.252055 -12.356475) to (9.5289075 8.252055 12.356475) with tilt (0 0 0) triclinic box = (-9.5289075 -8.252055 -12.356475) to (9.5289075 8.252055 12.356475) 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) = 0.27009629 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021712445 estimated relative force accuracy = 6.5386382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28147088 -1.3001299 -18932.226 -18970.649 15971.172 -7.886407e-12 -4.2962374e-12 -0.39123453 -29.981708 -18684.655 -18722.575 15762.322 -7.7832785e-12 -4.2400567e-12 -0.38611846 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 367.29608351703291191 found at scale 1.0027500000000000302 at step number 11 Changing box ... triclinic box = (-9.5075741 -8.252055 -12.356475) to (9.5075741 8.252055 12.356475) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.356475) to (9.5075741 8.2335803 12.356475) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) triclinic box = (-9.5075741 -8.2335803 -12.328811) to (9.5075741 8.2335803 12.328811) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021861 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021573317 estimated relative force accuracy = 6.4967405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 -1.3003917 -12109.766 -12151.05 25377.304 2.4190926e-12 -1.7434706e-12 -0.3913473 -29.987745 -11951.41 -11992.154 25045.452 2.3874587e-12 -1.7206717e-12 -0.38622976 50 0 -1.3014266 -0.0062519016 -0.0048228614 -0.0026857335 9.1783157e-12 -1.1234224e-11 -0.11335426 -30.01161 -0.0061701472 -0.0047597942 -0.0026506128 9.0582933e-12 -1.1087318e-11 -0.11187196 Loop time of 0.417637 on 1 procs for 50 steps with 432 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -29.9877448889155 -30.0116103087141 -30.0116103087141 Force two-norm initial, final = 3404.0838 0.0084156634 Force max component initial, final = 2820.1642 0.008364377 Final line search alpha, max atom move = 0.0059777315 5e-05 Iterations, force evaluations = 50 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.201 | 0.201 | 0.201 | 0.0 | 48.13 Bond | 0.043053 | 0.043053 | 0.043053 | 0.0 | 10.31 Kspace | 0.069493 | 0.069493 | 0.069493 | 0.0 | 16.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013756 | 0.0013756 | 0.0013756 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014403 | 0.00014403 | 0.00014403 | 0.0 | 0.03 Other | | 0.1026 | | | 24.56 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029774 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021448444 estimated relative force accuracy = 6.4591353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 50 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 50 0.10373402 -1.3014266 -0.035909501 -0.03448133 0.00038085382 3.2784261e-11 1.5693061e-11 -0.11335379 -30.011611 -0.035439922 -0.034030427 0.0003758735 3.235555e-11 1.5487847e-11 -0.11187149 137 0.0005574307 -1.3014948 620.97027 750.861 -7318.121 -3.9492433e-12 4.6600335e-11 0.05562811 -30.013184 612.85001 741.04219 -7222.4239 -3.8976001e-12 4.5990955e-11 0.054900676 Loop time of 0.473678 on 1 procs for 87 steps with 432 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 = -30.0116108619294 -30.0131843896737 -30.0131843263381 Force two-norm initial, final = 36.021866 0.21428159 Force max component initial, final = 2.3921634 0.012854657 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 87 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30985 | 0.30985 | 0.30985 | 0.0 | 65.41 Bond | 0.062294 | 0.062294 | 0.062294 | 0.0 | 13.15 Kspace | 0.098375 | 0.098375 | 0.098375 | 0.0 | 20.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020545 | 0.0020545 | 0.0020545 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001108 | | | 0.23 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-9.4328897 -8.2098665 -12.384972) to (9.4328897 8.2098665 12.384972) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4328897 -8.1688171 -12.384972) to (9.4328897 8.1688171 12.384972) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4328897 -8.1688171 -12.323047) to (9.4328897 8.1688171 12.323047) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4328897 -8.1688171 -12.323047) to (9.4328897 8.1688171 12.323047) with tilt (-1.184646e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4328897 -8.1688171 -12.323047) to (9.4328897 8.1688171 12.323047) with tilt (-1.184646e-16 -1.1628307e-17 -3.8561717e-06) triclinic box = (-9.4328897 -8.1688171 -12.323047) to (9.4328897 8.1688171 12.323047) with tilt (-1.184646e-16 -1.1628307e-17 -3.8368909e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057016 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021142929 estimated relative force accuracy = 6.3671303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.222321 -1.3004946 16202.221 16332.961 13782.758 -6.2692408e-11 7.8189764e-11 0.056738502 -29.990118 15990.349 16119.379 13602.524 -6.1872596e-11 7.7167297e-11 0.055996548 Loop time of 9.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4352598 -8.1688171 -12.323047) to (9.4352598 8.1688171 12.323047) with tilt (-1.184646e-16 -1.1628307e-17 -3.8368909e-06) triclinic box = (-9.4352598 -8.1708696 -12.323047) to (9.4352598 8.1708696 12.323047) with tilt (-1.184646e-16 -1.1628307e-17 -3.8368909e-06) triclinic box = (-9.4352598 -8.1708696 -12.326143) to (9.4352598 8.1708696 12.326143) with tilt (-1.184646e-16 -1.1628307e-17 -3.8368909e-06) triclinic box = (-9.4352598 -8.1708696 -12.326143) to (9.4352598 8.1708696 12.326143) with tilt (-1.1849437e-16 -1.1628307e-17 -3.8368909e-06) triclinic box = (-9.4352598 -8.1708696 -12.326143) to (9.4352598 8.1708696 12.326143) with tilt (-1.1849437e-16 -1.1631229e-17 -3.8368909e-06) triclinic box = (-9.4352598 -8.1708696 -12.326143) to (9.4352598 8.1708696 12.326143) with tilt (-1.1849437e-16 -1.1631229e-17 -3.8378549e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055653 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021158124 estimated relative force accuracy = 6.3717062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.21120929 -1.300544 15444.354 15554.408 12716.422 -2.9510761e-11 1.2156638e-10 0.057126011 -29.991257 15242.393 15351.007 12550.133 -2.9124857e-11 1.1997669e-10 0.05637899 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4376299 -8.1708696 -12.326143) to (9.4376299 8.1708696 12.326143) with tilt (-1.1849437e-16 -1.1631229e-17 -3.8378549e-06) triclinic box = (-9.4376299 -8.1729221 -12.326143) to (9.4376299 8.1729221 12.326143) with tilt (-1.1849437e-16 -1.1631229e-17 -3.8378549e-06) triclinic box = (-9.4376299 -8.1729221 -12.329239) to (9.4376299 8.1729221 12.329239) with tilt (-1.1849437e-16 -1.1631229e-17 -3.8378549e-06) triclinic box = (-9.4376299 -8.1729221 -12.329239) to (9.4376299 8.1729221 12.329239) with tilt (-1.1852413e-16 -1.1631229e-17 -3.8378549e-06) triclinic box = (-9.4376299 -8.1729221 -12.329239) to (9.4376299 8.1729221 12.329239) with tilt (-1.1852413e-16 -1.163415e-17 -3.8378549e-06) triclinic box = (-9.4376299 -8.1729221 -12.329239) to (9.4376299 8.1729221 12.329239) with tilt (-1.1852413e-16 -1.163415e-17 -3.8388189e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705429 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021173328 estimated relative force accuracy = 6.3762847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.20009261 -1.3006239 14656.035 14786.691 11651.004 -6.243994e-11 4.5881978e-11 0.056874895 -29.993099 14464.382 14593.329 11498.647 -6.162343e-11 4.5281992e-11 0.056131157 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4399999 -8.1729221 -12.329239) to (9.4399999 8.1729221 12.329239) with tilt (-1.1852413e-16 -1.163415e-17 -3.8388189e-06) triclinic box = (-9.4399999 -8.1749745 -12.329239) to (9.4399999 8.1749745 12.329239) with tilt (-1.1852413e-16 -1.163415e-17 -3.8388189e-06) triclinic box = (-9.4399999 -8.1749745 -12.332335) to (9.4399999 8.1749745 12.332335) with tilt (-1.1852413e-16 -1.163415e-17 -3.8388189e-06) triclinic box = (-9.4399999 -8.1749745 -12.332335) to (9.4399999 8.1749745 12.332335) with tilt (-1.185539e-16 -1.163415e-17 -3.8388189e-06) triclinic box = (-9.4399999 -8.1749745 -12.332335) to (9.4399999 8.1749745 12.332335) with tilt (-1.185539e-16 -1.1637072e-17 -3.8388189e-06) triclinic box = (-9.4399999 -8.1749745 -12.332335) to (9.4399999 8.1749745 12.332335) with tilt (-1.185539e-16 -1.1637072e-17 -3.839783e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052928 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002118854 estimated relative force accuracy = 6.3808657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.188971 -1.3007336 13868.309 13998.922 10586.522 -5.4770876e-11 1.4070404e-10 0.056992933 -29.995629 13686.956 13815.862 10448.085 -5.4054652e-11 1.3886409e-10 0.056247652 Loop time of 1.462e-06 on 1 procs for 0 steps with 432 atoms 205.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.462e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.44237 -8.1749745 -12.332335) to (9.44237 8.1749745 12.332335) with tilt (-1.185539e-16 -1.1637072e-17 -3.839783e-06) triclinic box = (-9.44237 -8.177027 -12.332335) to (9.44237 8.177027 12.332335) with tilt (-1.185539e-16 -1.1637072e-17 -3.839783e-06) triclinic box = (-9.44237 -8.177027 -12.335432) to (9.44237 8.177027 12.335432) with tilt (-1.185539e-16 -1.1637072e-17 -3.839783e-06) triclinic box = (-9.44237 -8.177027 -12.335432) to (9.44237 8.177027 12.335432) with tilt (-1.1858366e-16 -1.1637072e-17 -3.839783e-06) triclinic box = (-9.44237 -8.177027 -12.335432) to (9.44237 8.177027 12.335432) with tilt (-1.1858366e-16 -1.1639994e-17 -3.839783e-06) triclinic box = (-9.44237 -8.177027 -12.335432) to (9.44237 8.177027 12.335432) with tilt (-1.1858366e-16 -1.1639994e-17 -3.840747e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051565 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002120376 estimated relative force accuracy = 6.3854493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.17784817 -1.3008362 13081.505 13212.078 9523.325 -5.0428669e-11 1.6002746e-10 0.05690807 -29.997995 12910.441 13039.307 9398.791 -4.9769226e-11 1.5793483e-10 0.056163899 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4447401 -8.177027 -12.335432) to (9.4447401 8.177027 12.335432) with tilt (-1.1858366e-16 -1.1639994e-17 -3.840747e-06) triclinic box = (-9.4447401 -8.1790795 -12.335432) to (9.4447401 8.1790795 12.335432) with tilt (-1.1858366e-16 -1.1639994e-17 -3.840747e-06) triclinic box = (-9.4447401 -8.1790795 -12.338528) to (9.4447401 8.1790795 12.338528) with tilt (-1.1858366e-16 -1.1639994e-17 -3.840747e-06) triclinic box = (-9.4447401 -8.1790795 -12.338528) to (9.4447401 8.1790795 12.338528) with tilt (-1.1861343e-16 -1.1639994e-17 -3.840747e-06) triclinic box = (-9.4447401 -8.1790795 -12.338528) to (9.4447401 8.1790795 12.338528) with tilt (-1.1861343e-16 -1.1642915e-17 -3.840747e-06) triclinic box = (-9.4447401 -8.1790795 -12.338528) to (9.4447401 8.1790795 12.338528) with tilt (-1.1861343e-16 -1.1642915e-17 -3.8417111e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050202 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021218989 estimated relative force accuracy = 6.3900355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.16672418 -1.3009315 12295.693 12426.218 8461.361 -3.0124879e-11 1.3120553e-10 0.056764383 -30.000194 12134.906 12263.724 8350.714 -2.9730944e-11 1.2948979e-10 0.05602209 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4471102 -8.1790795 -12.338528) to (9.4471102 8.1790795 12.338528) with tilt (-1.1861343e-16 -1.1642915e-17 -3.8417111e-06) triclinic box = (-9.4471102 -8.1811319 -12.338528) to (9.4471102 8.1811319 12.338528) with tilt (-1.1861343e-16 -1.1642915e-17 -3.8417111e-06) triclinic box = (-9.4471102 -8.1811319 -12.341624) to (9.4471102 8.1811319 12.341624) with tilt (-1.1861343e-16 -1.1642915e-17 -3.8417111e-06) triclinic box = (-9.4471102 -8.1811319 -12.341624) to (9.4471102 8.1811319 12.341624) with tilt (-1.1864319e-16 -1.1642915e-17 -3.8417111e-06) triclinic box = (-9.4471102 -8.1811319 -12.341624) to (9.4471102 8.1811319 12.341624) with tilt (-1.1864319e-16 -1.1645837e-17 -3.8417111e-06) triclinic box = (-9.4471102 -8.1811319 -12.341624) to (9.4471102 8.1811319 12.341624) with tilt (-1.1864319e-16 -1.1645837e-17 -3.8426751e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2704884 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021234226 estimated relative force accuracy = 6.3946242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.15559897 -1.3010197 11510.808 11641.293 7400.6629 -4.0040522e-11 1.0183951e-10 0.056921686 -30.002227 11360.285 11489.063 7303.8864 -3.9516922e-11 1.0050778e-10 0.056177336 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4494802 -8.1811319 -12.341624) to (9.4494802 8.1811319 12.341624) with tilt (-1.1864319e-16 -1.1645837e-17 -3.8426751e-06) triclinic box = (-9.4494802 -8.1831844 -12.341624) to (9.4494802 8.1831844 12.341624) with tilt (-1.1864319e-16 -1.1645837e-17 -3.8426751e-06) triclinic box = (-9.4494802 -8.1831844 -12.34472) to (9.4494802 8.1831844 12.34472) with tilt (-1.1864319e-16 -1.1645837e-17 -3.8426751e-06) triclinic box = (-9.4494802 -8.1831844 -12.34472) to (9.4494802 8.1831844 12.34472) with tilt (-1.1867296e-16 -1.1645837e-17 -3.8426751e-06) triclinic box = (-9.4494802 -8.1831844 -12.34472) to (9.4494802 8.1831844 12.34472) with tilt (-1.1867296e-16 -1.1648759e-17 -3.8426751e-06) triclinic box = (-9.4494802 -8.1831844 -12.34472) to (9.4494802 8.1831844 12.34472) with tilt (-1.1867296e-16 -1.1648759e-17 -3.8436392e-06) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047477 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021249472 estimated relative force accuracy = 6.3992155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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) 137 0.14447251 -1.3011006 10726.858 10857.301 6341.2387 -2.3165177e-11 1.4103253e-10 0.056512904 -30.004092 10586.586 10715.323 6258.3161 -2.2862252e-11 1.3918829e-10 0.0557739 Loop time of 9.02e-07 on 1 procs for 0 steps with 432 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4518503 -8.1831844 -12.34472) to (9.4518503 8.1831844 12.34472) with tilt (-1.1867296e-16 -1.1648759e-17 -3.8436392e-06) triclinic box = (-9.4518503 -8.1852369 -12.34472) to (9.4518503 8.1852369 12.34472) with tilt (-1.1867296e-16 -1.1648759e-17 -3.8436392e-06) triclinic box = (-9.4518503 -8.1852369 -12.347817) to (9.4518503 8.1852369 12.347817) with tilt (-1.1867296e-16 -1.1648759e-17 -3.8436392e-06) triclinic box = (-9.4518503 -8.1852369 -12.347817) to (9.4518503 8.1852369 12.347817) with tilt (-1.1870272e-16 -1.1648759e-17 -3.8436392e-06) triclinic box = (-9.4518503 -8.1852369 -12.347817) to (9.4518503 8.1852369 12.347817) with tilt (-1.1870272e-16 -1.165168e-17 -3.8436392e-06) triclinic box = (-9.4518503 -8.1852369 -12.347817) to (9.4518503 8.1852369 12.347817) with tilt (-1.1870272e-16 -1.165168e-17 -3.8446032e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046115 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021264727 estimated relative force accuracy = 6.4038093e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.13334491 -1.3011742 9943.8871 10074.287 5283.0685 -9.0573966e-12 1.82437e-10 0.056654652 -30.005789 9813.8535 9942.5478 5213.9832 -8.9389555e-12 1.8005132e-10 0.055913794 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4542204 -8.1852369 -12.347817) to (9.4542204 8.1852369 12.347817) with tilt (-1.1870272e-16 -1.165168e-17 -3.8446032e-06) triclinic box = (-9.4542204 -8.1872893 -12.347817) to (9.4542204 8.1872893 12.347817) with tilt (-1.1870272e-16 -1.165168e-17 -3.8446032e-06) triclinic box = (-9.4542204 -8.1872893 -12.350913) to (9.4542204 8.1872893 12.350913) with tilt (-1.1870272e-16 -1.165168e-17 -3.8446032e-06) triclinic box = (-9.4542204 -8.1872893 -12.350913) to (9.4542204 8.1872893 12.350913) with tilt (-1.1873249e-16 -1.165168e-17 -3.8446032e-06) triclinic box = (-9.4542204 -8.1872893 -12.350913) to (9.4542204 8.1872893 12.350913) with tilt (-1.1873249e-16 -1.1654602e-17 -3.8446032e-06) triclinic box = (-9.4542204 -8.1872893 -12.350913) to (9.4542204 8.1872893 12.350913) with tilt (-1.1873249e-16 -1.1654602e-17 -3.8455672e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044753 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002127999 estimated relative force accuracy = 6.4084057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.12221609 -1.3012407 9161.8335 9292.191 4226.1157 -2.9677858e-11 1.9162506e-10 0.056551258 -30.007323 9042.0267 9170.6795 4170.8519 -2.9289769e-11 1.8911923e-10 0.055811752 Loop time of 9.31e-07 on 1 procs for 0 steps with 432 atoms 214.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.31e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4565904 -8.1872893 -12.350913) to (9.4565904 8.1872893 12.350913) with tilt (-1.1873249e-16 -1.1654602e-17 -3.8455672e-06) triclinic box = (-9.4565904 -8.1893418 -12.350913) to (9.4565904 8.1893418 12.350913) with tilt (-1.1873249e-16 -1.1654602e-17 -3.8455672e-06) triclinic box = (-9.4565904 -8.1893418 -12.354009) to (9.4565904 8.1893418 12.354009) with tilt (-1.1873249e-16 -1.1654602e-17 -3.8455672e-06) triclinic box = (-9.4565904 -8.1893418 -12.354009) to (9.4565904 8.1893418 12.354009) with tilt (-1.1876225e-16 -1.1654602e-17 -3.8455672e-06) triclinic box = (-9.4565904 -8.1893418 -12.354009) to (9.4565904 8.1893418 12.354009) with tilt (-1.1876225e-16 -1.1657524e-17 -3.8455672e-06) triclinic box = (-9.4565904 -8.1893418 -12.354009) to (9.4565904 8.1893418 12.354009) with tilt (-1.1876225e-16 -1.1657524e-17 -3.8465313e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043391 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021295261 estimated relative force accuracy = 6.4130047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.11108607 -1.3012999 8380.707 8511.0223 3170.4656 -1.2785183e-11 2.8154359e-10 0.056548171 -30.008688 8271.1148 8399.7259 3129.0062 -1.2617995e-11 2.7786192e-10 0.055808706 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4589605 -8.1893418 -12.354009) to (9.4589605 8.1893418 12.354009) with tilt (-1.1876225e-16 -1.1657524e-17 -3.8465313e-06) triclinic box = (-9.4589605 -8.1913943 -12.354009) to (9.4589605 8.1913943 12.354009) with tilt (-1.1876225e-16 -1.1657524e-17 -3.8465313e-06) triclinic box = (-9.4589605 -8.1913943 -12.357105) to (9.4589605 8.1913943 12.357105) with tilt (-1.1876225e-16 -1.1657524e-17 -3.8465313e-06) triclinic box = (-9.4589605 -8.1913943 -12.357105) to (9.4589605 8.1913943 12.357105) with tilt (-1.1879202e-16 -1.1657524e-17 -3.8465313e-06) triclinic box = (-9.4589605 -8.1913943 -12.357105) to (9.4589605 8.1913943 12.357105) with tilt (-1.1879202e-16 -1.1660445e-17 -3.8465313e-06) triclinic box = (-9.4589605 -8.1913943 -12.357105) to (9.4589605 8.1913943 12.357105) with tilt (-1.1879202e-16 -1.1660445e-17 -3.8474953e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042029 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021310541 estimated relative force accuracy = 6.4176062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.09995499 -1.3013517 7600.5662 7730.8371 2116.0193 -3.812255e-11 2.6697676e-10 0.056692284 -30.009884 7501.1756 7629.743 2088.3487 -3.7624031e-11 2.6348558e-10 0.055950934 Loop time of 8.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4613306 -8.1913943 -12.357105) to (9.4613306 8.1913943 12.357105) with tilt (-1.1879202e-16 -1.1660445e-17 -3.8474953e-06) triclinic box = (-9.4613306 -8.1934467 -12.357105) to (9.4613306 8.1934467 12.357105) with tilt (-1.1879202e-16 -1.1660445e-17 -3.8474953e-06) triclinic box = (-9.4613306 -8.1934467 -12.360202) to (9.4613306 8.1934467 12.360202) with tilt (-1.1879202e-16 -1.1660445e-17 -3.8474953e-06) triclinic box = (-9.4613306 -8.1934467 -12.360202) to (9.4613306 8.1934467 12.360202) with tilt (-1.1882178e-16 -1.1660445e-17 -3.8474953e-06) triclinic box = (-9.4613306 -8.1934467 -12.360202) to (9.4613306 8.1934467 12.360202) with tilt (-1.1882178e-16 -1.1663367e-17 -3.8474953e-06) triclinic box = (-9.4613306 -8.1934467 -12.360202) to (9.4613306 8.1934467 12.360202) with tilt (-1.1882178e-16 -1.1663367e-17 -3.8484594e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040667 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002132583 estimated relative force accuracy = 6.4222103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.088822593 -1.3013967 6821.3078 6951.5378 1062.8374 -2.2252998e-11 2.599632e-10 0.056429371 -30.01092 6732.1073 6860.6344 1048.9389 -2.1962001e-11 2.5656373e-10 0.055691459 Loop time of 9.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4637007 -8.1934467 -12.360202) to (9.4637007 8.1934467 12.360202) with tilt (-1.1882178e-16 -1.1663367e-17 -3.8484594e-06) triclinic box = (-9.4637007 -8.1954992 -12.360202) to (9.4637007 8.1954992 12.360202) with tilt (-1.1882178e-16 -1.1663367e-17 -3.8484594e-06) triclinic box = (-9.4637007 -8.1954992 -12.363298) to (9.4637007 8.1954992 12.363298) with tilt (-1.1882178e-16 -1.1663367e-17 -3.8484594e-06) triclinic box = (-9.4637007 -8.1954992 -12.363298) to (9.4637007 8.1954992 12.363298) with tilt (-1.1885155e-16 -1.1663367e-17 -3.8484594e-06) triclinic box = (-9.4637007 -8.1954992 -12.363298) to (9.4637007 8.1954992 12.363298) with tilt (-1.1885155e-16 -1.1666289e-17 -3.8484594e-06) triclinic box = (-9.4637007 -8.1954992 -12.363298) to (9.4637007 8.1954992 12.363298) with tilt (-1.1885155e-16 -1.1666289e-17 -3.8494234e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039305 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021341127 estimated relative force accuracy = 6.4268169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.077689148 -1.3014341 6043.0241 6173.2094 10.896854 -2.4486919e-11 2.8082563e-10 0.056563652 -30.011784 5964.0011 6092.484 10.754358 -2.416671e-11 2.7715335e-10 0.055823984 Loop time of 9.91e-07 on 1 procs for 0 steps with 432 atoms 201.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4660707 -8.1954992 -12.363298) to (9.4660707 8.1954992 12.363298) with tilt (-1.1885155e-16 -1.1666289e-17 -3.8494234e-06) triclinic box = (-9.4660707 -8.1975517 -12.363298) to (9.4660707 8.1975517 12.363298) with tilt (-1.1885155e-16 -1.1666289e-17 -3.8494234e-06) triclinic box = (-9.4660707 -8.1975517 -12.366394) to (9.4660707 8.1975517 12.366394) with tilt (-1.1885155e-16 -1.1666289e-17 -3.8494234e-06) triclinic box = (-9.4660707 -8.1975517 -12.366394) to (9.4660707 8.1975517 12.366394) with tilt (-1.1888131e-16 -1.1666289e-17 -3.8494234e-06) triclinic box = (-9.4660707 -8.1975517 -12.366394) to (9.4660707 8.1975517 12.366394) with tilt (-1.1888131e-16 -1.1669211e-17 -3.8494234e-06) triclinic box = (-9.4660707 -8.1975517 -12.366394) to (9.4660707 8.1975517 12.366394) with tilt (-1.1888131e-16 -1.1669211e-17 -3.8503875e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037943 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021356432 estimated relative force accuracy = 6.4314261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.066554436 -1.3014644 5265.6597 5395.8045 -1039.8078 -3.4401639e-11 2.2553947e-10 0.056535735 -30.012483 5196.8021 5325.245 -1026.2105 -3.3951778e-11 2.2259015e-10 0.055796432 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4684408 -8.1975517 -12.366394) to (9.4684408 8.1975517 12.366394) with tilt (-1.1888131e-16 -1.1669211e-17 -3.8503875e-06) triclinic box = (-9.4684408 -8.1996041 -12.366394) to (9.4684408 8.1996041 12.366394) with tilt (-1.1888131e-16 -1.1669211e-17 -3.8503875e-06) triclinic box = (-9.4684408 -8.1996041 -12.36949) to (9.4684408 8.1996041 12.36949) with tilt (-1.1888131e-16 -1.1669211e-17 -3.8503875e-06) triclinic box = (-9.4684408 -8.1996041 -12.36949) to (9.4684408 8.1996041 12.36949) with tilt (-1.1891108e-16 -1.1669211e-17 -3.8503875e-06) triclinic box = (-9.4684408 -8.1996041 -12.36949) to (9.4684408 8.1996041 12.36949) with tilt (-1.1891108e-16 -1.1672132e-17 -3.8503875e-06) triclinic box = (-9.4684408 -8.1996041 -12.36949) to (9.4684408 8.1996041 12.36949) with tilt (-1.1891108e-16 -1.1672132e-17 -3.8513515e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036581 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021371746 estimated relative force accuracy = 6.4360379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.055418673 -1.3014876 4489.2247 4619.3254 -2089.277 -2.3753798e-11 2.3945055e-10 0.056413109 -30.013018 4430.5203 4558.9197 -2061.9561 -2.3443176e-11 2.3631932e-10 0.05567541 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4708109 -8.1996041 -12.36949) to (9.4708109 8.1996041 12.36949) with tilt (-1.1891108e-16 -1.1672132e-17 -3.8513515e-06) triclinic box = (-9.4708109 -8.2016566 -12.36949) to (9.4708109 8.2016566 12.36949) with tilt (-1.1891108e-16 -1.1672132e-17 -3.8513515e-06) triclinic box = (-9.4708109 -8.2016566 -12.372587) to (9.4708109 8.2016566 12.372587) with tilt (-1.1891108e-16 -1.1672132e-17 -3.8513515e-06) triclinic box = (-9.4708109 -8.2016566 -12.372587) to (9.4708109 8.2016566 12.372587) with tilt (-1.1894084e-16 -1.1672132e-17 -3.8513515e-06) triclinic box = (-9.4708109 -8.2016566 -12.372587) to (9.4708109 8.2016566 12.372587) with tilt (-1.1894084e-16 -1.1675054e-17 -3.8513515e-06) triclinic box = (-9.4708109 -8.2016566 -12.372587) to (9.4708109 8.2016566 12.372587) with tilt (-1.1894084e-16 -1.1675054e-17 -3.8523155e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703522 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021387069 estimated relative force accuracy = 6.4406523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.044281708 -1.3015033 3713.7397 3843.8006 -3137.4873 -5.1120968e-11 2.5750017e-10 0.05629881 -30.01338 3665.1762 3793.5363 -3096.4592 -5.0452473e-11 2.5413291e-10 0.055562605 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.473181 -8.2016566 -12.372587) to (9.473181 8.2016566 12.372587) with tilt (-1.1894084e-16 -1.1675054e-17 -3.8523155e-06) triclinic box = (-9.473181 -8.2037091 -12.372587) to (9.473181 8.2037091 12.372587) with tilt (-1.1894084e-16 -1.1675054e-17 -3.8523155e-06) triclinic box = (-9.473181 -8.2037091 -12.375683) to (9.473181 8.2037091 12.375683) with tilt (-1.1894084e-16 -1.1675054e-17 -3.8523155e-06) triclinic box = (-9.473181 -8.2037091 -12.375683) to (9.473181 8.2037091 12.375683) with tilt (-1.1897061e-16 -1.1675054e-17 -3.8523155e-06) triclinic box = (-9.473181 -8.2037091 -12.375683) to (9.473181 8.2037091 12.375683) with tilt (-1.1897061e-16 -1.1677976e-17 -3.8523155e-06) triclinic box = (-9.473181 -8.2037091 -12.375683) to (9.473181 8.2037091 12.375683) with tilt (-1.1897061e-16 -1.1677976e-17 -3.8532796e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033858 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000214024 estimated relative force accuracy = 6.4452692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.033143648 -1.3015122 2939.141 3069.1583 -4184.5187 -3.242111e-11 2.8388574e-10 0.056545484 -30.013585 2900.7066 3029.0237 -4129.7989 -3.1997148e-11 2.8017344e-10 0.055806053 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.475551 -8.2037091 -12.375683) to (9.475551 8.2037091 12.375683) with tilt (-1.1897061e-16 -1.1677976e-17 -3.8532796e-06) triclinic box = (-9.475551 -8.2057615 -12.375683) to (9.475551 8.2057615 12.375683) with tilt (-1.1897061e-16 -1.1677976e-17 -3.8532796e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1897061e-16 -1.1677976e-17 -3.8532796e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1677976e-17 -3.8532796e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8532796e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8542436e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032496 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002141774 estimated relative force accuracy = 6.4498886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.022004358 -1.3015135 2165.5135 2295.4883 -5230.2687 -2.146419e-11 2.6079287e-10 0.056173194 -30.013615 2137.1957 2265.4708 -5161.8739 -2.1183508e-11 2.5738255e-10 0.055438632 Loop time of 9.62e-07 on 1 procs for 0 steps with 432 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4779211 -8.2057615 -12.378779) to (9.4779211 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8542436e-06) triclinic box = (-9.4779211 -8.207814 -12.378779) to (9.4779211 8.207814 12.378779) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8542436e-06) triclinic box = (-9.4779211 -8.207814 -12.381875) to (9.4779211 8.207814 12.381875) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8542436e-06) triclinic box = (-9.4779211 -8.207814 -12.381875) to (9.4779211 8.207814 12.381875) with tilt (-1.1903014e-16 -1.1680897e-17 -3.8542436e-06) triclinic box = (-9.4779211 -8.207814 -12.381875) to (9.4779211 8.207814 12.381875) with tilt (-1.1903014e-16 -1.1683819e-17 -3.8542436e-06) triclinic box = (-9.4779211 -8.207814 -12.381875) to (9.4779211 8.207814 12.381875) with tilt (-1.1903014e-16 -1.1683819e-17 -3.8552077e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031135 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021433088 estimated relative force accuracy = 6.4545107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.010863964 -1.3015078 1392.7799 1522.7154 -6274.7921 -6.4859358e-11 2.1644892e-10 0.05650061 -30.013482 1374.5669 1502.8033 -6192.7383 -6.401121e-11 2.1361848e-10 0.055761767 Loop time of 7.92e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4802912 -8.207814 -12.381875) to (9.4802912 8.207814 12.381875) with tilt (-1.1903014e-16 -1.1683819e-17 -3.8552077e-06) triclinic box = (-9.4802912 -8.2098665 -12.381875) to (9.4802912 8.2098665 12.381875) with tilt (-1.1903014e-16 -1.1683819e-17 -3.8552077e-06) triclinic box = (-9.4802912 -8.2098665 -12.384972) to (9.4802912 8.2098665 12.384972) with tilt (-1.1903014e-16 -1.1683819e-17 -3.8552077e-06) triclinic box = (-9.4802912 -8.2098665 -12.384972) to (9.4802912 8.2098665 12.384972) with tilt (-1.190599e-16 -1.1683819e-17 -3.8552077e-06) triclinic box = (-9.4802912 -8.2098665 -12.384972) to (9.4802912 8.2098665 12.384972) with tilt (-1.190599e-16 -1.1686741e-17 -3.8552077e-06) triclinic box = (-9.4802912 -8.2098665 -12.384972) to (9.4802912 8.2098665 12.384972) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029774 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021448444 estimated relative force accuracy = 6.4591353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.0005574307 -1.3014948 620.97027 750.861 -7318.121 -2.9640003e-11 2.1061145e-10 0.055628108 -30.013184 612.85001 741.04219 -7222.4239 -2.9252409e-11 2.0785734e-10 0.054900674 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4826612 -8.2098665 -12.384972) to (9.4826612 8.2098665 12.384972) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4826612 -8.2119189 -12.384972) to (9.4826612 8.2119189 12.384972) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4826612 -8.2119189 -12.388068) to (9.4826612 8.2119189 12.388068) with tilt (-1.190599e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4826612 -8.2119189 -12.388068) to (9.4826612 8.2119189 12.388068) with tilt (-1.1908967e-16 -1.1686741e-17 -3.8561717e-06) triclinic box = (-9.4826612 -8.2119189 -12.388068) to (9.4826612 8.2119189 12.388068) with tilt (-1.1908967e-16 -1.1689662e-17 -3.8561717e-06) triclinic box = (-9.4826612 -8.2119189 -12.388068) to (9.4826612 8.2119189 12.388068) with tilt (-1.1908967e-16 -1.1689662e-17 -3.8571358e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028413 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021463809 estimated relative force accuracy = 6.4637625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.011485931 -1.3014748 -149.90281 -20.053626 -8360.2476 -3.2866703e-11 2.7399404e-10 0.056606236 -30.012721 -147.94257 -19.79139 -8250.9229 -3.2436914e-11 2.7041109e-10 0.055866011 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4850313 -8.2119189 -12.388068) to (9.4850313 8.2119189 12.388068) with tilt (-1.1908967e-16 -1.1689662e-17 -3.8571358e-06) triclinic box = (-9.4850313 -8.2139714 -12.388068) to (9.4850313 8.2139714 12.388068) with tilt (-1.1908967e-16 -1.1689662e-17 -3.8571358e-06) triclinic box = (-9.4850313 -8.2139714 -12.391164) to (9.4850313 8.2139714 12.391164) with tilt (-1.1908967e-16 -1.1689662e-17 -3.8571358e-06) triclinic box = (-9.4850313 -8.2139714 -12.391164) to (9.4850313 8.2139714 12.391164) with tilt (-1.1911943e-16 -1.1689662e-17 -3.8571358e-06) triclinic box = (-9.4850313 -8.2139714 -12.391164) to (9.4850313 8.2139714 12.391164) with tilt (-1.1911943e-16 -1.1692584e-17 -3.8571358e-06) triclinic box = (-9.4850313 -8.2139714 -12.391164) to (9.4850313 8.2139714 12.391164) with tilt (-1.1911943e-16 -1.1692584e-17 -3.8580998e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027051 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021479183 estimated relative force accuracy = 6.4683922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.02262928 -1.3014474 -919.88288 -790.07083 -9401.0943 -2.6832129e-11 2.2106973e-10 0.056207085 -30.012091 -907.85382 -779.73928 -9278.1587 -2.6481253e-11 2.1817886e-10 0.05547208 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4874014 -8.2139714 -12.391164) to (9.4874014 8.2139714 12.391164) with tilt (-1.1911943e-16 -1.1692584e-17 -3.8580998e-06) triclinic box = (-9.4874014 -8.2160238 -12.391164) to (9.4874014 8.2160238 12.391164) with tilt (-1.1911943e-16 -1.1692584e-17 -3.8580998e-06) triclinic box = (-9.4874014 -8.2160238 -12.39426) to (9.4874014 8.2160238 12.39426) with tilt (-1.1911943e-16 -1.1692584e-17 -3.8580998e-06) triclinic box = (-9.4874014 -8.2160238 -12.39426) to (9.4874014 8.2160238 12.39426) with tilt (-1.191492e-16 -1.1692584e-17 -3.8580998e-06) triclinic box = (-9.4874014 -8.2160238 -12.39426) to (9.4874014 8.2160238 12.39426) with tilt (-1.191492e-16 -1.1695506e-17 -3.8580998e-06) triclinic box = (-9.4874014 -8.2160238 -12.39426) to (9.4874014 8.2160238 12.39426) with tilt (-1.191492e-16 -1.1695506e-17 -3.8590638e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702569 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021494565 estimated relative force accuracy = 6.4730245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.033773769 -1.3014128 -1688.9425 -1559.1805 -10440.749 -3.6988319e-11 2.5492285e-10 0.056194893 -30.011293 -1666.8566 -1538.7916 -10304.218 -3.6504633e-11 2.5158929e-10 0.055460048 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4897715 -8.2160238 -12.39426) to (9.4897715 8.2160238 12.39426) with tilt (-1.191492e-16 -1.1695506e-17 -3.8590638e-06) triclinic box = (-9.4897715 -8.2180763 -12.39426) to (9.4897715 8.2180763 12.39426) with tilt (-1.191492e-16 -1.1695506e-17 -3.8590638e-06) triclinic box = (-9.4897715 -8.2180763 -12.397357) to (9.4897715 8.2180763 12.397357) with tilt (-1.191492e-16 -1.1695506e-17 -3.8590638e-06) triclinic box = (-9.4897715 -8.2180763 -12.397357) to (9.4897715 8.2180763 12.397357) with tilt (-1.1917896e-16 -1.1695506e-17 -3.8590638e-06) triclinic box = (-9.4897715 -8.2180763 -12.397357) to (9.4897715 8.2180763 12.397357) with tilt (-1.1917896e-16 -1.1698427e-17 -3.8590638e-06) triclinic box = (-9.4897715 -8.2180763 -12.397357) to (9.4897715 8.2180763 12.397357) with tilt (-1.1917896e-16 -1.1698427e-17 -3.8600279e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702433 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021509956 estimated relative force accuracy = 6.4776594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.044919533 -1.3013708 -2457.038 -2327.3115 -11479.15 -6.447658e-12 2.8078564e-10 0.055453832 -30.010324 -2424.908 -2296.8778 -11329.04 -6.3633437e-12 2.7711388e-10 0.054728677 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4921415 -8.2180763 -12.397357) to (9.4921415 8.2180763 12.397357) with tilt (-1.1917896e-16 -1.1698427e-17 -3.8600279e-06) triclinic box = (-9.4921415 -8.2201288 -12.397357) to (9.4921415 8.2201288 12.397357) with tilt (-1.1917896e-16 -1.1698427e-17 -3.8600279e-06) triclinic box = (-9.4921415 -8.2201288 -12.400453) to (9.4921415 8.2201288 12.400453) with tilt (-1.1917896e-16 -1.1698427e-17 -3.8600279e-06) triclinic box = (-9.4921415 -8.2201288 -12.400453) to (9.4921415 8.2201288 12.400453) with tilt (-1.1920873e-16 -1.1698427e-17 -3.8600279e-06) triclinic box = (-9.4921415 -8.2201288 -12.400453) to (9.4921415 8.2201288 12.400453) with tilt (-1.1920873e-16 -1.1701349e-17 -3.8600279e-06) triclinic box = (-9.4921415 -8.2201288 -12.400453) to (9.4921415 8.2201288 12.400453) with tilt (-1.1920873e-16 -1.1701349e-17 -3.8609919e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022969 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021525355 estimated relative force accuracy = 6.4822968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.056066081 -1.3013221 -3224.2864 -3094.6028 -12516.39 -1.8351462e-11 2.7367644e-10 0.056461259 -30.0092 -3182.1233 -3054.1355 -12352.717 -1.8111484e-11 2.7009765e-10 0.05572293 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4945116 -8.2201288 -12.400453) to (9.4945116 8.2201288 12.400453) with tilt (-1.1920873e-16 -1.1701349e-17 -3.8609919e-06) triclinic box = (-9.4945116 -8.2221812 -12.400453) to (9.4945116 8.2221812 12.400453) with tilt (-1.1920873e-16 -1.1701349e-17 -3.8609919e-06) triclinic box = (-9.4945116 -8.2221812 -12.403549) to (9.4945116 8.2221812 12.403549) with tilt (-1.1920873e-16 -1.1701349e-17 -3.8609919e-06) triclinic box = (-9.4945116 -8.2221812 -12.403549) to (9.4945116 8.2221812 12.403549) with tilt (-1.1923849e-16 -1.1701349e-17 -3.8609919e-06) triclinic box = (-9.4945116 -8.2221812 -12.403549) to (9.4945116 8.2221812 12.403549) with tilt (-1.1923849e-16 -1.1704271e-17 -3.8609919e-06) triclinic box = (-9.4945116 -8.2221812 -12.403549) to (9.4945116 8.2221812 12.403549) with tilt (-1.1923849e-16 -1.1704271e-17 -3.861956e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021608 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021540763 estimated relative force accuracy = 6.4869369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.06721387 -1.3012659 -3990.6046 -3860.9619 -13552.404 1.5067836e-12 2.3660851e-10 0.056188051 -30.007904 -3938.4205 -3810.4732 -13375.183 1.4870798e-12 2.3351445e-10 0.055453295 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4968817 -8.2221812 -12.403549) to (9.4968817 8.2221812 12.403549) with tilt (-1.1923849e-16 -1.1704271e-17 -3.861956e-06) triclinic box = (-9.4968817 -8.2242337 -12.403549) to (9.4968817 8.2242337 12.403549) with tilt (-1.1923849e-16 -1.1704271e-17 -3.861956e-06) triclinic box = (-9.4968817 -8.2242337 -12.406645) to (9.4968817 8.2242337 12.406645) with tilt (-1.1923849e-16 -1.1704271e-17 -3.861956e-06) triclinic box = (-9.4968817 -8.2242337 -12.406645) to (9.4968817 8.2242337 12.406645) with tilt (-1.1926826e-16 -1.1704271e-17 -3.861956e-06) triclinic box = (-9.4968817 -8.2242337 -12.406645) to (9.4968817 8.2242337 12.406645) with tilt (-1.1926826e-16 -1.1707192e-17 -3.861956e-06) triclinic box = (-9.4968817 -8.2242337 -12.406645) to (9.4968817 8.2242337 12.406645) with tilt (-1.1926826e-16 -1.1707192e-17 -3.86292e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020247 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002155618 estimated relative force accuracy = 6.4915794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.078362886 -1.3012024 -4755.9913 -4626.3922 -14587.191 -2.9957438e-11 2.8304292e-10 0.056350811 -30.006441 -4693.7984 -4565.8941 -14396.438 -2.9565692e-11 2.7934164e-10 0.055613927 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4992518 -8.2242337 -12.406645) to (9.4992518 8.2242337 12.406645) with tilt (-1.1926826e-16 -1.1707192e-17 -3.86292e-06) triclinic box = (-9.4992518 -8.2262862 -12.406645) to (9.4992518 8.2262862 12.406645) with tilt (-1.1926826e-16 -1.1707192e-17 -3.86292e-06) triclinic box = (-9.4992518 -8.2262862 -12.409742) to (9.4992518 8.2262862 12.409742) with tilt (-1.1926826e-16 -1.1707192e-17 -3.86292e-06) triclinic box = (-9.4992518 -8.2262862 -12.409742) to (9.4992518 8.2262862 12.409742) with tilt (-1.1929802e-16 -1.1707192e-17 -3.86292e-06) triclinic box = (-9.4992518 -8.2262862 -12.409742) to (9.4992518 8.2262862 12.409742) with tilt (-1.1929802e-16 -1.1710114e-17 -3.86292e-06) triclinic box = (-9.4992518 -8.2262862 -12.409742) to (9.4992518 8.2262862 12.409742) with tilt (-1.1929802e-16 -1.1710114e-17 -3.8638841e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018887 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021571604 estimated relative force accuracy = 6.4962246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.089512959 -1.3011316 -5520.464 -5390.9025 -15620.749 -5.0838913e-11 2.0576161e-10 0.056173526 -30.004809 -5448.2744 -5320.4072 -15416.481 -5.0174106e-11 2.0307092e-10 0.05543896 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5016218 -8.2262862 -12.409742) to (9.5016218 8.2262862 12.409742) with tilt (-1.1929802e-16 -1.1710114e-17 -3.8638841e-06) triclinic box = (-9.5016218 -8.2283386 -12.409742) to (9.5016218 8.2283386 12.409742) with tilt (-1.1929802e-16 -1.1710114e-17 -3.8638841e-06) triclinic box = (-9.5016218 -8.2283386 -12.412838) to (9.5016218 8.2283386 12.412838) with tilt (-1.1929802e-16 -1.1710114e-17 -3.8638841e-06) triclinic box = (-9.5016218 -8.2283386 -12.412838) to (9.5016218 8.2283386 12.412838) with tilt (-1.1932778e-16 -1.1710114e-17 -3.8638841e-06) triclinic box = (-9.5016218 -8.2283386 -12.412838) to (9.5016218 8.2283386 12.412838) with tilt (-1.1932778e-16 -1.1713036e-17 -3.8638841e-06) triclinic box = (-9.5016218 -8.2283386 -12.412838) to (9.5016218 8.2283386 12.412838) with tilt (-1.1932778e-16 -1.1713036e-17 -3.8648481e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017526 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021587038 estimated relative force accuracy = 6.5008723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.10066397 -1.3010542 -6284.094 -6154.5721 -16653.167 -3.9741999e-11 2.4923281e-10 0.056191877 -30.003022 -6201.9186 -6074.0904 -16435.398 -3.9222303e-11 2.4597366e-10 0.055457071 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5039919 -8.2283386 -12.412838) to (9.5039919 8.2283386 12.412838) with tilt (-1.1932778e-16 -1.1713036e-17 -3.8648481e-06) triclinic box = (-9.5039919 -8.2303911 -12.412838) to (9.5039919 8.2303911 12.412838) with tilt (-1.1932778e-16 -1.1713036e-17 -3.8648481e-06) triclinic box = (-9.5039919 -8.2303911 -12.415934) to (9.5039919 8.2303911 12.415934) with tilt (-1.1932778e-16 -1.1713036e-17 -3.8648481e-06) triclinic box = (-9.5039919 -8.2303911 -12.415934) to (9.5039919 8.2303911 12.415934) with tilt (-1.1935755e-16 -1.1713036e-17 -3.8648481e-06) triclinic box = (-9.5039919 -8.2303911 -12.415934) to (9.5039919 8.2303911 12.415934) with tilt (-1.1935755e-16 -1.1715958e-17 -3.8648481e-06) triclinic box = (-9.5039919 -8.2303911 -12.415934) to (9.5039919 8.2303911 12.415934) with tilt (-1.1935755e-16 -1.1715958e-17 -3.8658121e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016166 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002160248 estimated relative force accuracy = 6.5055226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.11181614 -1.300969 -7046.7515 -6917.274 -17684.34 -4.3442155e-11 2.3961529e-10 0.056059443 -30.001059 -6954.603 -6826.8187 -17453.087 -4.2874074e-11 2.364819e-10 0.055326369 Loop time of 8.91e-07 on 1 procs for 0 steps with 432 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.506362 -8.2303911 -12.415934) to (9.506362 8.2303911 12.415934) with tilt (-1.1935755e-16 -1.1715958e-17 -3.8658121e-06) triclinic box = (-9.506362 -8.2324436 -12.415934) to (9.506362 8.2324436 12.415934) with tilt (-1.1935755e-16 -1.1715958e-17 -3.8658121e-06) triclinic box = (-9.506362 -8.2324436 -12.41903) to (9.506362 8.2324436 12.41903) with tilt (-1.1935755e-16 -1.1715958e-17 -3.8658121e-06) triclinic box = (-9.506362 -8.2324436 -12.41903) to (9.506362 8.2324436 12.41903) with tilt (-1.1938731e-16 -1.1715958e-17 -3.8658121e-06) triclinic box = (-9.506362 -8.2324436 -12.41903) to (9.506362 8.2324436 12.41903) with tilt (-1.1938731e-16 -1.1718879e-17 -3.8658121e-06) triclinic box = (-9.506362 -8.2324436 -12.41903) to (9.506362 8.2324436 12.41903) with tilt (-1.1938731e-16 -1.1718879e-17 -3.8667762e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014805 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002161793 estimated relative force accuracy = 6.5101755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.12296951 -1.3008768 -7808.5315 -7679.0919 -18714.305 -2.6890808e-11 2.8715868e-10 0.055945302 -29.998932 -7706.4215 -7578.6744 -18469.583 -2.6539164e-11 2.8340358e-10 0.05521372 Loop time of 5.71e-07 on 1 procs for 0 steps with 432 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 | | 5.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.508732 -8.2324436 -12.41903) to (9.508732 8.2324436 12.41903) with tilt (-1.1938731e-16 -1.1718879e-17 -3.8667762e-06) triclinic box = (-9.508732 -8.234496 -12.41903) to (9.508732 8.234496 12.41903) with tilt (-1.1938731e-16 -1.1718879e-17 -3.8667762e-06) triclinic box = (-9.508732 -8.234496 -12.422127) to (9.508732 8.234496 12.422127) with tilt (-1.1938731e-16 -1.1718879e-17 -3.8667762e-06) triclinic box = (-9.508732 -8.234496 -12.422127) to (9.508732 8.234496 12.422127) with tilt (-1.1941708e-16 -1.1718879e-17 -3.8667762e-06) triclinic box = (-9.508732 -8.234496 -12.422127) to (9.508732 8.234496 12.422127) with tilt (-1.1941708e-16 -1.1721801e-17 -3.8667762e-06) triclinic box = (-9.508732 -8.234496 -12.422127) to (9.508732 8.234496 12.422127) with tilt (-1.1941708e-16 -1.1721801e-17 -3.8677402e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013445 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021633389 estimated relative force accuracy = 6.5148309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.13412391 -1.3007774 -8569.4219 -8440.0235 -19743.081 6.8605208e-12 2.8032188e-10 0.056273344 -29.99664 -8457.3619 -8329.6556 -19484.906 6.7708076e-12 2.7665619e-10 0.055537472 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5111021 -8.234496 -12.422127) to (9.5111021 8.234496 12.422127) with tilt (-1.1941708e-16 -1.1721801e-17 -3.8677402e-06) triclinic box = (-9.5111021 -8.2365485 -12.422127) to (9.5111021 8.2365485 12.422127) with tilt (-1.1941708e-16 -1.1721801e-17 -3.8677402e-06) triclinic box = (-9.5111021 -8.2365485 -12.425223) to (9.5111021 8.2365485 12.425223) with tilt (-1.1941708e-16 -1.1721801e-17 -3.8677402e-06) triclinic box = (-9.5111021 -8.2365485 -12.425223) to (9.5111021 8.2365485 12.425223) with tilt (-1.1944684e-16 -1.1721801e-17 -3.8677402e-06) triclinic box = (-9.5111021 -8.2365485 -12.425223) to (9.5111021 8.2365485 12.425223) with tilt (-1.1944684e-16 -1.1724723e-17 -3.8677402e-06) triclinic box = (-9.5111021 -8.2365485 -12.425223) to (9.5111021 8.2365485 12.425223) with tilt (-1.1944684e-16 -1.1724723e-17 -3.8687043e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012085 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021648857 estimated relative force accuracy = 6.5194889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.14527925 -1.3006708 -9329.3848 -9200.0295 -20770.671 -9.0069587e-12 3.0691759e-10 0.056278544 -29.994181 -9207.3869 -9079.7232 -20499.058 -8.8891771e-12 3.0290411e-10 0.055542604 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 388.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5134722 -8.2365485 -12.425223) to (9.5134722 8.2365485 12.425223) with tilt (-1.1944684e-16 -1.1724723e-17 -3.8687043e-06) triclinic box = (-9.5134722 -8.238601 -12.425223) to (9.5134722 8.238601 12.425223) with tilt (-1.1944684e-16 -1.1724723e-17 -3.8687043e-06) triclinic box = (-9.5134722 -8.238601 -12.428319) to (9.5134722 8.238601 12.428319) with tilt (-1.1944684e-16 -1.1724723e-17 -3.8687043e-06) triclinic box = (-9.5134722 -8.238601 -12.428319) to (9.5134722 8.238601 12.428319) with tilt (-1.1947661e-16 -1.1724723e-17 -3.8687043e-06) triclinic box = (-9.5134722 -8.238601 -12.428319) to (9.5134722 8.238601 12.428319) with tilt (-1.1947661e-16 -1.1727644e-17 -3.8687043e-06) triclinic box = (-9.5134722 -8.238601 -12.428319) to (9.5134722 8.238601 12.428319) with tilt (-1.1947661e-16 -1.1727644e-17 -3.8696683e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010725 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021664333 estimated relative force accuracy = 6.5241495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.15643581 -1.3005571 -10088.489 -9959.1737 -21797.069 -2.0211507e-11 2.8320564e-10 0.056044647 -29.99156 -9956.5641 -9828.9402 -21512.034 -1.9947206e-11 2.7950224e-10 0.055311766 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5158423 -8.238601 -12.428319) to (9.5158423 8.238601 12.428319) with tilt (-1.1947661e-16 -1.1727644e-17 -3.8696683e-06) triclinic box = (-9.5158423 -8.2406534 -12.428319) to (9.5158423 8.2406534 12.428319) with tilt (-1.1947661e-16 -1.1727644e-17 -3.8696683e-06) triclinic box = (-9.5158423 -8.2406534 -12.431415) to (9.5158423 8.2406534 12.431415) with tilt (-1.1947661e-16 -1.1727644e-17 -3.8696683e-06) triclinic box = (-9.5158423 -8.2406534 -12.431415) to (9.5158423 8.2406534 12.431415) with tilt (-1.1950637e-16 -1.1727644e-17 -3.8696683e-06) triclinic box = (-9.5158423 -8.2406534 -12.431415) to (9.5158423 8.2406534 12.431415) with tilt (-1.1950637e-16 -1.1730566e-17 -3.8696683e-06) triclinic box = (-9.5158423 -8.2406534 -12.431415) to (9.5158423 8.2406534 12.431415) with tilt (-1.1950637e-16 -1.1730566e-17 -3.8706324e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27009365 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021679818 estimated relative force accuracy = 6.5288127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.16759346 -1.3004361 -10846.669 -10717.397 -22822.257 -2.7909686e-11 2.9773982e-10 0.0561981 -29.988768 -10704.83 -10577.248 -22523.817 -2.7544719e-11 2.9384635e-10 0.055463212 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5182123 -8.2406534 -12.431415) to (9.5182123 8.2406534 12.431415) with tilt (-1.1950637e-16 -1.1730566e-17 -3.8706324e-06) triclinic box = (-9.5182123 -8.2427059 -12.431415) to (9.5182123 8.2427059 12.431415) with tilt (-1.1950637e-16 -1.1730566e-17 -3.8706324e-06) triclinic box = (-9.5182123 -8.2427059 -12.434511) to (9.5182123 8.2427059 12.434511) with tilt (-1.1950637e-16 -1.1730566e-17 -3.8706324e-06) triclinic box = (-9.5182123 -8.2427059 -12.434511) to (9.5182123 8.2427059 12.434511) with tilt (-1.1953614e-16 -1.1730566e-17 -3.8706324e-06) triclinic box = (-9.5182123 -8.2427059 -12.434511) to (9.5182123 8.2427059 12.434511) with tilt (-1.1953614e-16 -1.1733488e-17 -3.8706324e-06) triclinic box = (-9.5182123 -8.2427059 -12.434511) to (9.5182123 8.2427059 12.434511) with tilt (-1.1953614e-16 -1.1733488e-17 -3.8715964e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27008005 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021695311 estimated relative force accuracy = 6.5334784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.1787521 -1.3003079 -11603.964 -11474.729 -23846.253 -2.0131481e-11 2.9482218e-10 0.056319672 -29.985812 -11452.222 -11324.677 -23534.422 -1.9868227e-11 2.9096687e-10 0.055583195 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 421.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5205824 -8.2427059 -12.434511) to (9.5205824 8.2427059 12.434511) with tilt (-1.1953614e-16 -1.1733488e-17 -3.8715964e-06) triclinic box = (-9.5205824 -8.2447584 -12.434511) to (9.5205824 8.2447584 12.434511) with tilt (-1.1953614e-16 -1.1733488e-17 -3.8715964e-06) triclinic box = (-9.5205824 -8.2447584 -12.437608) to (9.5205824 8.2447584 12.437608) with tilt (-1.1953614e-16 -1.1733488e-17 -3.8715964e-06) triclinic box = (-9.5205824 -8.2447584 -12.437608) to (9.5205824 8.2447584 12.437608) with tilt (-1.195659e-16 -1.1733488e-17 -3.8715964e-06) triclinic box = (-9.5205824 -8.2447584 -12.437608) to (9.5205824 8.2447584 12.437608) with tilt (-1.195659e-16 -1.1736409e-17 -3.8715964e-06) triclinic box = (-9.5205824 -8.2447584 -12.437608) to (9.5205824 8.2447584 12.437608) with tilt (-1.195659e-16 -1.1736409e-17 -3.8725604e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27006645 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021710813 estimated relative force accuracy = 6.5381467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.18991175 -1.3001726 -12360.386 -12231.193 -24869.087 -1.1844482e-11 3.2215502e-10 0.055925617 -29.982693 -12198.753 -12071.249 -24543.88 -1.1689594e-11 3.1794229e-10 0.055194293 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5229525 -8.2447584 -12.437608) to (9.5229525 8.2447584 12.437608) with tilt (-1.195659e-16 -1.1736409e-17 -3.8725604e-06) triclinic box = (-9.5229525 -8.2468108 -12.437608) to (9.5229525 8.2468108 12.437608) with tilt (-1.195659e-16 -1.1736409e-17 -3.8725604e-06) triclinic box = (-9.5229525 -8.2468108 -12.440704) to (9.5229525 8.2468108 12.440704) with tilt (-1.195659e-16 -1.1736409e-17 -3.8725604e-06) triclinic box = (-9.5229525 -8.2468108 -12.440704) to (9.5229525 8.2468108 12.440704) with tilt (-1.1959567e-16 -1.1736409e-17 -3.8725604e-06) triclinic box = (-9.5229525 -8.2468108 -12.440704) to (9.5229525 8.2468108 12.440704) with tilt (-1.1959567e-16 -1.1739331e-17 -3.8725604e-06) triclinic box = (-9.5229525 -8.2468108 -12.440704) to (9.5229525 8.2468108 12.440704) with tilt (-1.1959567e-16 -1.1739331e-17 -3.8735245e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27005286 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021726323 estimated relative force accuracy = 6.5428176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.20107253 -1.30003 -13115.881 -12986.728 -25890.736 -1.667557e-11 2.083696e-10 0.056193401 -29.979404 -12944.368 -12816.904 -25552.169 -1.6457508e-11 2.056448e-10 0.055458575 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5253226 -8.2468108 -12.440704) to (9.5253226 8.2468108 12.440704) with tilt (-1.1959567e-16 -1.1739331e-17 -3.8735245e-06) triclinic box = (-9.5253226 -8.2488633 -12.440704) to (9.5253226 8.2488633 12.440704) with tilt (-1.1959567e-16 -1.1739331e-17 -3.8735245e-06) triclinic box = (-9.5253226 -8.2488633 -12.4438) to (9.5253226 8.2488633 12.4438) with tilt (-1.1959567e-16 -1.1739331e-17 -3.8735245e-06) triclinic box = (-9.5253226 -8.2488633 -12.4438) to (9.5253226 8.2488633 12.4438) with tilt (-1.1962543e-16 -1.1739331e-17 -3.8735245e-06) triclinic box = (-9.5253226 -8.2488633 -12.4438) to (9.5253226 8.2488633 12.4438) with tilt (-1.1962543e-16 -1.1742253e-17 -3.8735245e-06) triclinic box = (-9.5253226 -8.2488633 -12.4438) to (9.5253226 8.2488633 12.4438) with tilt (-1.1962543e-16 -1.1742253e-17 -3.8744885e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27003926 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021741842 estimated relative force accuracy = 6.547491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.21223435 -1.2998803 -13870.514 -13741.403 -26911.166 -1.6141207e-11 2.7948529e-10 0.056264573 -29.975952 -13689.133 -13561.71 -26559.256 -1.5930133e-11 2.7583053e-10 0.055528817 Loop time of 1.052e-06 on 1 procs for 0 steps with 432 atoms 285.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5276926 -8.2488633 -12.4438) to (9.5276926 8.2488633 12.4438) with tilt (-1.1962543e-16 -1.1742253e-17 -3.8744885e-06) triclinic box = (-9.5276926 -8.2509158 -12.4438) to (9.5276926 8.2509158 12.4438) with tilt (-1.1962543e-16 -1.1742253e-17 -3.8744885e-06) triclinic box = (-9.5276926 -8.2509158 -12.446896) to (9.5276926 8.2509158 12.446896) with tilt (-1.1962543e-16 -1.1742253e-17 -3.8744885e-06) triclinic box = (-9.5276926 -8.2509158 -12.446896) to (9.5276926 8.2509158 12.446896) with tilt (-1.196552e-16 -1.1742253e-17 -3.8744885e-06) triclinic box = (-9.5276926 -8.2509158 -12.446896) to (9.5276926 8.2509158 12.446896) with tilt (-1.196552e-16 -1.1745174e-17 -3.8744885e-06) triclinic box = (-9.5276926 -8.2509158 -12.446896) to (9.5276926 8.2509158 12.446896) with tilt (-1.196552e-16 -1.1745174e-17 -3.8754526e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27002567 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021757369 estimated relative force accuracy = 6.5521671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 137 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.22339726 -1.2997233 -14624.246 -14495.175 -27930.421 -4.0286475e-11 2.5136936e-10 0.056111666 -29.972331 -14433.009 -14305.626 -27565.183 -3.9759659e-11 2.4808227e-10 0.055377909 Loop time of 9.51e-07 on 1 procs for 0 steps with 432 atoms 210.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 253.06914911235583077 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-9.475551 -8.2509158 -12.446896) to (9.475551 8.2509158 12.446896) with tilt (-1.196552e-16 -1.1745174e-17 -3.8754526e-06) triclinic box = (-9.475551 -8.2057615 -12.446896) to (9.475551 8.2057615 12.446896) with tilt (-1.196552e-16 -1.1745174e-17 -3.8754526e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.196552e-16 -1.1745174e-17 -3.8754526e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1745174e-17 -3.8754526e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8754526e-06) triclinic box = (-9.475551 -8.2057615 -12.378779) to (9.475551 8.2057615 12.378779) with tilt (-1.1900037e-16 -1.1680897e-17 -3.8542436e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032496 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002141774 estimated relative force accuracy = 6.4498886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 137 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0 -1.3015135 2165.5135 2295.4883 -5230.2687 -1.3716167e-11 2.2106156e-10 0.056173189 -30.013615 2137.1957 2265.4708 -5161.8739 -1.3536804e-11 2.181708e-10 0.055438627 148 0 -1.3015536 33.758299 40.075871 74.898028 9.0113248e-12 5.7701158e-11 0.032845289 -30.014539 33.316851 39.55181 73.918607 8.8934861e-12 5.6946615e-11 0.03241578 Loop time of 0.225653 on 1 procs for 11 steps with 432 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -30.0136149289124 -30.0145394556851 -30.0145394556851 Force two-norm initial, final = 677.00055 10.135177 Force max component initial, final = 579.66207 8.3085394 Final line search alpha, max atom move = 2.743743e-08 2.2796497e-07 Iterations, force evaluations = 11 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1085 | 0.1085 | 0.1085 | 0.0 | 48.08 Bond | 0.024845 | 0.024845 | 0.024845 | 0.0 | 11.01 Kspace | 0.034868 | 0.034868 | 0.034868 | 0.0 | 15.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071906 | 0.00071906 | 0.00071906 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5171e-05 | 7.5171e-05 | 7.5171e-05 | 0.0 | 0.03 Other | | 0.05665 | | | 25.10 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031312 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021437913 estimated relative force accuracy = 6.4559639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 148 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 148 0.079538389 -1.3015536 33.758553 40.07952 74.892254 3.0559019e-11 1.7262585e-10 0.032767399 -30.014539 33.317102 39.555411 73.912908 3.0159407e-11 1.7036847e-10 0.032338908 193 0.00034651941 -1.3016091 682.87068 689.48853 -6840.3532 4.4017103e-11 1.8213263e-09 0.016262665 -30.01582 673.94096 680.47227 -6750.9037 4.3441504e-11 1.7975093e-09 0.016050002 Loop time of 0.252551 on 1 procs for 45 steps with 432 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 = -30.0145393738001 -30.0158196601911 -30.0158200232139 Force two-norm initial, final = 31.114649 0.13678691 Force max component initial, final = 1.8341988 0.0079909276 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16516 | 0.16516 | 0.16516 | 0.0 | 65.40 Bond | 0.033151 | 0.033151 | 0.033151 | 0.0 | 13.13 Kspace | 0.052561 | 0.052561 | 0.052561 | 0.0 | 20.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010932 | 0.0010932 | 0.0010932 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005897 | | | 0.23 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-9.4327219 -8.210013 -12.366955) to (9.4327219 8.210013 12.366955) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4327219 -8.168963 -12.366955) to (9.4327219 8.168963 12.366955) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4327219 -8.168963 -12.30512) to (9.4327219 8.168963 12.30512) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4327219 -8.168963 -12.30512) to (9.4327219 8.168963 12.30512) with tilt (-8.487191e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4327219 -8.168963 -12.30512) to (9.4327219 8.168963 12.30512) with tilt (-8.487191e-17 8.169426e-16 -3.5426637e-06) triclinic box = (-9.4327219 -8.168963 -12.30512) to (9.4327219 8.168963 12.30512) with tilt (-8.487191e-17 8.169426e-16 -3.5249504e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705855 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021132563 estimated relative force accuracy = 6.3640086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.22203171 -1.3005809 16290.654 16297.375 14319.069 7.9063158e-11 2.1245269e-09 0.016604301 -29.992108 16077.626 16084.258 14131.823 7.802927e-11 2.096745e-09 0.016387171 Loop time of 9.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4350919 -8.168963 -12.30512) to (9.4350919 8.168963 12.30512) with tilt (-8.487191e-17 8.169426e-16 -3.5249504e-06) triclinic box = (-9.4350919 -8.1710155 -12.30512) to (9.4350919 8.1710155 12.30512) with tilt (-8.487191e-17 8.169426e-16 -3.5249504e-06) triclinic box = (-9.4350919 -8.1710155 -12.308212) to (9.4350919 8.1710155 12.308212) with tilt (-8.487191e-17 8.169426e-16 -3.5249504e-06) triclinic box = (-9.4350919 -8.1710155 -12.308212) to (9.4350919 8.1710155 12.308212) with tilt (-8.4893235e-17 8.169426e-16 -3.5249504e-06) triclinic box = (-9.4350919 -8.1710155 -12.308212) to (9.4350919 8.1710155 12.308212) with tilt (-8.4893235e-17 8.1714786e-16 -3.5249504e-06) triclinic box = (-9.4350919 -8.1710155 -12.308212) to (9.4350919 8.1710155 12.308212) with tilt (-8.4893235e-17 8.1714786e-16 -3.525836e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057188 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002114775 estimated relative force accuracy = 6.368582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.21093784 -1.3005945 15531.847 15538.563 13250.044 8.6254162e-11 2.2956255e-09 0.017065125 -29.992422 15328.741 15335.369 13076.777 8.5126239e-11 2.2656062e-09 0.016841969 Loop time of 8.52e-07 on 1 procs for 0 steps with 432 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.437462 -8.1710155 -12.308212) to (9.437462 8.1710155 12.308212) with tilt (-8.4893235e-17 8.1714786e-16 -3.525836e-06) triclinic box = (-9.437462 -8.173068 -12.308212) to (9.437462 8.173068 12.308212) with tilt (-8.4893235e-17 8.1714786e-16 -3.525836e-06) triclinic box = (-9.437462 -8.173068 -12.311303) to (9.437462 8.173068 12.311303) with tilt (-8.4893235e-17 8.1714786e-16 -3.525836e-06) triclinic box = (-9.437462 -8.173068 -12.311303) to (9.437462 8.173068 12.311303) with tilt (-8.491456e-17 8.1714786e-16 -3.525836e-06) triclinic box = (-9.437462 -8.173068 -12.311303) to (9.437462 8.173068 12.311303) with tilt (-8.491456e-17 8.1735312e-16 -3.525836e-06) triclinic box = (-9.437462 -8.173068 -12.311303) to (9.437462 8.173068 12.311303) with tilt (-8.491456e-17 8.1735312e-16 -3.5267217e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055825 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021162945 estimated relative force accuracy = 6.373158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.19983141 -1.3007131 14741.812 14748.521 12181.296 1.2027271e-10 2.5829981e-09 0.016830895 -29.995157 14549.037 14555.658 12022.004 1.1869994e-10 2.549221e-09 0.016610802 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.439832 -8.173068 -12.311303) to (9.439832 8.173068 12.311303) with tilt (-8.491456e-17 8.1735312e-16 -3.5267217e-06) triclinic box = (-9.439832 -8.1751205 -12.311303) to (9.439832 8.1751205 12.311303) with tilt (-8.491456e-17 8.1735312e-16 -3.5267217e-06) triclinic box = (-9.439832 -8.1751205 -12.314395) to (9.439832 8.1751205 12.314395) with tilt (-8.491456e-17 8.1735312e-16 -3.5267217e-06) triclinic box = (-9.439832 -8.1751205 -12.314395) to (9.439832 8.1751205 12.314395) with tilt (-8.4935884e-17 8.1735312e-16 -3.5267217e-06) triclinic box = (-9.439832 -8.1751205 -12.314395) to (9.439832 8.1751205 12.314395) with tilt (-8.4935884e-17 8.1755838e-16 -3.5267217e-06) triclinic box = (-9.439832 -8.1751205 -12.314395) to (9.439832 8.1751205 12.314395) with tilt (-8.4935884e-17 8.1755838e-16 -3.5276074e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054462 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021178149 estimated relative force accuracy = 6.3777366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.18872378 -1.3008243 13952.737 13959.44 11113.84 1.4920431e-10 2.6914026e-09 0.016682025 -29.99772 13770.281 13776.897 10968.507 1.472532e-10 2.6562078e-09 0.016463879 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.442202 -8.1751205 -12.314395) to (9.442202 8.1751205 12.314395) with tilt (-8.4935884e-17 8.1755838e-16 -3.5276074e-06) triclinic box = (-9.442202 -8.177173 -12.314395) to (9.442202 8.177173 12.314395) with tilt (-8.4935884e-17 8.1755838e-16 -3.5276074e-06) triclinic box = (-9.442202 -8.177173 -12.317487) to (9.442202 8.177173 12.317487) with tilt (-8.4935884e-17 8.1755838e-16 -3.5276074e-06) triclinic box = (-9.442202 -8.177173 -12.317487) to (9.442202 8.177173 12.317487) with tilt (-8.4957209e-17 8.1755838e-16 -3.5276074e-06) triclinic box = (-9.442202 -8.177173 -12.317487) to (9.442202 8.177173 12.317487) with tilt (-8.4957209e-17 8.1776364e-16 -3.5276074e-06) triclinic box = (-9.442202 -8.177173 -12.317487) to (9.442202 8.177173 12.317487) with tilt (-8.4957209e-17 8.1776364e-16 -3.528493e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270531 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021193361 estimated relative force accuracy = 6.3823177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.17761482 -1.3009282 13164.59 13171.289 10047.655 1.332625e-10 2.8997701e-09 0.016890308 -30.000118 12992.44 12999.051 9916.2647 1.3151986e-10 2.8618506e-09 0.016669438 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4445721 -8.177173 -12.317487) to (9.4445721 8.177173 12.317487) with tilt (-8.4957209e-17 8.1776364e-16 -3.528493e-06) triclinic box = (-9.4445721 -8.1792255 -12.317487) to (9.4445721 8.1792255 12.317487) with tilt (-8.4957209e-17 8.1776364e-16 -3.528493e-06) triclinic box = (-9.4445721 -8.1792255 -12.320579) to (9.4445721 8.1792255 12.320579) with tilt (-8.4957209e-17 8.1776364e-16 -3.528493e-06) triclinic box = (-9.4445721 -8.1792255 -12.320579) to (9.4445721 8.1792255 12.320579) with tilt (-8.4978533e-17 8.1776364e-16 -3.528493e-06) triclinic box = (-9.4445721 -8.1792255 -12.320579) to (9.4445721 8.1792255 12.320579) with tilt (-8.4978533e-17 8.1796891e-16 -3.528493e-06) triclinic box = (-9.4445721 -8.1792255 -12.320579) to (9.4445721 8.1792255 12.320579) with tilt (-8.4978533e-17 8.1796891e-16 -3.5293787e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051738 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021208582 estimated relative force accuracy = 6.3869014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.16650469 -1.301025 12377.437 12384.131 8982.7195 1.8486672e-10 3.0247669e-09 0.016445989 -30.00235 12215.581 12222.187 8865.2549 1.8244927e-10 2.9852128e-09 0.01623093 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4469421 -8.1792255 -12.320579) to (9.4469421 8.1792255 12.320579) with tilt (-8.4978533e-17 8.1796891e-16 -3.5293787e-06) triclinic box = (-9.4469421 -8.181278 -12.320579) to (9.4469421 8.181278 12.320579) with tilt (-8.4978533e-17 8.1796891e-16 -3.5293787e-06) triclinic box = (-9.4469421 -8.181278 -12.32367) to (9.4469421 8.181278 12.32367) with tilt (-8.4978533e-17 8.1796891e-16 -3.5293787e-06) triclinic box = (-9.4469421 -8.181278 -12.32367) to (9.4469421 8.181278 12.32367) with tilt (-8.4999858e-17 8.1796891e-16 -3.5293787e-06) triclinic box = (-9.4469421 -8.181278 -12.32367) to (9.4469421 8.181278 12.32367) with tilt (-8.4999858e-17 8.1817417e-16 -3.5293787e-06) triclinic box = (-9.4469421 -8.181278 -12.32367) to (9.4469421 8.181278 12.32367) with tilt (-8.4999858e-17 8.1817417e-16 -3.5302644e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050375 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021223811 estimated relative force accuracy = 6.3914876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.15539326 -1.3011145 11591.211 11597.899 7919.0756 1.6799706e-10 3.2094507e-09 0.016911995 -30.004415 11439.636 11446.236 7815.52 1.658002e-10 3.1674815e-09 0.016690841 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4493121 -8.181278 -12.32367) to (9.4493121 8.181278 12.32367) with tilt (-8.4999858e-17 8.1817417e-16 -3.5302644e-06) triclinic box = (-9.4493121 -8.1833305 -12.32367) to (9.4493121 8.1833305 12.32367) with tilt (-8.4999858e-17 8.1817417e-16 -3.5302644e-06) triclinic box = (-9.4493121 -8.1833305 -12.326762) to (9.4493121 8.1833305 12.326762) with tilt (-8.4999858e-17 8.1817417e-16 -3.5302644e-06) triclinic box = (-9.4493121 -8.1833305 -12.326762) to (9.4493121 8.1833305 12.326762) with tilt (-8.5021183e-17 8.1817417e-16 -3.5302644e-06) triclinic box = (-9.4493121 -8.1833305 -12.326762) to (9.4493121 8.1833305 12.326762) with tilt (-8.5021183e-17 8.1837943e-16 -3.5302644e-06) triclinic box = (-9.4493121 -8.1833305 -12.326762) to (9.4493121 8.1833305 12.326762) with tilt (-8.5021183e-17 8.1837943e-16 -3.53115e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049013 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021239049 estimated relative force accuracy = 6.3960764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.1442805 -1.3011969 10805.923 10812.607 6856.6854 1.9233826e-10 3.490492e-09 0.016735928 -30.006313 10664.617 10671.214 6767.0224 1.898231e-10 3.4448477e-09 0.016517077 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4516822 -8.1833305 -12.326762) to (9.4516822 8.1833305 12.326762) with tilt (-8.5021183e-17 8.1837943e-16 -3.53115e-06) triclinic box = (-9.4516822 -8.185383 -12.326762) to (9.4516822 8.185383 12.326762) with tilt (-8.5021183e-17 8.1837943e-16 -3.53115e-06) triclinic box = (-9.4516822 -8.185383 -12.329854) to (9.4516822 8.185383 12.329854) with tilt (-8.5021183e-17 8.1837943e-16 -3.53115e-06) triclinic box = (-9.4516822 -8.185383 -12.329854) to (9.4516822 8.185383 12.329854) with tilt (-8.5042507e-17 8.1837943e-16 -3.53115e-06) triclinic box = (-9.4516822 -8.185383 -12.329854) to (9.4516822 8.185383 12.329854) with tilt (-8.5042507e-17 8.1858469e-16 -3.53115e-06) triclinic box = (-9.4516822 -8.185383 -12.329854) to (9.4516822 8.185383 12.329854) with tilt (-8.5042507e-17 8.1858469e-16 -3.5320357e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047651 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021254295 estimated relative force accuracy = 6.4006678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.13316663 -1.3012719 10021.619 10028.297 5795.5549 2.1893003e-10 3.7103238e-09 0.016754157 -30.008044 9890.5687 9897.1596 5719.7679 2.1606714e-10 3.6618049e-09 0.016535068 Loop time of 9.11e-07 on 1 procs for 0 steps with 432 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4540522 -8.185383 -12.329854) to (9.4540522 8.185383 12.329854) with tilt (-8.5042507e-17 8.1858469e-16 -3.5320357e-06) triclinic box = (-9.4540522 -8.1874355 -12.329854) to (9.4540522 8.1874355 12.329854) with tilt (-8.5042507e-17 8.1858469e-16 -3.5320357e-06) triclinic box = (-9.4540522 -8.1874355 -12.332946) to (9.4540522 8.1874355 12.332946) with tilt (-8.5042507e-17 8.1858469e-16 -3.5320357e-06) triclinic box = (-9.4540522 -8.1874355 -12.332946) to (9.4540522 8.1874355 12.332946) with tilt (-8.5063832e-17 8.1858469e-16 -3.5320357e-06) triclinic box = (-9.4540522 -8.1874355 -12.332946) to (9.4540522 8.1874355 12.332946) with tilt (-8.5063832e-17 8.1878995e-16 -3.5320357e-06) triclinic box = (-9.4540522 -8.1874355 -12.332946) to (9.4540522 8.1874355 12.332946) with tilt (-8.5063832e-17 8.1878995e-16 -3.5329214e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046289 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002126955 estimated relative force accuracy = 6.4052617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.12205147 -1.3013398 9238.227 9244.9002 4735.6954 2.4809976e-10 4.0003438e-09 0.016956096 -30.009608 9117.4211 9124.0071 4673.7679 2.4485542e-10 3.9480323e-09 0.016734366 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4564222 -8.1874355 -12.332946) to (9.4564222 8.1874355 12.332946) with tilt (-8.5063832e-17 8.1878995e-16 -3.5329214e-06) triclinic box = (-9.4564222 -8.189488 -12.332946) to (9.4564222 8.189488 12.332946) with tilt (-8.5063832e-17 8.1878995e-16 -3.5329214e-06) triclinic box = (-9.4564222 -8.189488 -12.336037) to (9.4564222 8.189488 12.336037) with tilt (-8.5063832e-17 8.1878995e-16 -3.5329214e-06) triclinic box = (-9.4564222 -8.189488 -12.336037) to (9.4564222 8.189488 12.336037) with tilt (-8.5085157e-17 8.1878995e-16 -3.5329214e-06) triclinic box = (-9.4564222 -8.189488 -12.336037) to (9.4564222 8.189488 12.336037) with tilt (-8.5085157e-17 8.1899522e-16 -3.5329214e-06) triclinic box = (-9.4564222 -8.189488 -12.336037) to (9.4564222 8.189488 12.336037) with tilt (-8.5085157e-17 8.1899522e-16 -3.533807e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044927 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021284813 estimated relative force accuracy = 6.4098582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.11093505 -1.3014004 8455.7787 8462.4467 3677.0889 2.4573038e-10 4.2013023e-09 0.016563302 -30.011007 8345.2048 8351.7856 3629.0046 2.4251703e-10 4.146363e-09 0.016346708 Loop time of 8.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4587923 -8.189488 -12.336037) to (9.4587923 8.189488 12.336037) with tilt (-8.5085157e-17 8.1899522e-16 -3.533807e-06) triclinic box = (-9.4587923 -8.1915405 -12.336037) to (9.4587923 8.1915405 12.336037) with tilt (-8.5085157e-17 8.1899522e-16 -3.533807e-06) triclinic box = (-9.4587923 -8.1915405 -12.339129) to (9.4587923 8.1915405 12.339129) with tilt (-8.5085157e-17 8.1899522e-16 -3.533807e-06) triclinic box = (-9.4587923 -8.1915405 -12.339129) to (9.4587923 8.1915405 12.339129) with tilt (-8.5106481e-17 8.1899522e-16 -3.533807e-06) triclinic box = (-9.4587923 -8.1915405 -12.339129) to (9.4587923 8.1915405 12.339129) with tilt (-8.5106481e-17 8.1920048e-16 -3.533807e-06) triclinic box = (-9.4587923 -8.1915405 -12.339129) to (9.4587923 8.1915405 12.339129) with tilt (-8.5106481e-17 8.1920048e-16 -3.5346927e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043565 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021300085 estimated relative force accuracy = 6.4144572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.099817423 -1.3014537 7674.301 7680.9634 2619.7109 2.5184618e-10 4.4036657e-09 0.016792732 -30.012235 7573.9462 7580.5214 2585.4536 2.4855285e-10 4.3460801e-09 0.016573138 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4611623 -8.1915405 -12.339129) to (9.4611623 8.1915405 12.339129) with tilt (-8.5106481e-17 8.1920048e-16 -3.5346927e-06) triclinic box = (-9.4611623 -8.193593 -12.339129) to (9.4611623 8.193593 12.339129) with tilt (-8.5106481e-17 8.1920048e-16 -3.5346927e-06) triclinic box = (-9.4611623 -8.193593 -12.342221) to (9.4611623 8.193593 12.342221) with tilt (-8.5106481e-17 8.1920048e-16 -3.5346927e-06) triclinic box = (-9.4611623 -8.193593 -12.342221) to (9.4611623 8.193593 12.342221) with tilt (-8.5127806e-17 8.1920048e-16 -3.5346927e-06) triclinic box = (-9.4611623 -8.193593 -12.342221) to (9.4611623 8.193593 12.342221) with tilt (-8.5127806e-17 8.1940574e-16 -3.5346927e-06) triclinic box = (-9.4611623 -8.193593 -12.342221) to (9.4611623 8.193593 12.342221) with tilt (-8.5127806e-17 8.1940574e-16 -3.5355784e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042203 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021315365 estimated relative force accuracy = 6.4190588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.088698533 -1.3014999 6893.7263 6900.3848 1563.6567 2.8109955e-10 4.695624e-09 0.016580627 -30.013301 6803.5788 6810.1503 1543.2092 2.7742368e-10 4.6342206e-09 0.016363806 Loop time of 5.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4635323 -8.193593 -12.342221) to (9.4635323 8.193593 12.342221) with tilt (-8.5127806e-17 8.1940574e-16 -3.5355784e-06) triclinic box = (-9.4635323 -8.1956455 -12.342221) to (9.4635323 8.1956455 12.342221) with tilt (-8.5127806e-17 8.1940574e-16 -3.5355784e-06) triclinic box = (-9.4635323 -8.1956455 -12.345313) to (9.4635323 8.1956455 12.345313) with tilt (-8.5127806e-17 8.1940574e-16 -3.5355784e-06) triclinic box = (-9.4635323 -8.1956455 -12.345313) to (9.4635323 8.1956455 12.345313) with tilt (-8.514913e-17 8.1940574e-16 -3.5355784e-06) triclinic box = (-9.4635323 -8.1956455 -12.345313) to (9.4635323 8.1956455 12.345313) with tilt (-8.514913e-17 8.19611e-16 -3.5355784e-06) triclinic box = (-9.4635323 -8.1956455 -12.345313) to (9.4635323 8.1956455 12.345313) with tilt (-8.514913e-17 8.19611e-16 -3.536464e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040841 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021330654 estimated relative force accuracy = 6.423663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.077578529 -1.3015389 6114.1119 6120.7653 508.77536 3.2924561e-10 4.9707394e-09 0.01681096 -30.014199 6034.1592 6040.7257 502.12224 3.2494015e-10 4.9057383e-09 0.016591128 Loop time of 8.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4659023 -8.1956455 -12.345313) to (9.4659023 8.1956455 12.345313) with tilt (-8.514913e-17 8.19611e-16 -3.536464e-06) triclinic box = (-9.4659023 -8.197698 -12.345313) to (9.4659023 8.197698 12.345313) with tilt (-8.514913e-17 8.19611e-16 -3.536464e-06) triclinic box = (-9.4659023 -8.197698 -12.348404) to (9.4659023 8.197698 12.348404) with tilt (-8.514913e-17 8.19611e-16 -3.536464e-06) triclinic box = (-9.4659023 -8.197698 -12.348404) to (9.4659023 8.197698 12.348404) with tilt (-8.5170455e-17 8.19611e-16 -3.536464e-06) triclinic box = (-9.4659023 -8.197698 -12.348404) to (9.4659023 8.197698 12.348404) with tilt (-8.5170455e-17 8.1981626e-16 -3.536464e-06) triclinic box = (-9.4659023 -8.197698 -12.348404) to (9.4659023 8.197698 12.348404) with tilt (-8.5170455e-17 8.1981626e-16 -3.5373497e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2684655 grid = 18 15 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00024922423 estimated relative force accuracy = 7.5053137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17050 6480 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.02 | 30.02 | 30.02 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.066459194 -1.3015699 5336.2281 5342.8747 -544.93067 3.6022603e-10 5.2130863e-09 0.01641503 -30.014915 5266.4476 5273.0074 -537.80475 3.5551545e-10 5.1449162e-09 0.016200375 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4682724 -8.197698 -12.348404) to (9.4682724 8.197698 12.348404) with tilt (-8.5170455e-17 8.1981626e-16 -3.5373497e-06) triclinic box = (-9.4682724 -8.1997505 -12.348404) to (9.4682724 8.1997505 12.348404) with tilt (-8.5170455e-17 8.1981626e-16 -3.5373497e-06) triclinic box = (-9.4682724 -8.1997505 -12.351496) to (9.4682724 8.1997505 12.351496) with tilt (-8.5170455e-17 8.1981626e-16 -3.5373497e-06) triclinic box = (-9.4682724 -8.1997505 -12.351496) to (9.4682724 8.1997505 12.351496) with tilt (-8.519178e-17 8.1981626e-16 -3.5373497e-06) triclinic box = (-9.4682724 -8.1997505 -12.351496) to (9.4682724 8.1997505 12.351496) with tilt (-8.519178e-17 8.2002153e-16 -3.5373497e-06) triclinic box = (-9.4682724 -8.1997505 -12.351496) to (9.4682724 8.1997505 12.351496) with tilt (-8.519178e-17 8.2002153e-16 -3.5382354e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038118 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021361257 estimated relative force accuracy = 6.432879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.055334649 -1.301595 4557.6816 4564.3244 -1597.1604 3.5129401e-10 5.4325412e-09 0.016779092 -30.015494 4498.082 4504.638 -1576.2748 3.4670023e-10 5.3615013e-09 0.016559676 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4706424 -8.1997505 -12.351496) to (9.4706424 8.1997505 12.351496) with tilt (-8.519178e-17 8.2002153e-16 -3.5382354e-06) triclinic box = (-9.4706424 -8.201803 -12.351496) to (9.4706424 8.201803 12.351496) with tilt (-8.519178e-17 8.2002153e-16 -3.5382354e-06) triclinic box = (-9.4706424 -8.201803 -12.354588) to (9.4706424 8.201803 12.354588) with tilt (-8.519178e-17 8.2002153e-16 -3.5382354e-06) triclinic box = (-9.4706424 -8.201803 -12.354588) to (9.4706424 8.201803 12.354588) with tilt (-8.5213104e-17 8.2002153e-16 -3.5382354e-06) triclinic box = (-9.4706424 -8.201803 -12.354588) to (9.4706424 8.201803 12.354588) with tilt (-8.5213104e-17 8.2022679e-16 -3.5382354e-06) triclinic box = (-9.4706424 -8.201803 -12.354588) to (9.4706424 8.201803 12.354588) with tilt (-8.5213104e-17 8.2022679e-16 -3.539121e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036757 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021376571 estimated relative force accuracy = 6.4374909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.044211028 -1.3016122 3780.8763 3787.515 -2648.2731 3.4338956e-10 5.6232891e-09 0.016540815 -30.01589 3731.4348 3737.9867 -2613.6424 3.3889914e-10 5.5497549e-09 0.016324515 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4730124 -8.201803 -12.354588) to (9.4730124 8.201803 12.354588) with tilt (-8.5213104e-17 8.2022679e-16 -3.539121e-06) triclinic box = (-9.4730124 -8.2038555 -12.354588) to (9.4730124 8.2038555 12.354588) with tilt (-8.5213104e-17 8.2022679e-16 -3.539121e-06) triclinic box = (-9.4730124 -8.2038555 -12.35768) to (9.4730124 8.2038555 12.35768) with tilt (-8.5213104e-17 8.2022679e-16 -3.539121e-06) triclinic box = (-9.4730124 -8.2038555 -12.35768) to (9.4730124 8.2038555 12.35768) with tilt (-8.5234429e-17 8.2022679e-16 -3.539121e-06) triclinic box = (-9.4730124 -8.2038555 -12.35768) to (9.4730124 8.2038555 12.35768) with tilt (-8.5234429e-17 8.2043205e-16 -3.539121e-06) triclinic box = (-9.4730124 -8.2038555 -12.35768) to (9.4730124 8.2038555 12.35768) with tilt (-8.5234429e-17 8.2043205e-16 -3.5400067e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035395 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021391894 estimated relative force accuracy = 6.4421053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.033086118 -1.3016224 3004.9667 3011.6003 -3698.173 3.7732894e-10 5.8827652e-09 0.016520882 -30.016126 2965.6716 2972.2184 -3649.813 3.7239471e-10 5.8058378e-09 0.016304843 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4753825 -8.2038555 -12.35768) to (9.4753825 8.2038555 12.35768) with tilt (-8.5234429e-17 8.2043205e-16 -3.5400067e-06) triclinic box = (-9.4753825 -8.205908 -12.35768) to (9.4753825 8.205908 12.35768) with tilt (-8.5234429e-17 8.2043205e-16 -3.5400067e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5234429e-17 8.2043205e-16 -3.5400067e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5255753e-17 8.2043205e-16 -3.5400067e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5255753e-17 8.2063731e-16 -3.5400067e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5255753e-17 8.2063731e-16 -3.5408923e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034034 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021407225 estimated relative force accuracy = 6.4467223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.021959956 -1.301625 2230.0308 2236.6586 -4746.7773 3.6709464e-10 6.0474539e-09 0.016479701 -30.016186 2200.8692 2207.4104 -4684.705 3.6229424e-10 5.968373e-09 0.0162642 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 atoms 404.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4777525 -8.205908 -12.360771) to (9.4777525 8.205908 12.360771) with tilt (-8.5255753e-17 8.2063731e-16 -3.5408923e-06) triclinic box = (-9.4777525 -8.2079605 -12.360771) to (9.4777525 8.2079605 12.360771) with tilt (-8.5255753e-17 8.2063731e-16 -3.5408923e-06) triclinic box = (-9.4777525 -8.2079605 -12.363863) to (9.4777525 8.2079605 12.363863) with tilt (-8.5255753e-17 8.2063731e-16 -3.5408923e-06) triclinic box = (-9.4777525 -8.2079605 -12.363863) to (9.4777525 8.2079605 12.363863) with tilt (-8.5277078e-17 8.2063731e-16 -3.5408923e-06) triclinic box = (-9.4777525 -8.2079605 -12.363863) to (9.4777525 8.2079605 12.363863) with tilt (-8.5277078e-17 8.2084257e-16 -3.5408923e-06) triclinic box = (-9.4777525 -8.2079605 -12.363863) to (9.4777525 8.2079605 12.363863) with tilt (-8.5277078e-17 8.2084257e-16 -3.541778e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032673 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021422565 estimated relative force accuracy = 6.4513418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.010832704 -1.3016207 1455.986 1462.6092 -5794.1671 3.8493887e-10 6.300427e-09 0.016525572 -30.016086 1436.9464 1443.4831 -5718.3983 3.7990513e-10 6.218038e-09 0.016309471 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4801225 -8.2079605 -12.363863) to (9.4801225 8.2079605 12.363863) with tilt (-8.5277078e-17 8.2084257e-16 -3.541778e-06) triclinic box = (-9.4801225 -8.210013 -12.363863) to (9.4801225 8.210013 12.363863) with tilt (-8.5277078e-17 8.2084257e-16 -3.541778e-06) triclinic box = (-9.4801225 -8.210013 -12.366955) to (9.4801225 8.210013 12.366955) with tilt (-8.5277078e-17 8.2084257e-16 -3.541778e-06) triclinic box = (-9.4801225 -8.210013 -12.366955) to (9.4801225 8.210013 12.366955) with tilt (-8.5298403e-17 8.2084257e-16 -3.541778e-06) triclinic box = (-9.4801225 -8.210013 -12.366955) to (9.4801225 8.210013 12.366955) with tilt (-8.5298403e-17 8.2104783e-16 -3.541778e-06) triclinic box = (-9.4801225 -8.210013 -12.366955) to (9.4801225 8.210013 12.366955) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031312 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021437913 estimated relative force accuracy = 6.4559639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.00034651941 -1.3016091 682.87068 689.48853 -6840.3532 4.2214052e-10 6.6595294e-09 0.016262659 -30.01582 673.94096 680.47227 -6750.9037 4.166203e-10 6.5724445e-09 0.016049997 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4824926 -8.210013 -12.366955) to (9.4824926 8.210013 12.366955) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4824926 -8.2120655 -12.366955) to (9.4824926 8.2120655 12.366955) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4824926 -8.2120655 -12.370046) to (9.4824926 8.2120655 12.370046) with tilt (-8.5298403e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4824926 -8.2120655 -12.370046) to (9.4824926 8.2120655 12.370046) with tilt (-8.5319727e-17 8.2104783e-16 -3.5426637e-06) triclinic box = (-9.4824926 -8.2120655 -12.370046) to (9.4824926 8.2120655 12.370046) with tilt (-8.5319727e-17 8.212531e-16 -3.5426637e-06) triclinic box = (-9.4824926 -8.2120655 -12.370046) to (9.4824926 8.2120655 12.370046) with tilt (-8.5319727e-17 8.212531e-16 -3.5435493e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029951 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002145327 estimated relative force accuracy = 6.4605886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.011475825 -1.3015902 -89.299875 -82.686926 -7885.2722 4.326802e-10 6.9268873e-09 0.016528172 -30.015383 -88.132125 -81.605651 -7782.1586 4.2702216e-10 6.8363062e-09 0.016312038 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 578.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4848626 -8.2120655 -12.370046) to (9.4848626 8.2120655 12.370046) with tilt (-8.5319727e-17 8.212531e-16 -3.5435493e-06) triclinic box = (-9.4848626 -8.214118 -12.370046) to (9.4848626 8.214118 12.370046) with tilt (-8.5319727e-17 8.212531e-16 -3.5435493e-06) triclinic box = (-9.4848626 -8.214118 -12.373138) to (9.4848626 8.214118 12.373138) with tilt (-8.5319727e-17 8.212531e-16 -3.5435493e-06) triclinic box = (-9.4848626 -8.214118 -12.373138) to (9.4848626 8.214118 12.373138) with tilt (-8.5341052e-17 8.212531e-16 -3.5435493e-06) triclinic box = (-9.4848626 -8.214118 -12.373138) to (9.4848626 8.214118 12.373138) with tilt (-8.5341052e-17 8.2145836e-16 -3.5435493e-06) triclinic box = (-9.4848626 -8.214118 -12.373138) to (9.4848626 8.214118 12.373138) with tilt (-8.5341052e-17 8.2145836e-16 -3.544435e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702859 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021468636 estimated relative force accuracy = 6.4652159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.02260627 -1.3015643 -860.57451 -853.96611 -8928.9704 4.0502906e-10 7.0956468e-09 0.016500743 -30.014786 -849.32101 -842.79902 -8812.2086 3.997326e-10 7.0028589e-09 0.016284967 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4872326 -8.214118 -12.373138) to (9.4872326 8.214118 12.373138) with tilt (-8.5341052e-17 8.2145836e-16 -3.544435e-06) triclinic box = (-9.4872326 -8.2161705 -12.373138) to (9.4872326 8.2161705 12.373138) with tilt (-8.5341052e-17 8.2145836e-16 -3.544435e-06) triclinic box = (-9.4872326 -8.2161705 -12.37623) to (9.4872326 8.2161705 12.37623) with tilt (-8.5341052e-17 8.2145836e-16 -3.544435e-06) triclinic box = (-9.4872326 -8.2161705 -12.37623) to (9.4872326 8.2161705 12.37623) with tilt (-8.5362376e-17 8.2145836e-16 -3.544435e-06) triclinic box = (-9.4872326 -8.2161705 -12.37623) to (9.4872326 8.2161705 12.37623) with tilt (-8.5362376e-17 8.2166362e-16 -3.544435e-06) triclinic box = (-9.4872326 -8.2161705 -12.37623) to (9.4872326 8.2161705 12.37623) with tilt (-8.5362376e-17 8.2166362e-16 -3.5453207e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027229 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002148401 estimated relative force accuracy = 6.4698457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.033737868 -1.3015311 -1630.9458 -1624.3417 -9971.4636 4.3954567e-10 7.3185695e-09 0.016656877 -30.01402 -1609.6184 -1603.1006 -9841.0695 4.3379785e-10 7.2228665e-09 0.01643906 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4896027 -8.2161705 -12.37623) to (9.4896027 8.2161705 12.37623) with tilt (-8.5362376e-17 8.2166362e-16 -3.5453207e-06) triclinic box = (-9.4896027 -8.218223 -12.37623) to (9.4896027 8.218223 12.37623) with tilt (-8.5362376e-17 8.2166362e-16 -3.5453207e-06) triclinic box = (-9.4896027 -8.218223 -12.379322) to (9.4896027 8.218223 12.379322) with tilt (-8.5362376e-17 8.2166362e-16 -3.5453207e-06) triclinic box = (-9.4896027 -8.218223 -12.379322) to (9.4896027 8.218223 12.379322) with tilt (-8.5383701e-17 8.2166362e-16 -3.5453207e-06) triclinic box = (-9.4896027 -8.218223 -12.379322) to (9.4896027 8.218223 12.379322) with tilt (-8.5383701e-17 8.2186888e-16 -3.5453207e-06) triclinic box = (-9.4896027 -8.218223 -12.379322) to (9.4896027 8.218223 12.379322) with tilt (-8.5383701e-17 8.2186888e-16 -3.5462063e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025868 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021499392 estimated relative force accuracy = 6.4744781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.04487068 -1.3014905 -2400.337 -2393.7373 -11012.698 4.695763e-10 7.5571983e-09 0.01650909 -30.013084 -2368.9484 -2362.435 -10868.687 4.6343577e-10 7.4583748e-09 0.016293205 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4919727 -8.218223 -12.379322) to (9.4919727 8.218223 12.379322) with tilt (-8.5383701e-17 8.2186888e-16 -3.5462063e-06) triclinic box = (-9.4919727 -8.2202755 -12.379322) to (9.4919727 8.2202755 12.379322) with tilt (-8.5383701e-17 8.2186888e-16 -3.5462063e-06) triclinic box = (-9.4919727 -8.2202755 -12.382413) to (9.4919727 8.2202755 12.382413) with tilt (-8.5383701e-17 8.2186888e-16 -3.5462063e-06) triclinic box = (-9.4919727 -8.2202755 -12.382413) to (9.4919727 8.2202755 12.382413) with tilt (-8.5405026e-17 8.2186888e-16 -3.5462063e-06) triclinic box = (-9.4919727 -8.2202755 -12.382413) to (9.4919727 8.2202755 12.382413) with tilt (-8.5405026e-17 8.2207414e-16 -3.5462063e-06) triclinic box = (-9.4919727 -8.2202755 -12.382413) to (9.4919727 8.2202755 12.382413) with tilt (-8.5405026e-17 8.2207414e-16 -3.547092e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024508 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021514783 estimated relative force accuracy = 6.479113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.056004654 -1.301443 -3168.8773 -3162.2819 -12052.736 5.0750743e-10 7.777424e-09 0.016722741 -30.011988 -3127.4387 -3120.9296 -11895.126 5.0087089e-10 7.6757207e-09 0.016504062 Loop time of 8.61e-07 on 1 procs for 0 steps with 432 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4943427 -8.2202755 -12.382413) to (9.4943427 8.2202755 12.382413) with tilt (-8.5405026e-17 8.2207414e-16 -3.547092e-06) triclinic box = (-9.4943427 -8.2223281 -12.382413) to (9.4943427 8.2223281 12.382413) with tilt (-8.5405026e-17 8.2207414e-16 -3.547092e-06) triclinic box = (-9.4943427 -8.2223281 -12.385505) to (9.4943427 8.2223281 12.385505) with tilt (-8.5405026e-17 8.2207414e-16 -3.547092e-06) triclinic box = (-9.4943427 -8.2223281 -12.385505) to (9.4943427 8.2223281 12.385505) with tilt (-8.542635e-17 8.2207414e-16 -3.547092e-06) triclinic box = (-9.4943427 -8.2223281 -12.385505) to (9.4943427 8.2223281 12.385505) with tilt (-8.542635e-17 8.2227941e-16 -3.547092e-06) triclinic box = (-9.4943427 -8.2223281 -12.385505) to (9.4943427 8.2223281 12.385505) with tilt (-8.542635e-17 8.2227941e-16 -3.5479777e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023147 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021530183 estimated relative force accuracy = 6.4837505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.067139697 -1.3013881 -3936.4868 -3929.8971 -13091.561 5.0781021e-10 8.0727093e-09 0.016838269 -30.010723 -3885.0104 -3878.5069 -12920.367 5.0116971e-10 7.9671446e-09 0.016618079 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4967127 -8.2223281 -12.385505) to (9.4967127 8.2223281 12.385505) with tilt (-8.542635e-17 8.2227941e-16 -3.5479777e-06) triclinic box = (-9.4967127 -8.2243806 -12.385505) to (9.4967127 8.2243806 12.385505) with tilt (-8.542635e-17 8.2227941e-16 -3.5479777e-06) triclinic box = (-9.4967127 -8.2243806 -12.388597) to (9.4967127 8.2243806 12.388597) with tilt (-8.542635e-17 8.2227941e-16 -3.5479777e-06) triclinic box = (-9.4967127 -8.2243806 -12.388597) to (9.4967127 8.2243806 12.388597) with tilt (-8.5447675e-17 8.2227941e-16 -3.5479777e-06) triclinic box = (-9.4967127 -8.2243806 -12.388597) to (9.4967127 8.2243806 12.388597) with tilt (-8.5447675e-17 8.2248467e-16 -3.5479777e-06) triclinic box = (-9.4967127 -8.2243806 -12.388597) to (9.4967127 8.2243806 12.388597) with tilt (-8.5447675e-17 8.2248467e-16 -3.5488633e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021787 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021545591 estimated relative force accuracy = 6.4883906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.078275932 -1.3013262 -4703.1728 -4696.5881 -14129.16 5.3221546e-10 8.2857344e-09 0.016477115 -30.009294 -4641.6707 -4635.1721 -13944.397 5.2525582e-10 8.1773841e-09 0.016261648 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4990828 -8.2243806 -12.388597) to (9.4990828 8.2243806 12.388597) with tilt (-8.5447675e-17 8.2248467e-16 -3.5488633e-06) triclinic box = (-9.4990828 -8.2264331 -12.388597) to (9.4990828 8.2264331 12.388597) with tilt (-8.5447675e-17 8.2248467e-16 -3.5488633e-06) triclinic box = (-9.4990828 -8.2264331 -12.391689) to (9.4990828 8.2264331 12.391689) with tilt (-8.5447675e-17 8.2248467e-16 -3.5488633e-06) triclinic box = (-9.4990828 -8.2264331 -12.391689) to (9.4990828 8.2264331 12.391689) with tilt (-8.5468999e-17 8.2248467e-16 -3.5488633e-06) triclinic box = (-9.4990828 -8.2264331 -12.391689) to (9.4990828 8.2264331 12.391689) with tilt (-8.5468999e-17 8.2268993e-16 -3.5488633e-06) triclinic box = (-9.4990828 -8.2264331 -12.391689) to (9.4990828 8.2264331 12.391689) with tilt (-8.5468999e-17 8.2268993e-16 -3.549749e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020426 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021561007 estimated relative force accuracy = 6.4930333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.089413315 -1.3012568 -5468.9349 -5462.3549 -15165.54 5.4214045e-10 8.4342122e-09 0.016715584 -30.007695 -5397.4191 -5390.9252 -14967.225 5.3505103e-10 8.3239202e-09 0.016496999 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5014528 -8.2264331 -12.391689) to (9.5014528 8.2264331 12.391689) with tilt (-8.5468999e-17 8.2268993e-16 -3.549749e-06) triclinic box = (-9.5014528 -8.2284856 -12.391689) to (9.5014528 8.2284856 12.391689) with tilt (-8.5468999e-17 8.2268993e-16 -3.549749e-06) triclinic box = (-9.5014528 -8.2284856 -12.39478) to (9.5014528 8.2284856 12.39478) with tilt (-8.5468999e-17 8.2268993e-16 -3.549749e-06) triclinic box = (-9.5014528 -8.2284856 -12.39478) to (9.5014528 8.2284856 12.39478) with tilt (-8.5490324e-17 8.2268993e-16 -3.549749e-06) triclinic box = (-9.5014528 -8.2284856 -12.39478) to (9.5014528 8.2284856 12.39478) with tilt (-8.5490324e-17 8.2289519e-16 -3.549749e-06) triclinic box = (-9.5014528 -8.2284856 -12.39478) to (9.5014528 8.2284856 12.39478) with tilt (-8.5490324e-17 8.2289519e-16 -3.5506347e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019066 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021576432 estimated relative force accuracy = 6.4976785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.10055202 -1.3011803 -6233.8291 -6227.2544 -16200.679 5.4412958e-10 8.5505418e-09 0.017110687 -30.005931 -6152.311 -6145.8223 -15988.827 5.3701414e-10 8.4387286e-09 0.016886935 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5038228 -8.2284856 -12.39478) to (9.5038228 8.2284856 12.39478) with tilt (-8.5490324e-17 8.2289519e-16 -3.5506347e-06) triclinic box = (-9.5038228 -8.2305381 -12.39478) to (9.5038228 8.2305381 12.39478) with tilt (-8.5490324e-17 8.2289519e-16 -3.5506347e-06) triclinic box = (-9.5038228 -8.2305381 -12.397872) to (9.5038228 8.2305381 12.397872) with tilt (-8.5490324e-17 8.2289519e-16 -3.5506347e-06) triclinic box = (-9.5038228 -8.2305381 -12.397872) to (9.5038228 8.2305381 12.397872) with tilt (-8.5511649e-17 8.2289519e-16 -3.5506347e-06) triclinic box = (-9.5038228 -8.2305381 -12.397872) to (9.5038228 8.2305381 12.397872) with tilt (-8.5511649e-17 8.2310045e-16 -3.5506347e-06) triclinic box = (-9.5038228 -8.2305381 -12.397872) to (9.5038228 8.2305381 12.397872) with tilt (-8.5511649e-17 8.2310045e-16 -3.5515203e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017706 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021591866 estimated relative force accuracy = 6.5023263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.11169164 -1.3010966 -6997.778 -6991.2088 -17234.629 5.7994273e-10 8.7218126e-09 0.016113489 -30.004001 -6906.27 -6899.7867 -17009.257 5.7235897e-10 8.6077598e-09 0.015902777 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5061929 -8.2305381 -12.397872) to (9.5061929 8.2305381 12.397872) with tilt (-8.5511649e-17 8.2310045e-16 -3.5515203e-06) triclinic box = (-9.5061929 -8.2325906 -12.397872) to (9.5061929 8.2325906 12.397872) with tilt (-8.5511649e-17 8.2310045e-16 -3.5515203e-06) triclinic box = (-9.5061929 -8.2325906 -12.400964) to (9.5061929 8.2325906 12.400964) with tilt (-8.5511649e-17 8.2310045e-16 -3.5515203e-06) triclinic box = (-9.5061929 -8.2325906 -12.400964) to (9.5061929 8.2325906 12.400964) with tilt (-8.5532973e-17 8.2310045e-16 -3.5515203e-06) triclinic box = (-9.5061929 -8.2325906 -12.400964) to (9.5061929 8.2325906 12.400964) with tilt (-8.5532973e-17 8.2330572e-16 -3.5515203e-06) triclinic box = (-9.5061929 -8.2325906 -12.400964) to (9.5061929 8.2325906 12.400964) with tilt (-8.5532973e-17 8.2330572e-16 -3.552406e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016346 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021607308 estimated relative force accuracy = 6.5069767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.12283242 -1.3010059 -7760.8467 -7754.2808 -18267.406 5.7793706e-10 8.9179756e-09 0.016708426 -30.001908 -7659.3602 -7652.8802 -18028.528 5.7037953e-10 8.8013576e-09 0.016489935 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5085629 -8.2325906 -12.400964) to (9.5085629 8.2325906 12.400964) with tilt (-8.5532973e-17 8.2330572e-16 -3.552406e-06) triclinic box = (-9.5085629 -8.2346431 -12.400964) to (9.5085629 8.2346431 12.400964) with tilt (-8.5532973e-17 8.2330572e-16 -3.552406e-06) triclinic box = (-9.5085629 -8.2346431 -12.404056) to (9.5085629 8.2346431 12.404056) with tilt (-8.5532973e-17 8.2330572e-16 -3.552406e-06) triclinic box = (-9.5085629 -8.2346431 -12.404056) to (9.5085629 8.2346431 12.404056) with tilt (-8.5554298e-17 8.2330572e-16 -3.552406e-06) triclinic box = (-9.5085629 -8.2346431 -12.404056) to (9.5085629 8.2346431 12.404056) with tilt (-8.5554298e-17 8.2351098e-16 -3.552406e-06) triclinic box = (-9.5085629 -8.2346431 -12.404056) to (9.5085629 8.2346431 12.404056) with tilt (-8.5554298e-17 8.2351098e-16 -3.5532917e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014986 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021622759 estimated relative force accuracy = 6.5116296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.13397444 -1.3009078 -8523.0106 -8516.4498 -19298.945 6.155738e-10 9.1784828e-09 0.016539225 -29.999646 -8411.5574 -8405.0824 -19046.578 6.075241e-10 9.0584583e-09 0.016322946 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5109329 -8.2346431 -12.404056) to (9.5109329 8.2346431 12.404056) with tilt (-8.5554298e-17 8.2351098e-16 -3.5532917e-06) triclinic box = (-9.5109329 -8.2366956 -12.404056) to (9.5109329 8.2366956 12.404056) with tilt (-8.5554298e-17 8.2351098e-16 -3.5532917e-06) triclinic box = (-9.5109329 -8.2366956 -12.407147) to (9.5109329 8.2366956 12.407147) with tilt (-8.5554298e-17 8.2351098e-16 -3.5532917e-06) triclinic box = (-9.5109329 -8.2366956 -12.407147) to (9.5109329 8.2366956 12.407147) with tilt (-8.5575622e-17 8.2351098e-16 -3.5532917e-06) triclinic box = (-9.5109329 -8.2366956 -12.407147) to (9.5109329 8.2366956 12.407147) with tilt (-8.5575622e-17 8.2371624e-16 -3.5532917e-06) triclinic box = (-9.5109329 -8.2366956 -12.407147) to (9.5109329 8.2366956 12.407147) with tilt (-8.5575622e-17 8.2371624e-16 -3.5541773e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013626 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021638218 estimated relative force accuracy = 6.5162851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.14511755 -1.3008022 -9284.2463 -9277.6903 -20329.234 5.8705995e-10 9.4760562e-09 0.016033491 -29.997212 -9162.8387 -9156.3684 -20063.394 5.7938313e-10 9.3521403e-09 0.015823825 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.513303 -8.2366956 -12.407147) to (9.513303 8.2366956 12.407147) with tilt (-8.5575622e-17 8.2371624e-16 -3.5541773e-06) triclinic box = (-9.513303 -8.2387481 -12.407147) to (9.513303 8.2387481 12.407147) with tilt (-8.5575622e-17 8.2371624e-16 -3.5541773e-06) triclinic box = (-9.513303 -8.2387481 -12.410239) to (9.513303 8.2387481 12.410239) with tilt (-8.5575622e-17 8.2371624e-16 -3.5541773e-06) triclinic box = (-9.513303 -8.2387481 -12.410239) to (9.513303 8.2387481 12.410239) with tilt (-8.5596947e-17 8.2371624e-16 -3.5541773e-06) triclinic box = (-9.513303 -8.2387481 -12.410239) to (9.513303 8.2387481 12.410239) with tilt (-8.5596947e-17 8.239215e-16 -3.5541773e-06) triclinic box = (-9.513303 -8.2387481 -12.410239) to (9.513303 8.2387481 12.410239) with tilt (-8.5596947e-17 8.239215e-16 -3.555063e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012266 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021653686 estimated relative force accuracy = 6.5209432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.15626179 -1.3006899 -10044.618 -10038.067 -21358.382 6.1881396e-10 9.727611e-09 0.016273573 -29.994622 -9913.2676 -9906.8018 -21079.084 6.1072189e-10 9.6004056e-09 0.016060768 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.515673 -8.2387481 -12.410239) to (9.515673 8.2387481 12.410239) with tilt (-8.5596947e-17 8.239215e-16 -3.555063e-06) triclinic box = (-9.515673 -8.2408006 -12.410239) to (9.515673 8.2408006 12.410239) with tilt (-8.5596947e-17 8.239215e-16 -3.555063e-06) triclinic box = (-9.515673 -8.2408006 -12.413331) to (9.515673 8.2408006 12.413331) with tilt (-8.5596947e-17 8.239215e-16 -3.555063e-06) triclinic box = (-9.515673 -8.2408006 -12.413331) to (9.515673 8.2408006 12.413331) with tilt (-8.5618272e-17 8.239215e-16 -3.555063e-06) triclinic box = (-9.515673 -8.2408006 -12.413331) to (9.515673 8.2408006 12.413331) with tilt (-8.5618272e-17 8.2412676e-16 -3.555063e-06) triclinic box = (-9.515673 -8.2408006 -12.413331) to (9.515673 8.2408006 12.413331) with tilt (-8.5618272e-17 8.2412676e-16 -3.5559487e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010906 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021669162 estimated relative force accuracy = 6.5256039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.16740705 -1.3005704 -10804.09 -10797.544 -22386.368 6.6082583e-10 1.0028782e-08 0.01678421 -29.991865 -10662.808 -10656.347 -22093.628 6.5218438e-10 9.8976387e-09 0.016564728 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.518043 -8.2408006 -12.413331) to (9.518043 8.2408006 12.413331) with tilt (-8.5618272e-17 8.2412676e-16 -3.5559487e-06) triclinic box = (-9.518043 -8.2428531 -12.413331) to (9.518043 8.2428531 12.413331) with tilt (-8.5618272e-17 8.2412676e-16 -3.5559487e-06) triclinic box = (-9.518043 -8.2428531 -12.416423) to (9.518043 8.2428531 12.416423) with tilt (-8.5618272e-17 8.2412676e-16 -3.5559487e-06) triclinic box = (-9.518043 -8.2428531 -12.416423) to (9.518043 8.2428531 12.416423) with tilt (-8.5639596e-17 8.2412676e-16 -3.5559487e-06) triclinic box = (-9.518043 -8.2428531 -12.416423) to (9.518043 8.2428531 12.416423) with tilt (-8.5639596e-17 8.2433203e-16 -3.5559487e-06) triclinic box = (-9.518043 -8.2428531 -12.416423) to (9.518043 8.2428531 12.416423) with tilt (-8.5639596e-17 8.2433203e-16 -3.5568343e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27009546 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021684647 estimated relative force accuracy = 6.5302671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.17855345 -1.3004434 -11562.639 -11556.097 -23413.064 6.8284996e-10 1.0323898e-08 0.016042881 -29.988937 -11411.438 -11404.981 -23106.897 6.7392051e-10 1.0188895e-08 0.015833092 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5204131 -8.2428531 -12.416423) to (9.5204131 8.2428531 12.416423) with tilt (-8.5639596e-17 8.2433203e-16 -3.5568343e-06) triclinic box = (-9.5204131 -8.2449056 -12.416423) to (9.5204131 8.2449056 12.416423) with tilt (-8.5639596e-17 8.2433203e-16 -3.5568343e-06) triclinic box = (-9.5204131 -8.2449056 -12.419514) to (9.5204131 8.2449056 12.419514) with tilt (-8.5639596e-17 8.2433203e-16 -3.5568343e-06) triclinic box = (-9.5204131 -8.2449056 -12.419514) to (9.5204131 8.2449056 12.419514) with tilt (-8.5660921e-17 8.2433203e-16 -3.5568343e-06) triclinic box = (-9.5204131 -8.2449056 -12.419514) to (9.5204131 8.2449056 12.419514) with tilt (-8.5660921e-17 8.2453729e-16 -3.5568343e-06) triclinic box = (-9.5204131 -8.2449056 -12.419514) to (9.5204131 8.2449056 12.419514) with tilt (-8.5660921e-17 8.2453729e-16 -3.55772e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27008187 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021700141 estimated relative force accuracy = 6.5349329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.1897012 -1.3003092 -12320.321 -12313.784 -24438.575 6.9082381e-10 1.0548263e-08 0.015185871 -29.985843 -12159.212 -12152.76 -24118.998 6.8179009e-10 1.0410326e-08 0.014987289 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5227831 -8.2449056 -12.419514) to (9.5227831 8.2449056 12.419514) with tilt (-8.5660921e-17 8.2453729e-16 -3.55772e-06) triclinic box = (-9.5227831 -8.2469581 -12.419514) to (9.5227831 8.2469581 12.419514) with tilt (-8.5660921e-17 8.2453729e-16 -3.55772e-06) triclinic box = (-9.5227831 -8.2469581 -12.422606) to (9.5227831 8.2469581 12.422606) with tilt (-8.5660921e-17 8.2453729e-16 -3.55772e-06) triclinic box = (-9.5227831 -8.2469581 -12.422606) to (9.5227831 8.2469581 12.422606) with tilt (-8.5682245e-17 8.2453729e-16 -3.55772e-06) triclinic box = (-9.5227831 -8.2469581 -12.422606) to (9.5227831 8.2469581 12.422606) with tilt (-8.5682245e-17 8.2474255e-16 -3.55772e-06) triclinic box = (-9.5227831 -8.2469581 -12.422606) to (9.5227831 8.2469581 12.422606) with tilt (-8.5682245e-17 8.2474255e-16 -3.5586057e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27006827 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021715643 estimated relative force accuracy = 6.5396012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.20084971 -1.300168 -13077.091 -13070.558 -25462.973 7.0278299e-10 1.0716693e-08 0.016510476 -29.982587 -12906.085 -12899.637 -25130.001 6.9359289e-10 1.0576553e-08 0.016294573 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5251531 -8.2469581 -12.422606) to (9.5251531 8.2469581 12.422606) with tilt (-8.5682245e-17 8.2474255e-16 -3.5586057e-06) triclinic box = (-9.5251531 -8.2490106 -12.422606) to (9.5251531 8.2490106 12.422606) with tilt (-8.5682245e-17 8.2474255e-16 -3.5586057e-06) triclinic box = (-9.5251531 -8.2490106 -12.425698) to (9.5251531 8.2490106 12.425698) with tilt (-8.5682245e-17 8.2474255e-16 -3.5586057e-06) triclinic box = (-9.5251531 -8.2490106 -12.425698) to (9.5251531 8.2490106 12.425698) with tilt (-8.570357e-17 8.2474255e-16 -3.5586057e-06) triclinic box = (-9.5251531 -8.2490106 -12.425698) to (9.5251531 8.2490106 12.425698) with tilt (-8.570357e-17 8.2494781e-16 -3.5586057e-06) triclinic box = (-9.5251531 -8.2490106 -12.425698) to (9.5251531 8.2490106 12.425698) with tilt (-8.570357e-17 8.2494781e-16 -3.5594913e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27005468 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021731153 estimated relative force accuracy = 6.5442722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.21199941 -1.3000197 -13832.99 -13826.462 -26486.135 7.309606e-10 1.0968629e-08 0.016528531 -29.979167 -13652.1 -13645.657 -26139.783 7.2140202e-10 1.0825196e-08 0.016312391 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5275231 -8.2490106 -12.425698) to (9.5275231 8.2490106 12.425698) with tilt (-8.570357e-17 8.2494781e-16 -3.5594913e-06) triclinic box = (-9.5275231 -8.2510631 -12.425698) to (9.5275231 8.2510631 12.425698) with tilt (-8.570357e-17 8.2494781e-16 -3.5594913e-06) triclinic box = (-9.5275231 -8.2510631 -12.42879) to (9.5275231 8.2510631 12.42879) with tilt (-8.570357e-17 8.2494781e-16 -3.5594913e-06) triclinic box = (-9.5275231 -8.2510631 -12.42879) to (9.5275231 8.2510631 12.42879) with tilt (-8.5724895e-17 8.2494781e-16 -3.5594913e-06) triclinic box = (-9.5275231 -8.2510631 -12.42879) to (9.5275231 8.2510631 12.42879) with tilt (-8.5724895e-17 8.2515307e-16 -3.5594913e-06) triclinic box = (-9.5275231 -8.2510631 -12.42879) to (9.5275231 8.2510631 12.42879) with tilt (-8.5724895e-17 8.2515307e-16 -3.560377e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27004109 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021746672 estimated relative force accuracy = 6.5489457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 193 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.2231503 -1.2998639 -14587.98 -14581.457 -27508.09 7.4925459e-10 1.1255415e-08 0.016241759 -29.975575 -14397.217 -14390.78 -27148.374 7.3945679e-10 1.1108231e-08 0.01602937 Loop time of 7.92e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 92.141778301809523555 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-9.4753825 -8.2510631 -12.42879) to (9.4753825 8.2510631 12.42879) with tilt (-8.5724895e-17 8.2515307e-16 -3.560377e-06) triclinic box = (-9.4753825 -8.205908 -12.42879) to (9.4753825 8.205908 12.42879) with tilt (-8.5724895e-17 8.2515307e-16 -3.560377e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5724895e-17 8.2515307e-16 -3.560377e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5255753e-17 8.2515307e-16 -3.560377e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5255753e-17 8.2063731e-16 -3.560377e-06) triclinic box = (-9.4753825 -8.205908 -12.360771) to (9.4753825 8.205908 12.360771) with tilt (-8.5255753e-17 8.2063731e-16 -3.5408923e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034034 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021407225 estimated relative force accuracy = 6.4467223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 193 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0 -1.301625 2230.0308 2236.6586 -4746.7773 8.2687717e-10 1.1404307e-08 0.016479695 -30.016186 2200.8692 2207.4104 -4684.705 8.1606432e-10 1.1255176e-08 0.016264194 204 0 -1.3016602 0.0012121408 -0.00099359273 -0.0056223808 -1.8411981e-11 2.8154027e-09 0.0060618593 -30.016998 0.0011962899 -0.00098059978 -0.0055488584 -1.8171212e-11 2.7785864e-09 0.00598259 Loop time of 0.141299 on 1 procs for 11 steps with 432 atoms 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30.0161863495013 -30.0169979010677 -30.0169979034125 Force two-norm initial, final = 630.97261 0.00078536722 Force max component initial, final = 525.31171 0.00062287915 Final line search alpha, max atom move = 0.040256959 2.507522e-05 Iterations, force evaluations = 11 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071196 | 0.071196 | 0.071196 | 0.0 | 50.39 Bond | 0.010514 | 0.010514 | 0.010514 | 0.0 | 7.44 Kspace | 0.024846 | 0.024846 | 0.024846 | 0.0 | 17.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031293 | 0.00031293 | 0.00031293 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7651e-05 | 3.7651e-05 | 3.7651e-05 | 0.0 | 0.03 Other | | 0.03439 | | | 24.34 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032612 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002142967 estimated relative force accuracy = 6.4534815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 204 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 204 0.073370026 -1.3016602 0.0065552747 0.0043510483 -0.0062769922 3.2585166e-11 2.4588147e-09 0.0060618841 -30.016998 0.0064695531 0.0042941508 -0.0061949097 3.2159058e-11 2.4266614e-09 0.0059826144 249 0.00036038394 -1.3017075 600.40013 600.44889 -6383.2326 -8.0633121e-10 -1.7039249e-09 0.0062554303 -30.018088 592.54885 592.59698 -6299.7607 -7.9578703e-10 -1.6816431e-09 0.0061736297 Loop time of 0.288741 on 1 procs for 45 steps with 432 atoms 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -30.0169978058445 -30.0180872583793 -30.0180876354614 Force two-norm initial, final = 28.703244 0.13257825 Force max component initial, final = 1.691953 0.0083106511 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16948 | 0.16948 | 0.16948 | 0.0 | 58.69 Bond | 0.029669 | 0.029669 | 0.029669 | 0.0 | 10.28 Kspace | 0.088062 | 0.088062 | 0.088062 | 0.0 | 30.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098353 | 0.00098353 | 0.00098353 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005502 | | | 0.19 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-9.4329503 -8.2102275 -12.350397) to (9.4329503 8.2102275 12.350397) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4329503 -8.1691763 -12.350397) to (9.4329503 8.1691763 12.350397) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4329503 -8.1691763 -12.288645) to (9.4329503 8.1691763 12.288645) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4329503 -8.1691763 -12.288645) to (9.4329503 8.1691763 12.288645) with tilt (7.6680881e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4329503 -8.1691763 -12.288645) to (9.4329503 8.1691763 12.288645) with tilt (7.6680881e-15 1.1518141e-13 -3.4015899e-06) triclinic box = (-9.4329503 -8.1691763 -12.288645) to (9.4329503 8.1691763 12.288645) with tilt (7.6680881e-15 1.1518141e-13 -3.3845819e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059848 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021124448 estimated relative force accuracy = 6.3615647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.22176754 -1.3006623 16231.134 16231.249 14830.185 -5.8117369e-10 -2.9315166e-09 0.0071823408 -29.993986 16018.884 16018.997 14636.255 -5.7357383e-10 -2.893182e-09 0.0070884192 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4353204 -8.1691763 -12.288645) to (9.4353204 8.1691763 12.288645) with tilt (7.6680881e-15 1.1518141e-13 -3.3845819e-06) triclinic box = (-9.4353204 -8.1712289 -12.288645) to (9.4353204 8.1712289 12.288645) with tilt (7.6680881e-15 1.1518141e-13 -3.3845819e-06) triclinic box = (-9.4353204 -8.1712289 -12.291732) to (9.4353204 8.1712289 12.291732) with tilt (7.6680881e-15 1.1518141e-13 -3.3845819e-06) triclinic box = (-9.4353204 -8.1712289 -12.291732) to (9.4353204 8.1712289 12.291732) with tilt (7.6700148e-15 1.1518141e-13 -3.3845819e-06) triclinic box = (-9.4353204 -8.1712289 -12.291732) to (9.4353204 8.1712289 12.291732) with tilt (7.6700148e-15 1.1521035e-13 -3.3845819e-06) triclinic box = (-9.4353204 -8.1712289 -12.291732) to (9.4353204 8.1712289 12.291732) with tilt (7.6700148e-15 1.1521035e-13 -3.3854323e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058485 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021139628 estimated relative force accuracy = 6.3661363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.21068672 -1.3006767 15471.204 15471.316 13758.416 -4.0530835e-10 -3.4549414e-09 0.0068628308 -29.994318 15268.892 15269.002 13578.501 -4.0000824e-10 -3.409762e-09 0.0067730874 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4376905 -8.1712289 -12.291732) to (9.4376905 8.1712289 12.291732) with tilt (7.6700148e-15 1.1521035e-13 -3.3854323e-06) triclinic box = (-9.4376905 -8.1732814 -12.291732) to (9.4376905 8.1732814 12.291732) with tilt (7.6700148e-15 1.1521035e-13 -3.3854323e-06) triclinic box = (-9.4376905 -8.1732814 -12.29482) to (9.4376905 8.1732814 12.29482) with tilt (7.6700148e-15 1.1521035e-13 -3.3854323e-06) triclinic box = (-9.4376905 -8.1732814 -12.29482) to (9.4376905 8.1732814 12.29482) with tilt (7.6719414e-15 1.1521035e-13 -3.3854323e-06) triclinic box = (-9.4376905 -8.1732814 -12.29482) to (9.4376905 8.1732814 12.29482) with tilt (7.6719414e-15 1.1523929e-13 -3.3854323e-06) triclinic box = (-9.4376905 -8.1732814 -12.29482) to (9.4376905 8.1732814 12.29482) with tilt (7.6719414e-15 1.1523929e-13 -3.3862827e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057123 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021154817 estimated relative force accuracy = 6.3707103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.1995933 -1.3007962 14679.998 14680.104 12686.913 -2.674668e-10 -4.0842009e-09 0.0067348042 -29.997073 14488.031 14488.136 12521.009 -2.6396921e-10 -4.0307929e-09 0.006646735 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4400605 -8.1732814 -12.29482) to (9.4400605 8.1732814 12.29482) with tilt (7.6719414e-15 1.1523929e-13 -3.3862827e-06) triclinic box = (-9.4400605 -8.175334 -12.29482) to (9.4400605 8.175334 12.29482) with tilt (7.6719414e-15 1.1523929e-13 -3.3862827e-06) triclinic box = (-9.4400605 -8.175334 -12.297907) to (9.4400605 8.175334 12.297907) with tilt (7.6719414e-15 1.1523929e-13 -3.3862827e-06) triclinic box = (-9.4400605 -8.175334 -12.297907) to (9.4400605 8.175334 12.297907) with tilt (7.6738681e-15 1.1523929e-13 -3.3862827e-06) triclinic box = (-9.4400605 -8.175334 -12.297907) to (9.4400605 8.175334 12.297907) with tilt (7.6738681e-15 1.1526823e-13 -3.3862827e-06) triclinic box = (-9.4400605 -8.175334 -12.297907) to (9.4400605 8.175334 12.297907) with tilt (7.6738681e-15 1.1526823e-13 -3.3871331e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705576 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021170014 estimated relative force accuracy = 6.375287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.18849861 -1.3009082 13889.759 13889.863 11616.689 -9.4762957e-11 -4.690768e-09 0.0069331194 -29.999656 13708.127 13708.229 11464.78 -9.3523768e-11 -4.6294281e-09 0.0068424569 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4424306 -8.175334 -12.297907) to (9.4424306 8.175334 12.297907) with tilt (7.6738681e-15 1.1526823e-13 -3.3871331e-06) triclinic box = (-9.4424306 -8.1773866 -12.297907) to (9.4424306 8.1773866 12.297907) with tilt (7.6738681e-15 1.1526823e-13 -3.3871331e-06) triclinic box = (-9.4424306 -8.1773866 -12.300995) to (9.4424306 8.1773866 12.300995) with tilt (7.6738681e-15 1.1526823e-13 -3.3871331e-06) triclinic box = (-9.4424306 -8.1773866 -12.300995) to (9.4424306 8.1773866 12.300995) with tilt (7.6757948e-15 1.1526823e-13 -3.3871331e-06) triclinic box = (-9.4424306 -8.1773866 -12.300995) to (9.4424306 8.1773866 12.300995) with tilt (7.6757948e-15 1.1529717e-13 -3.3871331e-06) triclinic box = (-9.4424306 -8.1773866 -12.300995) to (9.4424306 8.1773866 12.300995) with tilt (7.6757948e-15 1.1529717e-13 -3.3879835e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054398 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002118522 estimated relative force accuracy = 6.3798662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.17740263 -1.3010132 13100.441 13100.542 10547.733 -4.1071482e-11 -5.8989101e-09 0.0069765894 -30.002077 12929.13 12929.229 10409.803 -4.0534401e-11 -5.8217717e-09 0.0068853584 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4448007 -8.1773866 -12.300995) to (9.4448007 8.1773866 12.300995) with tilt (7.6757948e-15 1.1529717e-13 -3.3879835e-06) triclinic box = (-9.4448007 -8.1794391 -12.300995) to (9.4448007 8.1794391 12.300995) with tilt (7.6757948e-15 1.1529717e-13 -3.3879835e-06) triclinic box = (-9.4448007 -8.1794391 -12.304083) to (9.4448007 8.1794391 12.304083) with tilt (7.6757948e-15 1.1529717e-13 -3.3879835e-06) triclinic box = (-9.4448007 -8.1794391 -12.304083) to (9.4448007 8.1794391 12.304083) with tilt (7.6777214e-15 1.1529717e-13 -3.3879835e-06) triclinic box = (-9.4448007 -8.1794391 -12.304083) to (9.4448007 8.1794391 12.304083) with tilt (7.6777214e-15 1.1532611e-13 -3.3879835e-06) triclinic box = (-9.4448007 -8.1794391 -12.304083) to (9.4448007 8.1794391 12.304083) with tilt (7.6777214e-15 1.1532611e-13 -3.3888339e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053036 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021200435 estimated relative force accuracy = 6.3844479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.16630536 -1.3011107 12312.128 12312.225 9480.0922 3.0988257e-11 -7.2505209e-09 0.0070092615 -30.004326 12151.125 12151.221 9356.1236 3.0583032e-11 -7.1557077e-09 0.0069176033 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4471708 -8.1794391 -12.304083) to (9.4471708 8.1794391 12.304083) with tilt (7.6777214e-15 1.1532611e-13 -3.3888339e-06) triclinic box = (-9.4471708 -8.1814917 -12.304083) to (9.4471708 8.1814917 12.304083) with tilt (7.6777214e-15 1.1532611e-13 -3.3888339e-06) triclinic box = (-9.4471708 -8.1814917 -12.30717) to (9.4471708 8.1814917 12.30717) with tilt (7.6777214e-15 1.1532611e-13 -3.3888339e-06) triclinic box = (-9.4471708 -8.1814917 -12.30717) to (9.4471708 8.1814917 12.30717) with tilt (7.6796481e-15 1.1532611e-13 -3.3888339e-06) triclinic box = (-9.4471708 -8.1814917 -12.30717) to (9.4471708 8.1814917 12.30717) with tilt (7.6796481e-15 1.1535505e-13 -3.3888339e-06) triclinic box = (-9.4471708 -8.1814917 -12.30717) to (9.4471708 8.1814917 12.30717) with tilt (7.6796481e-15 1.1535505e-13 -3.3896843e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051673 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021215657 estimated relative force accuracy = 6.3890322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.15520674 -1.3012012 11524.749 11524.843 8413.6922 1.8980979e-10 -8.6060032e-09 0.0068285612 -30.006412 11374.043 11374.136 8303.6686 1.873277e-10 -8.4934648e-09 0.0067392659 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4495409 -8.1814917 -12.30717) to (9.4495409 8.1814917 12.30717) with tilt (7.6796481e-15 1.1535505e-13 -3.3896843e-06) triclinic box = (-9.4495409 -8.1835442 -12.30717) to (9.4495409 8.1835442 12.30717) with tilt (7.6796481e-15 1.1535505e-13 -3.3896843e-06) triclinic box = (-9.4495409 -8.1835442 -12.310258) to (9.4495409 8.1835442 12.310258) with tilt (7.6796481e-15 1.1535505e-13 -3.3896843e-06) triclinic box = (-9.4495409 -8.1835442 -12.310258) to (9.4495409 8.1835442 12.310258) with tilt (7.6815747e-15 1.1535505e-13 -3.3896843e-06) triclinic box = (-9.4495409 -8.1835442 -12.310258) to (9.4495409 8.1835442 12.310258) with tilt (7.6815747e-15 1.1538399e-13 -3.3896843e-06) triclinic box = (-9.4495409 -8.1835442 -12.310258) to (9.4495409 8.1835442 12.310258) with tilt (7.6815747e-15 1.1538399e-13 -3.3905347e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050311 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021230889 estimated relative force accuracy = 6.3936191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.14410679 -1.3012844 10738.295 10738.386 7348.5591 3.3610637e-10 -1.0034687e-08 0.0068767602 -30.008331 10597.873 10597.963 7252.4639 3.317112e-10 -9.9034665e-09 0.0067868347 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.451911 -8.1835442 -12.310258) to (9.451911 8.1835442 12.310258) with tilt (7.6815747e-15 1.1538399e-13 -3.3905347e-06) triclinic box = (-9.451911 -8.1855968 -12.310258) to (9.451911 8.1855968 12.310258) with tilt (7.6815747e-15 1.1538399e-13 -3.3905347e-06) triclinic box = (-9.451911 -8.1855968 -12.313345) to (9.451911 8.1855968 12.313345) with tilt (7.6815747e-15 1.1538399e-13 -3.3905347e-06) triclinic box = (-9.451911 -8.1855968 -12.313345) to (9.451911 8.1855968 12.313345) with tilt (7.6835014e-15 1.1538399e-13 -3.3905347e-06) triclinic box = (-9.451911 -8.1855968 -12.313345) to (9.451911 8.1855968 12.313345) with tilt (7.6835014e-15 1.1541293e-13 -3.3905347e-06) triclinic box = (-9.451911 -8.1855968 -12.313345) to (9.451911 8.1855968 12.313345) with tilt (7.6835014e-15 1.1541293e-13 -3.3913851e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048949 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021246129 estimated relative force accuracy = 6.3982085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.13300564 -1.3013602 9952.8344 9952.9229 6284.7422 4.792258e-10 -1.1486077e-08 0.0068665478 -30.01008 9822.6838 9822.7712 6202.5583 4.7295909e-10 -1.1335877e-08 0.0067767558 Loop time of 9.82e-07 on 1 procs for 0 steps with 432 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4542811 -8.1855968 -12.313345) to (9.4542811 8.1855968 12.313345) with tilt (7.6835014e-15 1.1541293e-13 -3.3913851e-06) triclinic box = (-9.4542811 -8.1876493 -12.313345) to (9.4542811 8.1876493 12.313345) with tilt (7.6835014e-15 1.1541293e-13 -3.3913851e-06) triclinic box = (-9.4542811 -8.1876493 -12.316433) to (9.4542811 8.1876493 12.316433) with tilt (7.6835014e-15 1.1541293e-13 -3.3913851e-06) triclinic box = (-9.4542811 -8.1876493 -12.316433) to (9.4542811 8.1876493 12.316433) with tilt (7.685428e-15 1.1541293e-13 -3.3913851e-06) triclinic box = (-9.4542811 -8.1876493 -12.316433) to (9.4542811 8.1876493 12.316433) with tilt (7.685428e-15 1.1544187e-13 -3.3913851e-06) triclinic box = (-9.4542811 -8.1876493 -12.316433) to (9.4542811 8.1876493 12.316433) with tilt (7.685428e-15 1.1544187e-13 -3.3922355e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047588 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021261377 estimated relative force accuracy = 6.4028005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.12190314 -1.301429 9168.2958 9168.3796 5222.1485 5.926854e-10 -1.2605331e-08 0.0067567051 -30.011666 9048.4045 9048.4871 5153.8598 5.8493501e-10 -1.2440495e-08 0.0066683495 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4566512 -8.1876493 -12.316433) to (9.4566512 8.1876493 12.316433) with tilt (7.685428e-15 1.1544187e-13 -3.3922355e-06) triclinic box = (-9.4566512 -8.1897019 -12.316433) to (9.4566512 8.1897019 12.316433) with tilt (7.685428e-15 1.1544187e-13 -3.3922355e-06) triclinic box = (-9.4566512 -8.1897019 -12.319521) to (9.4566512 8.1897019 12.319521) with tilt (7.685428e-15 1.1544187e-13 -3.3922355e-06) triclinic box = (-9.4566512 -8.1897019 -12.319521) to (9.4566512 8.1897019 12.319521) with tilt (7.6873547e-15 1.1544187e-13 -3.3922355e-06) triclinic box = (-9.4566512 -8.1897019 -12.319521) to (9.4566512 8.1897019 12.319521) with tilt (7.6873547e-15 1.1547081e-13 -3.3922355e-06) triclinic box = (-9.4566512 -8.1897019 -12.319521) to (9.4566512 8.1897019 12.319521) with tilt (7.6873547e-15 1.1547081e-13 -3.3930859e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046226 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021276634 estimated relative force accuracy = 6.4073951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.11079927 -1.3014905 8384.6881 8384.7694 4160.8172 7.5306322e-10 -1.3858252e-08 0.0068909562 -30.013085 8275.0438 8275.124 4106.4073 7.4321562e-10 -1.3677031e-08 0.006800845 Loop time of 8.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4590212 -8.1897019 -12.319521) to (9.4590212 8.1897019 12.319521) with tilt (7.6873547e-15 1.1547081e-13 -3.3930859e-06) triclinic box = (-9.4590212 -8.1917545 -12.319521) to (9.4590212 8.1917545 12.319521) with tilt (7.6873547e-15 1.1547081e-13 -3.3930859e-06) triclinic box = (-9.4590212 -8.1917545 -12.322608) to (9.4590212 8.1917545 12.322608) with tilt (7.6873547e-15 1.1547081e-13 -3.3930859e-06) triclinic box = (-9.4590212 -8.1917545 -12.322608) to (9.4590212 8.1917545 12.322608) with tilt (7.6892813e-15 1.1547081e-13 -3.3930859e-06) triclinic box = (-9.4590212 -8.1917545 -12.322608) to (9.4590212 8.1917545 12.322608) with tilt (7.6892813e-15 1.1549975e-13 -3.3930859e-06) triclinic box = (-9.4590212 -8.1917545 -12.322608) to (9.4590212 8.1917545 12.322608) with tilt (7.6892813e-15 1.1549975e-13 -3.3939363e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044864 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021291899 estimated relative force accuracy = 6.4119922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.099694281 -1.3015445 7602.0712 7602.1496 3100.796 8.4313072e-10 -1.4948838e-08 0.0067263721 -30.01433 7502.6609 7502.7384 3060.2477 8.3210533e-10 -1.4753356e-08 0.0066384131 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4613913 -8.1917545 -12.322608) to (9.4613913 8.1917545 12.322608) with tilt (7.6892813e-15 1.1549975e-13 -3.3939363e-06) triclinic box = (-9.4613913 -8.193807 -12.322608) to (9.4613913 8.193807 12.322608) with tilt (7.6892813e-15 1.1549975e-13 -3.3939363e-06) triclinic box = (-9.4613913 -8.193807 -12.325696) to (9.4613913 8.193807 12.325696) with tilt (7.6892813e-15 1.1549975e-13 -3.3939363e-06) triclinic box = (-9.4613913 -8.193807 -12.325696) to (9.4613913 8.193807 12.325696) with tilt (7.691208e-15 1.1549975e-13 -3.3939363e-06) triclinic box = (-9.4613913 -8.193807 -12.325696) to (9.4613913 8.193807 12.325696) with tilt (7.691208e-15 1.1552869e-13 -3.3939363e-06) triclinic box = (-9.4613913 -8.193807 -12.325696) to (9.4613913 8.193807 12.325696) with tilt (7.691208e-15 1.1552869e-13 -3.3947867e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043502 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021307173 estimated relative force accuracy = 6.4165919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.088587911 -1.3015917 6820.339 6820.4138 2041.9976 9.2539918e-10 -1.5929863e-08 0.0067288784 -30.015419 6731.1512 6731.2251 2015.295 9.1329798e-10 -1.5721552e-08 0.0066408866 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4637614 -8.193807 -12.325696) to (9.4637614 8.193807 12.325696) with tilt (7.691208e-15 1.1552869e-13 -3.3947867e-06) triclinic box = (-9.4637614 -8.1958596 -12.325696) to (9.4637614 8.1958596 12.325696) with tilt (7.691208e-15 1.1552869e-13 -3.3947867e-06) triclinic box = (-9.4637614 -8.1958596 -12.328783) to (9.4637614 8.1958596 12.328783) with tilt (7.691208e-15 1.1552869e-13 -3.3947867e-06) triclinic box = (-9.4637614 -8.1958596 -12.328783) to (9.4637614 8.1958596 12.328783) with tilt (7.6931347e-15 1.1552869e-13 -3.3947867e-06) triclinic box = (-9.4637614 -8.1958596 -12.328783) to (9.4637614 8.1958596 12.328783) with tilt (7.6931347e-15 1.1555763e-13 -3.3947867e-06) triclinic box = (-9.4637614 -8.1958596 -12.328783) to (9.4637614 8.1958596 12.328783) with tilt (7.6931347e-15 1.1555763e-13 -3.3956371e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042141 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021322455 estimated relative force accuracy = 6.4211941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.07748035 -1.3016314 6039.5923 6039.6638 984.45224 5.8197009e-10 -1.9436016e-08 0.006801974 -30.016334 5960.6142 5960.6847 971.57882 5.7435982e-10 -1.9181857e-08 0.0067130264 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4661315 -8.1958596 -12.328783) to (9.4661315 8.1958596 12.328783) with tilt (7.6931347e-15 1.1555763e-13 -3.3956371e-06) triclinic box = (-9.4661315 -8.1979121 -12.328783) to (9.4661315 8.1979121 12.328783) with tilt (7.6931347e-15 1.1555763e-13 -3.3956371e-06) triclinic box = (-9.4661315 -8.1979121 -12.331871) to (9.4661315 8.1979121 12.331871) with tilt (7.6931347e-15 1.1555763e-13 -3.3956371e-06) triclinic box = (-9.4661315 -8.1979121 -12.331871) to (9.4661315 8.1979121 12.331871) with tilt (7.6950613e-15 1.1555763e-13 -3.3956371e-06) triclinic box = (-9.4661315 -8.1979121 -12.331871) to (9.4661315 8.1979121 12.331871) with tilt (7.6950613e-15 1.1558657e-13 -3.3956371e-06) triclinic box = (-9.4661315 -8.1979121 -12.331871) to (9.4661315 8.1979121 12.331871) with tilt (7.6950613e-15 1.1558657e-13 -3.3964875e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040779 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021337746 estimated relative force accuracy = 6.4257989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.066371415 -1.3016639 5259.7618 5259.8302 -71.814435 1.1761036e-09 -1.8261184e-08 0.0071575018 -30.017084 5190.9813 5191.0488 -70.875336 1.160724e-09 -1.8022388e-08 0.0070639051 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4685016 -8.1979121 -12.331871) to (9.4685016 8.1979121 12.331871) with tilt (7.6950613e-15 1.1558657e-13 -3.3964875e-06) triclinic box = (-9.4685016 -8.1999647 -12.331871) to (9.4685016 8.1999647 12.331871) with tilt (7.6950613e-15 1.1558657e-13 -3.3964875e-06) triclinic box = (-9.4685016 -8.1999647 -12.334959) to (9.4685016 8.1999647 12.334959) with tilt (7.6950613e-15 1.1558657e-13 -3.3964875e-06) triclinic box = (-9.4685016 -8.1999647 -12.334959) to (9.4685016 8.1999647 12.334959) with tilt (7.696988e-15 1.1558657e-13 -3.3964875e-06) triclinic box = (-9.4685016 -8.1999647 -12.334959) to (9.4685016 8.1999647 12.334959) with tilt (7.696988e-15 1.1561551e-13 -3.3964875e-06) triclinic box = (-9.4685016 -8.1999647 -12.334959) to (9.4685016 8.1999647 12.334959) with tilt (7.696988e-15 1.1561551e-13 -3.3973379e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039418 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021353046 estimated relative force accuracy = 6.4304063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.055261313 -1.3016893 4480.8748 4480.9406 -1126.8344 1.2677977e-09 -1.9728705e-08 0.0069519977 -30.017668 4422.2796 4422.3445 -1112.0991 1.2512191e-09 -1.9470718e-08 0.0068610883 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4708717 -8.1999647 -12.334959) to (9.4708717 8.1999647 12.334959) with tilt (7.696988e-15 1.1561551e-13 -3.3973379e-06) triclinic box = (-9.4708717 -8.2020172 -12.334959) to (9.4708717 8.2020172 12.334959) with tilt (7.696988e-15 1.1561551e-13 -3.3973379e-06) triclinic box = (-9.4708717 -8.2020172 -12.338046) to (9.4708717 8.2020172 12.338046) with tilt (7.696988e-15 1.1561551e-13 -3.3973379e-06) triclinic box = (-9.4708717 -8.2020172 -12.338046) to (9.4708717 8.2020172 12.338046) with tilt (7.6989146e-15 1.1561551e-13 -3.3973379e-06) triclinic box = (-9.4708717 -8.2020172 -12.338046) to (9.4708717 8.2020172 12.338046) with tilt (7.6989146e-15 1.1564445e-13 -3.3973379e-06) triclinic box = (-9.4708717 -8.2020172 -12.338046) to (9.4708717 8.2020172 12.338046) with tilt (7.6989146e-15 1.1564445e-13 -3.3981883e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038057 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021368354 estimated relative force accuracy = 6.4350162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.044150012 -1.3017074 3702.9217 3702.9843 -2180.6162 1.3824734e-09 -2.0697301e-08 0.0071122604 -30.018085 3654.4996 3654.5614 -2152.1009 1.3643952e-09 -2.0426648e-08 0.0070192553 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4732418 -8.2020172 -12.338046) to (9.4732418 8.2020172 12.338046) with tilt (7.6989146e-15 1.1564445e-13 -3.3981883e-06) triclinic box = (-9.4732418 -8.2040698 -12.338046) to (9.4732418 8.2040698 12.338046) with tilt (7.6989146e-15 1.1564445e-13 -3.3981883e-06) triclinic box = (-9.4732418 -8.2040698 -12.341134) to (9.4732418 8.2040698 12.341134) with tilt (7.6989146e-15 1.1564445e-13 -3.3981883e-06) triclinic box = (-9.4732418 -8.2040698 -12.341134) to (9.4732418 8.2040698 12.341134) with tilt (7.7008413e-15 1.1564445e-13 -3.3981883e-06) triclinic box = (-9.4732418 -8.2040698 -12.341134) to (9.4732418 8.2040698 12.341134) with tilt (7.7008413e-15 1.1567339e-13 -3.3981883e-06) triclinic box = (-9.4732418 -8.2040698 -12.341134) to (9.4732418 8.2040698 12.341134) with tilt (7.7008413e-15 1.1567339e-13 -3.3990387e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036695 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002138367 estimated relative force accuracy = 6.4396287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.033037308 -1.3017182 2925.8941 2925.9526 -3233.1328 1.4888664e-09 -2.137247e-08 0.0066827119 -30.018336 2887.633 2887.6907 -3190.854 1.4693969e-09 -2.1092988e-08 0.0065953239 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4756119 -8.2040698 -12.341134) to (9.4756119 8.2040698 12.341134) with tilt (7.7008413e-15 1.1567339e-13 -3.3990387e-06) triclinic box = (-9.4756119 -8.2061224 -12.341134) to (9.4756119 8.2061224 12.341134) with tilt (7.7008413e-15 1.1567339e-13 -3.3990387e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7008413e-15 1.1567339e-13 -3.3990387e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7027679e-15 1.1567339e-13 -3.3990387e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7027679e-15 1.1570233e-13 -3.3990387e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7027679e-15 1.1570233e-13 -3.3998891e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035334 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021398995 estimated relative force accuracy = 6.4442437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.021923434 -1.3017218 2149.8136 2149.8697 -4284.4123 1.6383676e-09 -2.1965163e-08 0.006760017 -30.018418 2121.701 2121.7564 -4228.3862 1.6169431e-09 -2.1677931e-08 0.006671618 Loop time of 6.42e-07 on 1 procs for 0 steps with 432 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4779819 -8.2061224 -12.344221) to (9.4779819 8.2061224 12.344221) with tilt (7.7027679e-15 1.1570233e-13 -3.3998891e-06) triclinic box = (-9.4779819 -8.2081749 -12.344221) to (9.4779819 8.2081749 12.344221) with tilt (7.7027679e-15 1.1570233e-13 -3.3998891e-06) triclinic box = (-9.4779819 -8.2081749 -12.347309) to (9.4779819 8.2081749 12.347309) with tilt (7.7027679e-15 1.1570233e-13 -3.3998891e-06) triclinic box = (-9.4779819 -8.2081749 -12.347309) to (9.4779819 8.2081749 12.347309) with tilt (7.7046946e-15 1.1570233e-13 -3.3998891e-06) triclinic box = (-9.4779819 -8.2081749 -12.347309) to (9.4779819 8.2081749 12.347309) with tilt (7.7046946e-15 1.1573127e-13 -3.3998891e-06) triclinic box = (-9.4779819 -8.2081749 -12.347309) to (9.4779819 8.2081749 12.347309) with tilt (7.7046946e-15 1.1573127e-13 -3.4007395e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033973 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021414328 estimated relative force accuracy = 6.4488614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.010808336 -1.3017183 1374.63 1374.6831 -5334.4504 1.6669636e-09 -2.2744156e-08 0.0067149597 -30.018338 1356.6543 1356.7067 -5264.6932 1.6451652e-09 -2.2446737e-08 0.00662715 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.480352 -8.2081749 -12.347309) to (9.480352 8.2081749 12.347309) with tilt (7.7046946e-15 1.1573127e-13 -3.4007395e-06) triclinic box = (-9.480352 -8.2102275 -12.347309) to (9.480352 8.2102275 12.347309) with tilt (7.7046946e-15 1.1573127e-13 -3.4007395e-06) triclinic box = (-9.480352 -8.2102275 -12.350397) to (9.480352 8.2102275 12.350397) with tilt (7.7046946e-15 1.1573127e-13 -3.4007395e-06) triclinic box = (-9.480352 -8.2102275 -12.350397) to (9.480352 8.2102275 12.350397) with tilt (7.7066212e-15 1.1573127e-13 -3.4007395e-06) triclinic box = (-9.480352 -8.2102275 -12.350397) to (9.480352 8.2102275 12.350397) with tilt (7.7066212e-15 1.1576021e-13 -3.4007395e-06) triclinic box = (-9.480352 -8.2102275 -12.350397) to (9.480352 8.2102275 12.350397) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032612 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002142967 estimated relative force accuracy = 6.4534815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.00036038394 -1.3017075 600.40013 600.44889 -6383.2326 1.7113848e-09 -2.3256215e-08 0.0062554256 -30.018088 592.54885 592.59698 -6299.7607 1.6890055e-09 -2.2952099e-08 0.0061736251 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 atoms 604.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4827221 -8.2102275 -12.350397) to (9.4827221 8.2102275 12.350397) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4827221 -8.21228 -12.350397) to (9.4827221 8.21228 12.350397) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4827221 -8.21228 -12.353484) to (9.4827221 8.21228 12.353484) with tilt (7.7066212e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4827221 -8.21228 -12.353484) to (9.4827221 8.21228 12.353484) with tilt (7.7085479e-15 1.1576021e-13 -3.4015899e-06) triclinic box = (-9.4827221 -8.21228 -12.353484) to (9.4827221 8.21228 12.353484) with tilt (7.7085479e-15 1.1578915e-13 -3.4015899e-06) triclinic box = (-9.4827221 -8.21228 -12.353484) to (9.4827221 8.21228 12.353484) with tilt (7.7085479e-15 1.1578915e-13 -3.4024403e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031251 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021445021 estimated relative force accuracy = 6.4581043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.011477611 -1.3016894 -172.90479 -172.85814 -7430.7973 1.755595e-09 -2.3683131e-08 0.006344009 -30.017671 -170.64376 -170.59772 -7333.6267 1.7326376e-09 -2.3373433e-08 0.0062610501 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4850922 -8.21228 -12.353484) to (9.4850922 8.21228 12.353484) with tilt (7.7085479e-15 1.1578915e-13 -3.4024403e-06) triclinic box = (-9.4850922 -8.2143326 -12.353484) to (9.4850922 8.2143326 12.353484) with tilt (7.7085479e-15 1.1578915e-13 -3.4024403e-06) triclinic box = (-9.4850922 -8.2143326 -12.356572) to (9.4850922 8.2143326 12.356572) with tilt (7.7085479e-15 1.1578915e-13 -3.4024403e-06) triclinic box = (-9.4850922 -8.2143326 -12.356572) to (9.4850922 8.2143326 12.356572) with tilt (7.7104746e-15 1.1578915e-13 -3.4024403e-06) triclinic box = (-9.4850922 -8.2143326 -12.356572) to (9.4850922 8.2143326 12.356572) with tilt (7.7104746e-15 1.1581809e-13 -3.4024403e-06) triclinic box = (-9.4850922 -8.2143326 -12.356572) to (9.4850922 8.2143326 12.356572) with tilt (7.7104746e-15 1.1581809e-13 -3.4032907e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029891 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002146038 estimated relative force accuracy = 6.4627296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.022596114 -1.3016643 -945.31448 -945.2711 -8477.1296 1.8337946e-09 -2.4704295e-08 0.006854112 -30.017093 -932.95285 -932.91004 -8366.2764 1.8098146e-09 -2.4381243e-08 0.0067644826 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4874623 -8.2143326 -12.356572) to (9.4874623 8.2143326 12.356572) with tilt (7.7104746e-15 1.1581809e-13 -3.4032907e-06) triclinic box = (-9.4874623 -8.2163851 -12.356572) to (9.4874623 8.2163851 12.356572) with tilt (7.7104746e-15 1.1581809e-13 -3.4032907e-06) triclinic box = (-9.4874623 -8.2163851 -12.359659) to (9.4874623 8.2163851 12.359659) with tilt (7.7104746e-15 1.1581809e-13 -3.4032907e-06) triclinic box = (-9.4874623 -8.2163851 -12.359659) to (9.4874623 8.2163851 12.359659) with tilt (7.7124012e-15 1.1581809e-13 -3.4032907e-06) triclinic box = (-9.4874623 -8.2163851 -12.359659) to (9.4874623 8.2163851 12.359659) with tilt (7.7124012e-15 1.1584703e-13 -3.4032907e-06) triclinic box = (-9.4874623 -8.2163851 -12.359659) to (9.4874623 8.2163851 12.359659) with tilt (7.7124012e-15 1.1584703e-13 -3.4041411e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702853 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021475747 estimated relative force accuracy = 6.4673575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.03371566 -1.3016318 -1716.7879 -1716.7479 -9522.1835 1.983254e-09 -2.5987956e-08 0.0063514582 -30.016343 -1694.3379 -1694.2984 -9397.6644 1.9573195e-09 -2.5648118e-08 0.0062684018 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4898324 -8.2163851 -12.359659) to (9.4898324 8.2163851 12.359659) with tilt (7.7124012e-15 1.1584703e-13 -3.4041411e-06) triclinic box = (-9.4898324 -8.2184377 -12.359659) to (9.4898324 8.2184377 12.359659) with tilt (7.7124012e-15 1.1584703e-13 -3.4041411e-06) triclinic box = (-9.4898324 -8.2184377 -12.362747) to (9.4898324 8.2184377 12.362747) with tilt (7.7124012e-15 1.1584703e-13 -3.4041411e-06) triclinic box = (-9.4898324 -8.2184377 -12.362747) to (9.4898324 8.2184377 12.362747) with tilt (7.7143279e-15 1.1584703e-13 -3.4041411e-06) triclinic box = (-9.4898324 -8.2184377 -12.362747) to (9.4898324 8.2184377 12.362747) with tilt (7.7143279e-15 1.1587597e-13 -3.4041411e-06) triclinic box = (-9.4898324 -8.2184377 -12.362747) to (9.4898324 8.2184377 12.362747) with tilt (7.7143279e-15 1.1587597e-13 -3.4049915e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027169 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021491123 estimated relative force accuracy = 6.4719879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.044836617 -1.3015921 -2487.3168 -2487.2787 -10566.054 2.1038738e-09 -2.7136552e-08 0.0068539795 -30.015427 -2454.7908 -2454.7532 -10427.884 2.076362e-09 -2.6781694e-08 0.0067643518 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4922025 -8.2184377 -12.362747) to (9.4922025 8.2184377 12.362747) with tilt (7.7143279e-15 1.1587597e-13 -3.4049915e-06) triclinic box = (-9.4922025 -8.2204903 -12.362747) to (9.4922025 8.2204903 12.362747) with tilt (7.7143279e-15 1.1587597e-13 -3.4049915e-06) triclinic box = (-9.4922025 -8.2204903 -12.365835) to (9.4922025 8.2204903 12.365835) with tilt (7.7143279e-15 1.1587597e-13 -3.4049915e-06) triclinic box = (-9.4922025 -8.2204903 -12.365835) to (9.4922025 8.2204903 12.365835) with tilt (7.7162545e-15 1.1587597e-13 -3.4049915e-06) triclinic box = (-9.4922025 -8.2204903 -12.365835) to (9.4922025 8.2204903 12.365835) with tilt (7.7162545e-15 1.1590491e-13 -3.4049915e-06) triclinic box = (-9.4922025 -8.2204903 -12.365835) to (9.4922025 8.2204903 12.365835) with tilt (7.7162545e-15 1.1590491e-13 -3.4058419e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025809 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021506508 estimated relative force accuracy = 6.4766209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.055958744 -1.3015453 -3256.9689 -3256.9346 -11608.688 2.2297804e-09 -2.76453e-08 0.0065271349 -30.014349 -3214.3783 -3214.3446 -11456.884 2.2006222e-09 -2.728379e-08 0.0064417813 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4945726 -8.2204903 -12.365835) to (9.4945726 8.2204903 12.365835) with tilt (7.7162545e-15 1.1590491e-13 -3.4058419e-06) triclinic box = (-9.4945726 -8.2225428 -12.365835) to (9.4945726 8.2225428 12.365835) with tilt (7.7162545e-15 1.1590491e-13 -3.4058419e-06) triclinic box = (-9.4945726 -8.2225428 -12.368922) to (9.4945726 8.2225428 12.368922) with tilt (7.7162545e-15 1.1590491e-13 -3.4058419e-06) triclinic box = (-9.4945726 -8.2225428 -12.368922) to (9.4945726 8.2225428 12.368922) with tilt (7.7181812e-15 1.1590491e-13 -3.4058419e-06) triclinic box = (-9.4945726 -8.2225428 -12.368922) to (9.4945726 8.2225428 12.368922) with tilt (7.7181812e-15 1.1593385e-13 -3.4058419e-06) triclinic box = (-9.4945726 -8.2225428 -12.368922) to (9.4945726 8.2225428 12.368922) with tilt (7.7181812e-15 1.1593385e-13 -3.4066923e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024448 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021521901 estimated relative force accuracy = 6.4812565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.067082 -1.3014912 -4025.6961 -4025.6645 -12650.064 2.3979035e-09 -2.8399242e-08 0.0065465728 -30.0131 -3973.0531 -3973.0219 -12484.642 2.3665467e-09 -2.8027873e-08 0.006460965 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4969427 -8.2225428 -12.368922) to (9.4969427 8.2225428 12.368922) with tilt (7.7181812e-15 1.1593385e-13 -3.4066923e-06) triclinic box = (-9.4969427 -8.2245954 -12.368922) to (9.4969427 8.2245954 12.368922) with tilt (7.7181812e-15 1.1593385e-13 -3.4066923e-06) triclinic box = (-9.4969427 -8.2245954 -12.37201) to (9.4969427 8.2245954 12.37201) with tilt (7.7181812e-15 1.1593385e-13 -3.4066923e-06) triclinic box = (-9.4969427 -8.2245954 -12.37201) to (9.4969427 8.2245954 12.37201) with tilt (7.7201078e-15 1.1593385e-13 -3.4066923e-06) triclinic box = (-9.4969427 -8.2245954 -12.37201) to (9.4969427 8.2245954 12.37201) with tilt (7.7201078e-15 1.1596279e-13 -3.4066923e-06) triclinic box = (-9.4969427 -8.2245954 -12.37201) to (9.4969427 8.2245954 12.37201) with tilt (7.7201078e-15 1.1596279e-13 -3.4075427e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023088 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021537302 estimated relative force accuracy = 6.4858947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.078206465 -1.30143 -4793.4917 -4793.4634 -13690.252 2.5690676e-09 -2.8974187e-08 0.0063571456 -30.011689 -4730.8085 -4730.7806 -13511.228 2.5354726e-09 -2.8595299e-08 0.0062740149 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4993127 -8.2245954 -12.37201) to (9.4993127 8.2245954 12.37201) with tilt (7.7201078e-15 1.1596279e-13 -3.4075427e-06) triclinic box = (-9.4993127 -8.2266479 -12.37201) to (9.4993127 8.2266479 12.37201) with tilt (7.7201078e-15 1.1596279e-13 -3.4075427e-06) triclinic box = (-9.4993127 -8.2266479 -12.375097) to (9.4993127 8.2266479 12.375097) with tilt (7.7201078e-15 1.1596279e-13 -3.4075427e-06) triclinic box = (-9.4993127 -8.2266479 -12.375097) to (9.4993127 8.2266479 12.375097) with tilt (7.7220345e-15 1.1596279e-13 -3.4075427e-06) triclinic box = (-9.4993127 -8.2266479 -12.375097) to (9.4993127 8.2266479 12.375097) with tilt (7.7220345e-15 1.1599173e-13 -3.4075427e-06) triclinic box = (-9.4993127 -8.2266479 -12.375097) to (9.4993127 8.2266479 12.375097) with tilt (7.7220345e-15 1.1599173e-13 -3.408393e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021728 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021552713 estimated relative force accuracy = 6.4905354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.089332213 -1.3013614 -5560.3696 -5560.3443 -14729.208 2.6720237e-09 -2.9539265e-08 0.0061825993 -30.010107 -5487.6581 -5487.6332 -14536.598 2.6370823e-09 -2.9152988e-08 0.0061017511 Loop time of 1.143e-06 on 1 procs for 0 steps with 432 atoms 350.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.143e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5016828 -8.2266479 -12.375097) to (9.5016828 8.2266479 12.375097) with tilt (7.7220345e-15 1.1599173e-13 -3.408393e-06) triclinic box = (-9.5016828 -8.2287005 -12.375097) to (9.5016828 8.2287005 12.375097) with tilt (7.7220345e-15 1.1599173e-13 -3.408393e-06) triclinic box = (-9.5016828 -8.2287005 -12.378185) to (9.5016828 8.2287005 12.378185) with tilt (7.7220345e-15 1.1599173e-13 -3.408393e-06) triclinic box = (-9.5016828 -8.2287005 -12.378185) to (9.5016828 8.2287005 12.378185) with tilt (7.7239611e-15 1.1599173e-13 -3.408393e-06) triclinic box = (-9.5016828 -8.2287005 -12.378185) to (9.5016828 8.2287005 12.378185) with tilt (7.7239611e-15 1.1602067e-13 -3.408393e-06) triclinic box = (-9.5016828 -8.2287005 -12.378185) to (9.5016828 8.2287005 12.378185) with tilt (7.7239611e-15 1.1602067e-13 -3.4092434e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020368 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021568131 estimated relative force accuracy = 6.4951787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.10045908 -1.3012859 -6326.3889 -6326.366 -15766.936 2.8443723e-09 -3.0072804e-08 0.0065195324 -30.008365 -6243.6604 -6243.6378 -15560.756 2.8071772e-09 -2.967955e-08 0.0064342782 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5040529 -8.2287005 -12.378185) to (9.5040529 8.2287005 12.378185) with tilt (7.7239611e-15 1.1602067e-13 -3.4092434e-06) triclinic box = (-9.5040529 -8.230753 -12.378185) to (9.5040529 8.230753 12.378185) with tilt (7.7239611e-15 1.1602067e-13 -3.4092434e-06) triclinic box = (-9.5040529 -8.230753 -12.381273) to (9.5040529 8.230753 12.381273) with tilt (7.7239611e-15 1.1602067e-13 -3.4092434e-06) triclinic box = (-9.5040529 -8.230753 -12.381273) to (9.5040529 8.230753 12.381273) with tilt (7.7258878e-15 1.1602067e-13 -3.4092434e-06) triclinic box = (-9.5040529 -8.230753 -12.381273) to (9.5040529 8.230753 12.381273) with tilt (7.7258878e-15 1.1604961e-13 -3.4092434e-06) triclinic box = (-9.5040529 -8.230753 -12.381273) to (9.5040529 8.230753 12.381273) with tilt (7.7258878e-15 1.1604961e-13 -3.4100938e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019008 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021583558 estimated relative force accuracy = 6.4998245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.11158713 -1.3012028 -7091.4355 -7091.4154 -16803.428 2.9796402e-09 -3.0785386e-08 0.0061033449 -30.00645 -6998.7027 -6998.6829 -16583.694 2.9406762e-09 -3.0382813e-08 0.0060235331 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.506423 -8.230753 -12.381273) to (9.506423 8.230753 12.381273) with tilt (7.7258878e-15 1.1604961e-13 -3.4100938e-06) triclinic box = (-9.506423 -8.2328056 -12.381273) to (9.506423 8.2328056 12.381273) with tilt (7.7258878e-15 1.1604961e-13 -3.4100938e-06) triclinic box = (-9.506423 -8.2328056 -12.38436) to (9.506423 8.2328056 12.38436) with tilt (7.7258878e-15 1.1604961e-13 -3.4100938e-06) triclinic box = (-9.506423 -8.2328056 -12.38436) to (9.506423 8.2328056 12.38436) with tilt (7.7278145e-15 1.1604961e-13 -3.4100938e-06) triclinic box = (-9.506423 -8.2328056 -12.38436) to (9.506423 8.2328056 12.38436) with tilt (7.7278145e-15 1.1607855e-13 -3.4100938e-06) triclinic box = (-9.506423 -8.2328056 -12.38436) to (9.506423 8.2328056 12.38436) with tilt (7.7278145e-15 1.1607855e-13 -3.4109442e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017648 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021598994 estimated relative force accuracy = 6.5044729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.12271631 -1.3011129 -7855.619 -7855.6021 -17838.781 2.9841457e-09 -3.1287799e-08 0.0063602179 -30.004377 -7752.8931 -7752.8765 -17605.508 2.9451228e-09 -3.0878657e-08 0.006277047 Loop time of 5.52e-07 on 1 procs for 0 steps with 432 atoms 181.2% 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 | | 5.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5087931 -8.2328056 -12.38436) to (9.5087931 8.2328056 12.38436) with tilt (7.7278145e-15 1.1607855e-13 -3.4109442e-06) triclinic box = (-9.5087931 -8.2348582 -12.38436) to (9.5087931 8.2348582 12.38436) with tilt (7.7278145e-15 1.1607855e-13 -3.4109442e-06) triclinic box = (-9.5087931 -8.2348582 -12.387448) to (9.5087931 8.2348582 12.387448) with tilt (7.7278145e-15 1.1607855e-13 -3.4109442e-06) triclinic box = (-9.5087931 -8.2348582 -12.387448) to (9.5087931 8.2348582 12.387448) with tilt (7.7297411e-15 1.1607855e-13 -3.4109442e-06) triclinic box = (-9.5087931 -8.2348582 -12.387448) to (9.5087931 8.2348582 12.387448) with tilt (7.7297411e-15 1.1610749e-13 -3.4109442e-06) triclinic box = (-9.5087931 -8.2348582 -12.387448) to (9.5087931 8.2348582 12.387448) with tilt (7.7297411e-15 1.1610749e-13 -3.4117946e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016288 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021614438 estimated relative force accuracy = 6.5091239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.13384668 -1.3010157 -8618.8903 -8618.8773 -18872.873 3.010735e-09 -3.19159e-08 0.0064110318 -30.002134 -8506.1833 -8506.1705 -18626.077 2.9713645e-09 -3.1498545e-08 0.0063271964 Loop time of 5.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5111632 -8.2348582 -12.387448) to (9.5111632 8.2348582 12.387448) with tilt (7.7297411e-15 1.1610749e-13 -3.4117946e-06) triclinic box = (-9.5111632 -8.2369107 -12.387448) to (9.5111632 8.2369107 12.387448) with tilt (7.7297411e-15 1.1610749e-13 -3.4117946e-06) triclinic box = (-9.5111632 -8.2369107 -12.390535) to (9.5111632 8.2369107 12.390535) with tilt (7.7297411e-15 1.1610749e-13 -3.4117946e-06) triclinic box = (-9.5111632 -8.2369107 -12.390535) to (9.5111632 8.2369107 12.390535) with tilt (7.7316678e-15 1.1610749e-13 -3.4117946e-06) triclinic box = (-9.5111632 -8.2369107 -12.390535) to (9.5111632 8.2369107 12.390535) with tilt (7.7316678e-15 1.1613643e-13 -3.4117946e-06) triclinic box = (-9.5111632 -8.2369107 -12.390535) to (9.5111632 8.2369107 12.390535) with tilt (7.7316678e-15 1.1613643e-13 -3.412645e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014928 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021629891 estimated relative force accuracy = 6.5137775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.14497831 -1.3009109 -9381.2284 -9381.2177 -19905.715 3.0534109e-09 -3.245918e-08 0.0063643046 -29.999719 -9258.5526 -9258.542 -19645.414 3.0134823e-09 -3.203472e-08 0.0062810803 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5135333 -8.2369107 -12.390535) to (9.5135333 8.2369107 12.390535) with tilt (7.7316678e-15 1.1613643e-13 -3.412645e-06) triclinic box = (-9.5135333 -8.2389633 -12.390535) to (9.5135333 8.2389633 12.390535) with tilt (7.7316678e-15 1.1613643e-13 -3.412645e-06) triclinic box = (-9.5135333 -8.2389633 -12.393623) to (9.5135333 8.2389633 12.393623) with tilt (7.7316678e-15 1.1613643e-13 -3.412645e-06) triclinic box = (-9.5135333 -8.2389633 -12.393623) to (9.5135333 8.2389633 12.393623) with tilt (7.7335944e-15 1.1613643e-13 -3.412645e-06) triclinic box = (-9.5135333 -8.2389633 -12.393623) to (9.5135333 8.2389633 12.393623) with tilt (7.7335944e-15 1.1616537e-13 -3.412645e-06) triclinic box = (-9.5135333 -8.2389633 -12.393623) to (9.5135333 8.2389633 12.393623) with tilt (7.7335944e-15 1.1616537e-13 -3.4134954e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013568 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021645353 estimated relative force accuracy = 6.5184336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.15611123 -1.3007992 -10142.7 -10142.692 -20937.378 3.0629245e-09 -3.3047441e-08 0.0051445036 -29.997143 -10010.067 -10010.059 -20663.585 3.0228715e-09 -3.2615289e-08 0.0050772303 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5159034 -8.2389633 -12.393623) to (9.5159034 8.2389633 12.393623) with tilt (7.7335944e-15 1.1616537e-13 -3.4134954e-06) triclinic box = (-9.5159034 -8.2410158 -12.393623) to (9.5159034 8.2410158 12.393623) with tilt (7.7335944e-15 1.1616537e-13 -3.4134954e-06) triclinic box = (-9.5159034 -8.2410158 -12.396711) to (9.5159034 8.2410158 12.396711) with tilt (7.7335944e-15 1.1616537e-13 -3.4134954e-06) triclinic box = (-9.5159034 -8.2410158 -12.396711) to (9.5159034 8.2410158 12.396711) with tilt (7.7355211e-15 1.1616537e-13 -3.4134954e-06) triclinic box = (-9.5159034 -8.2410158 -12.396711) to (9.5159034 8.2410158 12.396711) with tilt (7.7355211e-15 1.1619431e-13 -3.4134954e-06) triclinic box = (-9.5159034 -8.2410158 -12.396711) to (9.5159034 8.2410158 12.396711) with tilt (7.7355211e-15 1.1619431e-13 -3.4143458e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012209 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021660822 estimated relative force accuracy = 6.5230923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.16724499 -1.3006804 -10903.267 -10903.262 -21967.86 3.1347768e-09 -3.4241125e-08 0.006669875 -29.994404 -10760.688 -10760.683 -21680.593 3.0937842e-09 -3.3793363e-08 0.0065826548 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5182734 -8.2410158 -12.396711) to (9.5182734 8.2410158 12.396711) with tilt (7.7355211e-15 1.1619431e-13 -3.4143458e-06) triclinic box = (-9.5182734 -8.2430684 -12.396711) to (9.5182734 8.2430684 12.396711) with tilt (7.7355211e-15 1.1619431e-13 -3.4143458e-06) triclinic box = (-9.5182734 -8.2430684 -12.399798) to (9.5182734 8.2430684 12.399798) with tilt (7.7355211e-15 1.1619431e-13 -3.4143458e-06) triclinic box = (-9.5182734 -8.2430684 -12.399798) to (9.5182734 8.2430684 12.399798) with tilt (7.7374477e-15 1.1619431e-13 -3.4143458e-06) triclinic box = (-9.5182734 -8.2430684 -12.399798) to (9.5182734 8.2430684 12.399798) with tilt (7.7374477e-15 1.1622325e-13 -3.4143458e-06) triclinic box = (-9.5182734 -8.2430684 -12.399798) to (9.5182734 8.2430684 12.399798) with tilt (7.7374477e-15 1.1622325e-13 -3.4151962e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010849 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021676301 estimated relative force accuracy = 6.5277536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.17838008 -1.3005543 -11662.921 -11662.92 -22997.125 3.2378171e-09 -3.4873403e-08 0.0065518133 -29.991495 -11510.408 -11510.407 -22696.398 3.1954771e-09 -3.4417373e-08 0.006466137 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5206435 -8.2430684 -12.399798) to (9.5206435 8.2430684 12.399798) with tilt (7.7374477e-15 1.1622325e-13 -3.4151962e-06) triclinic box = (-9.5206435 -8.2451209 -12.399798) to (9.5206435 8.2451209 12.399798) with tilt (7.7374477e-15 1.1622325e-13 -3.4151962e-06) triclinic box = (-9.5206435 -8.2451209 -12.402886) to (9.5206435 8.2451209 12.402886) with tilt (7.7374477e-15 1.1622325e-13 -3.4151962e-06) triclinic box = (-9.5206435 -8.2451209 -12.402886) to (9.5206435 8.2451209 12.402886) with tilt (7.7393744e-15 1.1622325e-13 -3.4151962e-06) triclinic box = (-9.5206435 -8.2451209 -12.402886) to (9.5206435 8.2451209 12.402886) with tilt (7.7393744e-15 1.1625219e-13 -3.4151962e-06) triclinic box = (-9.5206435 -8.2451209 -12.402886) to (9.5206435 8.2451209 12.402886) with tilt (7.7393744e-15 1.1625219e-13 -3.4160466e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2700949 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021691788 estimated relative force accuracy = 6.5324175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.18951636 -1.300421 -12421.704 -12421.705 -24025.177 3.3371425e-09 -3.5615286e-08 0.0066935068 -29.988422 -12259.268 -12259.269 -23711.006 3.2935036e-09 -3.5149555e-08 0.0066059776 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5230136 -8.2451209 -12.402886) to (9.5230136 8.2451209 12.402886) with tilt (7.7393744e-15 1.1625219e-13 -3.4160466e-06) triclinic box = (-9.5230136 -8.2471735 -12.402886) to (9.5230136 8.2471735 12.402886) with tilt (7.7393744e-15 1.1625219e-13 -3.4160466e-06) triclinic box = (-9.5230136 -8.2471735 -12.405973) to (9.5230136 8.2471735 12.405973) with tilt (7.7393744e-15 1.1625219e-13 -3.4160466e-06) triclinic box = (-9.5230136 -8.2471735 -12.405973) to (9.5230136 8.2471735 12.405973) with tilt (7.741301e-15 1.1625219e-13 -3.4160466e-06) triclinic box = (-9.5230136 -8.2471735 -12.405973) to (9.5230136 8.2471735 12.405973) with tilt (7.741301e-15 1.1628113e-13 -3.4160466e-06) triclinic box = (-9.5230136 -8.2471735 -12.405973) to (9.5230136 8.2471735 12.405973) with tilt (7.741301e-15 1.1628113e-13 -3.416897e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2700813 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021707283 estimated relative force accuracy = 6.5370839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.20065381 -1.3002803 -13179.554 -13179.558 -25051.995 3.4211356e-09 -3.6555948e-08 0.0059696926 -29.985176 -13007.209 -13007.212 -24724.397 3.3763983e-09 -3.6077916e-08 0.0058916285 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5253837 -8.2471735 -12.405973) to (9.5253837 8.2471735 12.405973) with tilt (7.741301e-15 1.1628113e-13 -3.416897e-06) triclinic box = (-9.5253837 -8.2492261 -12.405973) to (9.5253837 8.2492261 12.405973) with tilt (7.741301e-15 1.1628113e-13 -3.416897e-06) triclinic box = (-9.5253837 -8.2492261 -12.409061) to (9.5253837 8.2492261 12.409061) with tilt (7.741301e-15 1.1628113e-13 -3.416897e-06) triclinic box = (-9.5253837 -8.2492261 -12.409061) to (9.5253837 8.2492261 12.409061) with tilt (7.7432277e-15 1.1628113e-13 -3.416897e-06) triclinic box = (-9.5253837 -8.2492261 -12.409061) to (9.5253837 8.2492261 12.409061) with tilt (7.7432277e-15 1.1631007e-13 -3.416897e-06) triclinic box = (-9.5253837 -8.2492261 -12.409061) to (9.5253837 8.2492261 12.409061) with tilt (7.7432277e-15 1.1631007e-13 -3.4177474e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27006771 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021722787 estimated relative force accuracy = 6.5417529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.21179224 -1.3001328 -13936.544 -13936.551 -26077.689 3.4902413e-09 -3.7482481e-08 0.0065979488 -29.981775 -13754.3 -13754.307 -25736.678 3.4446003e-09 -3.6992332e-08 0.0065116692 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5277538 -8.2492261 -12.409061) to (9.5277538 8.2492261 12.409061) with tilt (7.7432277e-15 1.1631007e-13 -3.4177474e-06) triclinic box = (-9.5277538 -8.2512786 -12.409061) to (9.5277538 8.2512786 12.409061) with tilt (7.7432277e-15 1.1631007e-13 -3.4177474e-06) triclinic box = (-9.5277538 -8.2512786 -12.412149) to (9.5277538 8.2512786 12.412149) with tilt (7.7432277e-15 1.1631007e-13 -3.4177474e-06) triclinic box = (-9.5277538 -8.2512786 -12.412149) to (9.5277538 8.2512786 12.412149) with tilt (7.7451544e-15 1.1631007e-13 -3.4177474e-06) triclinic box = (-9.5277538 -8.2512786 -12.412149) to (9.5277538 8.2512786 12.412149) with tilt (7.7451544e-15 1.1633901e-13 -3.4177474e-06) triclinic box = (-9.5277538 -8.2512786 -12.412149) to (9.5277538 8.2512786 12.412149) with tilt (7.7451544e-15 1.1633901e-13 -3.4185978e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27005412 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000217383 estimated relative force accuracy = 6.5464245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 249 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0.22293188 -1.2999779 -14692.634 -14692.643 -27102.174 3.5909422e-09 -3.8285655e-08 0.0064406388 -29.978203 -14500.502 -14500.511 -26747.766 3.5439845e-09 -3.7785003e-08 0.0063564162 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 5.0237596766322720754 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-9.4756119 -8.2512786 -12.412149) to (9.4756119 8.2512786 12.412149) with tilt (7.7451544e-15 1.1633901e-13 -3.4185978e-06) triclinic box = (-9.4756119 -8.2061224 -12.412149) to (9.4756119 8.2061224 12.412149) with tilt (7.7451544e-15 1.1633901e-13 -3.4185978e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7451544e-15 1.1633901e-13 -3.4185978e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7027679e-15 1.1633901e-13 -3.4185978e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7027679e-15 1.1570233e-13 -3.4185978e-06) triclinic box = (-9.4756119 -8.2061224 -12.344221) to (9.4756119 8.2061224 12.344221) with tilt (7.7027679e-15 1.1570233e-13 -3.3998891e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035334 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021398995 estimated relative force accuracy = 6.4442437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 249 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 249 0 -1.3017218 2149.8136 2149.8697 -4284.4123 3.9434929e-09 -3.905813e-08 0.0067600117 -30.018418 2121.701 2121.7564 -4228.3862 3.8919249e-09 -3.8547378e-08 0.0066716128 259 0 -1.3017518 -0.0045269416 -0.0049961496 0.0029214113 -1.7450653e-08 -2.8450509e-08 0.0030453362 -30.01911 -0.004467744 -0.0049308163 0.0028832088 -1.7222455e-08 -2.8078469e-08 0.0030055131 Loop time of 0.0861711 on 1 procs for 10 steps with 432 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -30.0184181905308 -30.0191104293713 -30.0191104293713 Force two-norm initial, final = 580.64594 0.00084239193 Force max component initial, final = 473.53216 0.00055206548 Final line search alpha, max atom move = 0.10252861 5.6602508e-05 Iterations, force evaluations = 10 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042503 | 0.042503 | 0.042503 | 0.0 | 49.32 Bond | 0.0093673 | 0.0093673 | 0.0093673 | 0.0 | 10.87 Kspace | 0.013449 | 0.013449 | 0.013449 | 0.0 | 15.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027433 | 0.00027433 | 0.00027433 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1045e-05 | 3.1045e-05 | 3.1045e-05 | 0.0 | 0.04 Other | | 0.02055 | | | 23.84 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033868 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002142149 estimated relative force accuracy = 6.4510182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 259 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 259 0.068257055 -1.3017518 0.000998023 0.00053040013 0.0021950122 -1.7368333e-08 -2.8562296e-08 0.0030453215 -30.01911 0.00098497211 0.00052346423 0.0021663086 -1.7141212e-08 -2.8188794e-08 0.0030054986 304 0.00036904328 -1.3017927 559.85601 559.86574 -5941.2995 -2.2065227e-08 -1.1440522e-08 0.0056464837 -30.020054 552.53492 552.54452 -5863.6067 -2.1776686e-08 -1.1290917e-08 0.0055726462 Loop time of 0.203884 on 1 procs for 45 steps with 432 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 = -30.0191103295015 -30.0200533072631 -30.0200535552876 Force two-norm initial, final = 26.701932 0.13497691 Force max component initial, final = 1.5740451 0.0085103402 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13333 | 0.13333 | 0.13333 | 0.0 | 65.40 Bond | 0.026555 | 0.026555 | 0.026555 | 0.0 | 13.02 Kspace | 0.042585 | 0.042585 | 0.042585 | 0.0 | 20.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009118 | 0.0009118 | 0.0009118 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004988 | | | 0.24 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-9.4330656 -8.210328 -12.334969) to (9.4330656 8.210328 12.334969) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4330656 -8.1692764 -12.334969) to (9.4330656 8.1692764 12.334969) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4330656 -8.1692764 -12.273294) to (9.4330656 8.1692764 12.273294) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4330656 -8.1692764 -12.273294) to (9.4330656 8.1692764 12.273294) with tilt (2.0764259e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4330656 -8.1692764 -12.273294) to (9.4330656 8.1692764 12.273294) with tilt (2.0764259e-13 -3.3698213e-14 -3.3532936e-06) triclinic box = (-9.4330656 -8.1692764 -12.273294) to (9.4330656 8.1692764 12.273294) with tilt (2.0764259e-13 -3.3698213e-14 -3.3365271e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270611 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021116395 estimated relative force accuracy = 6.3591396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.22151525 -1.3007264 16212.722 16212.799 15323.567 -2.2035999e-08 -1.1085192e-08 0.0062205946 -29.995464 16000.713 16000.789 15123.185 -2.174784e-08 -1.0940234e-08 0.0061392495 Loop time of 1.132e-06 on 1 procs for 0 steps with 432 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4354357 -8.1692764 -12.273294) to (9.4354357 8.1692764 12.273294) with tilt (2.0764259e-13 -3.3698213e-14 -3.3365271e-06) triclinic box = (-9.4354357 -8.171329 -12.273294) to (9.4354357 8.171329 12.273294) with tilt (2.0764259e-13 -3.3698213e-14 -3.3365271e-06) triclinic box = (-9.4354357 -8.171329 -12.276378) to (9.4354357 8.171329 12.276378) with tilt (2.0764259e-13 -3.3698213e-14 -3.3365271e-06) triclinic box = (-9.4354357 -8.171329 -12.276378) to (9.4354357 8.171329 12.276378) with tilt (2.0769476e-13 -3.3698213e-14 -3.3365271e-06) triclinic box = (-9.4354357 -8.171329 -12.276378) to (9.4354357 8.171329 12.276378) with tilt (2.0769476e-13 -3.370668e-14 -3.3365271e-06) triclinic box = (-9.4354357 -8.171329 -12.276378) to (9.4354357 8.171329 12.276378) with tilt (2.0769476e-13 -3.370668e-14 -3.3373654e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059738 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021131569 estimated relative force accuracy = 6.3637092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.21044697 -1.3007418 15451.708 15451.779 14249.168 -2.1915777e-08 -1.0570646e-08 0.0055182855 -29.995819 15249.65 15249.72 14062.836 -2.1629191e-08 -1.0432416e-08 0.0054461243 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4378059 -8.171329 -12.276378) to (9.4378059 8.171329 12.276378) with tilt (2.0769476e-13 -3.370668e-14 -3.3373654e-06) triclinic box = (-9.4378059 -8.1733815 -12.276378) to (9.4378059 8.1733815 12.276378) with tilt (2.0769476e-13 -3.370668e-14 -3.3373654e-06) triclinic box = (-9.4378059 -8.1733815 -12.279462) to (9.4378059 8.1733815 12.279462) with tilt (2.0769476e-13 -3.370668e-14 -3.3373654e-06) triclinic box = (-9.4378059 -8.1733815 -12.279462) to (9.4378059 8.1733815 12.279462) with tilt (2.0774693e-13 -3.370668e-14 -3.3373654e-06) triclinic box = (-9.4378059 -8.1733815 -12.279462) to (9.4378059 8.1733815 12.279462) with tilt (2.0774693e-13 -3.3715147e-14 -3.3373654e-06) triclinic box = (-9.4378059 -8.1733815 -12.279462) to (9.4378059 8.1733815 12.279462) with tilt (2.0774693e-13 -3.3715147e-14 -3.3382038e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058376 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021146752 estimated relative force accuracy = 6.3682814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.19936619 -1.3008625 14659.369 14659.439 13174.995 -2.1819259e-08 -9.8185207e-09 0.0057779622 -29.998602 14467.673 14467.741 13002.709 -2.1533934e-08 -9.6901266e-09 0.0057024053 Loop time of 8.51e-07 on 1 procs for 0 steps with 432 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.440176 -8.1733815 -12.279462) to (9.440176 8.1733815 12.279462) with tilt (2.0774693e-13 -3.3715147e-14 -3.3382038e-06) triclinic box = (-9.440176 -8.1754341 -12.279462) to (9.440176 8.1754341 12.279462) with tilt (2.0774693e-13 -3.3715147e-14 -3.3382038e-06) triclinic box = (-9.440176 -8.1754341 -12.282546) to (9.440176 8.1754341 12.282546) with tilt (2.0774693e-13 -3.3715147e-14 -3.3382038e-06) triclinic box = (-9.440176 -8.1754341 -12.282546) to (9.440176 8.1754341 12.282546) with tilt (2.077991e-13 -3.3715147e-14 -3.3382038e-06) triclinic box = (-9.440176 -8.1754341 -12.282546) to (9.440176 8.1754341 12.282546) with tilt (2.077991e-13 -3.3723613e-14 -3.3382038e-06) triclinic box = (-9.440176 -8.1754341 -12.282546) to (9.440176 8.1754341 12.282546) with tilt (2.077991e-13 -3.3723613e-14 -3.3390421e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057013 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021161943 estimated relative force accuracy = 6.3728561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.18828401 -1.3009756 13867.999 13868.065 12102.166 -2.1709691e-08 -9.3139563e-09 0.0057379846 -30.001209 13686.651 13686.716 11943.909 -2.1425799e-08 -9.1921602e-09 0.0056629505 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4425461 -8.1754341 -12.282546) to (9.4425461 8.1754341 12.282546) with tilt (2.077991e-13 -3.3723613e-14 -3.3390421e-06) triclinic box = (-9.4425461 -8.1774867 -12.282546) to (9.4425461 8.1774867 12.282546) with tilt (2.077991e-13 -3.3723613e-14 -3.3390421e-06) triclinic box = (-9.4425461 -8.1774867 -12.285629) to (9.4425461 8.1774867 12.285629) with tilt (2.077991e-13 -3.3723613e-14 -3.3390421e-06) triclinic box = (-9.4425461 -8.1774867 -12.285629) to (9.4425461 8.1774867 12.285629) with tilt (2.0785127e-13 -3.3723613e-14 -3.3390421e-06) triclinic box = (-9.4425461 -8.1774867 -12.285629) to (9.4425461 8.1774867 12.285629) with tilt (2.0785127e-13 -3.373208e-14 -3.3390421e-06) triclinic box = (-9.4425461 -8.1774867 -12.285629) to (9.4425461 8.1774867 12.285629) with tilt (2.0785127e-13 -3.373208e-14 -3.3398804e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055651 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021177142 estimated relative force accuracy = 6.3774334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.17720062 -1.3010817 13077.561 13077.624 11030.592 -2.1548528e-08 -8.9729442e-09 0.0063420175 -30.003656 12906.549 12906.611 10886.348 -2.1266744e-08 -8.8556074e-09 0.0062590846 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4449162 -8.1774867 -12.285629) to (9.4449162 8.1774867 12.285629) with tilt (2.0785127e-13 -3.373208e-14 -3.3398804e-06) triclinic box = (-9.4449162 -8.1795393 -12.285629) to (9.4449162 8.1795393 12.285629) with tilt (2.0785127e-13 -3.373208e-14 -3.3398804e-06) triclinic box = (-9.4449162 -8.1795393 -12.288713) to (9.4449162 8.1795393 12.288713) with tilt (2.0785127e-13 -3.373208e-14 -3.3398804e-06) triclinic box = (-9.4449162 -8.1795393 -12.288713) to (9.4449162 8.1795393 12.288713) with tilt (2.0790344e-13 -3.373208e-14 -3.3398804e-06) triclinic box = (-9.4449162 -8.1795393 -12.288713) to (9.4449162 8.1795393 12.288713) with tilt (2.0790344e-13 -3.3740547e-14 -3.3398804e-06) triclinic box = (-9.4449162 -8.1795393 -12.288713) to (9.4449162 8.1795393 12.288713) with tilt (2.0790344e-13 -3.3740547e-14 -3.3407187e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054289 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002119235 estimated relative force accuracy = 6.3820133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.16611562 -1.3011802 12288.139 12288.197 9960.325 -2.1452309e-08 -8.4847127e-09 0.0053265746 -30.005929 12127.45 12127.508 9830.0765 -2.1171783e-08 -8.3737604e-09 0.0052569204 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4472863 -8.1795393 -12.288713) to (9.4472863 8.1795393 12.288713) with tilt (2.0790344e-13 -3.3740547e-14 -3.3407187e-06) triclinic box = (-9.4472863 -8.1815919 -12.288713) to (9.4472863 8.1815919 12.288713) with tilt (2.0790344e-13 -3.3740547e-14 -3.3407187e-06) triclinic box = (-9.4472863 -8.1815919 -12.291797) to (9.4472863 8.1815919 12.291797) with tilt (2.0790344e-13 -3.3740547e-14 -3.3407187e-06) triclinic box = (-9.4472863 -8.1815919 -12.291797) to (9.4472863 8.1815919 12.291797) with tilt (2.0795562e-13 -3.3740547e-14 -3.3407187e-06) triclinic box = (-9.4472863 -8.1815919 -12.291797) to (9.4472863 8.1815919 12.291797) with tilt (2.0795562e-13 -3.3749014e-14 -3.3407187e-06) triclinic box = (-9.4472863 -8.1815919 -12.291797) to (9.4472863 8.1815919 12.291797) with tilt (2.0795562e-13 -3.3749014e-14 -3.341557e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052927 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021207567 estimated relative force accuracy = 6.3865957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.15502944 -1.3012718 11499.631 11499.686 8891.3248 -2.1430097e-08 -8.3208879e-09 0.0057676836 -30.00804 11349.253 11349.308 8775.0553 -2.1149861e-08 -8.2120779e-09 0.0056922611 Loop time of 9.62e-07 on 1 procs for 0 steps with 432 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4496564 -8.1815919 -12.291797) to (9.4496564 8.1815919 12.291797) with tilt (2.0795562e-13 -3.3749014e-14 -3.341557e-06) triclinic box = (-9.4496564 -8.1836445 -12.291797) to (9.4496564 8.1836445 12.291797) with tilt (2.0795562e-13 -3.3749014e-14 -3.341557e-06) triclinic box = (-9.4496564 -8.1836445 -12.294881) to (9.4496564 8.1836445 12.294881) with tilt (2.0795562e-13 -3.3749014e-14 -3.341557e-06) triclinic box = (-9.4496564 -8.1836445 -12.294881) to (9.4496564 8.1836445 12.294881) with tilt (2.0800779e-13 -3.3749014e-14 -3.341557e-06) triclinic box = (-9.4496564 -8.1836445 -12.294881) to (9.4496564 8.1836445 12.294881) with tilt (2.0800779e-13 -3.3757481e-14 -3.341557e-06) triclinic box = (-9.4496564 -8.1836445 -12.294881) to (9.4496564 8.1836445 12.294881) with tilt (2.0800779e-13 -3.3757481e-14 -3.3423954e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051565 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021222792 estimated relative force accuracy = 6.3911806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.14394183 -1.3013561 10712.064 10712.117 7823.6183 -2.1322845e-08 -8.1048236e-09 0.005392273 -30.009984 10571.986 10572.038 7721.3109 -2.1044012e-08 -7.998839e-09 0.0053217597 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4520266 -8.1836445 -12.294881) to (9.4520266 8.1836445 12.294881) with tilt (2.0800779e-13 -3.3757481e-14 -3.3423954e-06) triclinic box = (-9.4520266 -8.185697 -12.294881) to (9.4520266 8.185697 12.294881) with tilt (2.0800779e-13 -3.3757481e-14 -3.3423954e-06) triclinic box = (-9.4520266 -8.185697 -12.297964) to (9.4520266 8.185697 12.297964) with tilt (2.0800779e-13 -3.3757481e-14 -3.3423954e-06) triclinic box = (-9.4520266 -8.185697 -12.297964) to (9.4520266 8.185697 12.297964) with tilt (2.0805996e-13 -3.3757481e-14 -3.3423954e-06) triclinic box = (-9.4520266 -8.185697 -12.297964) to (9.4520266 8.185697 12.297964) with tilt (2.0805996e-13 -3.3765948e-14 -3.3423954e-06) triclinic box = (-9.4520266 -8.185697 -12.297964) to (9.4520266 8.185697 12.297964) with tilt (2.0805996e-13 -3.3765948e-14 -3.3432337e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050203 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021238025 estimated relative force accuracy = 6.3957682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.13285297 -1.301433 9925.4932 9925.5416 6757.1856 -2.1251391e-08 -7.7887179e-09 0.0058344983 -30.011758 9795.7001 9795.748 6668.8237 -2.0973492e-08 -7.6868669e-09 0.0057582021 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4543967 -8.185697 -12.297964) to (9.4543967 8.185697 12.297964) with tilt (2.0805996e-13 -3.3765948e-14 -3.3432337e-06) triclinic box = (-9.4543967 -8.1877496 -12.297964) to (9.4543967 8.1877496 12.297964) with tilt (2.0805996e-13 -3.3765948e-14 -3.3432337e-06) triclinic box = (-9.4543967 -8.1877496 -12.301048) to (9.4543967 8.1877496 12.301048) with tilt (2.0805996e-13 -3.3765948e-14 -3.3432337e-06) triclinic box = (-9.4543967 -8.1877496 -12.301048) to (9.4543967 8.1877496 12.301048) with tilt (2.0811213e-13 -3.3765948e-14 -3.3432337e-06) triclinic box = (-9.4543967 -8.1877496 -12.301048) to (9.4543967 8.1877496 12.301048) with tilt (2.0811213e-13 -3.3774415e-14 -3.3432337e-06) triclinic box = (-9.4543967 -8.1877496 -12.301048) to (9.4543967 8.1877496 12.301048) with tilt (2.0811213e-13 -3.3774415e-14 -3.344072e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048842 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021253267 estimated relative force accuracy = 6.4003582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.12176262 -1.3015028 9139.8394 9139.8849 5692.0202 -2.1212683e-08 -7.6238854e-09 0.0051986332 -30.013367 9020.3201 9020.3651 5617.5872 -2.0935291e-08 -7.5241898e-09 0.0051306521 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4567668 -8.1877496 -12.301048) to (9.4567668 8.1877496 12.301048) with tilt (2.0811213e-13 -3.3774415e-14 -3.344072e-06) triclinic box = (-9.4567668 -8.1898022 -12.301048) to (9.4567668 8.1898022 12.301048) with tilt (2.0811213e-13 -3.3774415e-14 -3.344072e-06) triclinic box = (-9.4567668 -8.1898022 -12.304132) to (9.4567668 8.1898022 12.304132) with tilt (2.0811213e-13 -3.3774415e-14 -3.344072e-06) triclinic box = (-9.4567668 -8.1898022 -12.304132) to (9.4567668 8.1898022 12.304132) with tilt (2.081643e-13 -3.3774415e-14 -3.344072e-06) triclinic box = (-9.4567668 -8.1898022 -12.304132) to (9.4567668 8.1898022 12.304132) with tilt (2.081643e-13 -3.3782882e-14 -3.344072e-06) triclinic box = (-9.4567668 -8.1898022 -12.304132) to (9.4567668 8.1898022 12.304132) with tilt (2.081643e-13 -3.3782882e-14 -3.3449103e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2704748 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021268518 estimated relative force accuracy = 6.4049509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.11067104 -1.3015653 8355.1271 8355.1693 4628.1375 -2.1172158e-08 -7.4524757e-09 0.0057652164 -30.01481 8245.8693 8245.9109 4567.6165 -2.0895295e-08 -7.3550216e-09 0.0056898262 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4591369 -8.1898022 -12.304132) to (9.4591369 8.1898022 12.304132) with tilt (2.081643e-13 -3.3782882e-14 -3.3449103e-06) triclinic box = (-9.4591369 -8.1918548 -12.304132) to (9.4591369 8.1918548 12.304132) with tilt (2.081643e-13 -3.3782882e-14 -3.3449103e-06) triclinic box = (-9.4591369 -8.1918548 -12.307216) to (9.4591369 8.1918548 12.307216) with tilt (2.081643e-13 -3.3782882e-14 -3.3449103e-06) triclinic box = (-9.4591369 -8.1918548 -12.307216) to (9.4591369 8.1918548 12.307216) with tilt (2.0821647e-13 -3.3782882e-14 -3.3449103e-06) triclinic box = (-9.4591369 -8.1918548 -12.307216) to (9.4591369 8.1918548 12.307216) with tilt (2.0821647e-13 -3.3791349e-14 -3.3449103e-06) triclinic box = (-9.4591369 -8.1918548 -12.307216) to (9.4591369 8.1918548 12.307216) with tilt (2.0821647e-13 -3.3791349e-14 -3.3457487e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046118 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021283777 estimated relative force accuracy = 6.4095461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.099578131 -1.3016205 7571.3977 7571.4371 3565.5102 -2.1116543e-08 -6.9816462e-09 0.0057081527 -30.016082 7472.3885 7472.4275 3518.885 -2.0840408e-08 -6.890349e-09 0.0056335087 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.461507 -8.1918548 -12.307216) to (9.461507 8.1918548 12.307216) with tilt (2.0821647e-13 -3.3791349e-14 -3.3457487e-06) triclinic box = (-9.461507 -8.1939074 -12.307216) to (9.461507 8.1939074 12.307216) with tilt (2.0821647e-13 -3.3791349e-14 -3.3457487e-06) triclinic box = (-9.461507 -8.1939074 -12.310299) to (9.461507 8.1939074 12.310299) with tilt (2.0821647e-13 -3.3791349e-14 -3.3457487e-06) triclinic box = (-9.461507 -8.1939074 -12.310299) to (9.461507 8.1939074 12.310299) with tilt (2.0826865e-13 -3.3791349e-14 -3.3457487e-06) triclinic box = (-9.461507 -8.1939074 -12.310299) to (9.461507 8.1939074 12.310299) with tilt (2.0826865e-13 -3.3799815e-14 -3.3457487e-06) triclinic box = (-9.461507 -8.1939074 -12.310299) to (9.461507 8.1939074 12.310299) with tilt (2.0826865e-13 -3.3799815e-14 -3.346587e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044757 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021299044 estimated relative force accuracy = 6.4141438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.088483895 -1.3016687 6788.559 6788.594 2504.1622 -2.1043192e-08 -6.4031777e-09 0.0058873013 -30.017195 6699.7868 6699.8213 2471.416 -2.0768016e-08 -6.319445e-09 0.0058103146 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4638771 -8.1939074 -12.310299) to (9.4638771 8.1939074 12.310299) with tilt (2.0826865e-13 -3.3799815e-14 -3.346587e-06) triclinic box = (-9.4638771 -8.1959599 -12.310299) to (9.4638771 8.1959599 12.310299) with tilt (2.0826865e-13 -3.3799815e-14 -3.346587e-06) triclinic box = (-9.4638771 -8.1959599 -12.313383) to (9.4638771 8.1959599 12.313383) with tilt (2.0826865e-13 -3.3799815e-14 -3.346587e-06) triclinic box = (-9.4638771 -8.1959599 -12.313383) to (9.4638771 8.1959599 12.313383) with tilt (2.0832082e-13 -3.3799815e-14 -3.346587e-06) triclinic box = (-9.4638771 -8.1959599 -12.313383) to (9.4638771 8.1959599 12.313383) with tilt (2.0832082e-13 -3.3808282e-14 -3.346587e-06) triclinic box = (-9.4638771 -8.1959599 -12.313383) to (9.4638771 8.1959599 12.313383) with tilt (2.0832082e-13 -3.3808282e-14 -3.3474253e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043395 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002131432 estimated relative force accuracy = 6.4187442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.077388291 -1.3017094 6006.7194 6006.7506 1444.0878 -2.1019375e-08 -6.0596351e-09 0.0054994919 -30.018131 5928.1711 5928.202 1425.2038 -2.074451e-08 -5.9803949e-09 0.0054275765 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4662473 -8.1959599 -12.313383) to (9.4662473 8.1959599 12.313383) with tilt (2.0832082e-13 -3.3808282e-14 -3.3474253e-06) triclinic box = (-9.4662473 -8.1980125 -12.313383) to (9.4662473 8.1980125 12.313383) with tilt (2.0832082e-13 -3.3808282e-14 -3.3474253e-06) triclinic box = (-9.4662473 -8.1980125 -12.316467) to (9.4662473 8.1980125 12.316467) with tilt (2.0832082e-13 -3.3808282e-14 -3.3474253e-06) triclinic box = (-9.4662473 -8.1980125 -12.316467) to (9.4662473 8.1980125 12.316467) with tilt (2.0837299e-13 -3.3808282e-14 -3.3474253e-06) triclinic box = (-9.4662473 -8.1980125 -12.316467) to (9.4662473 8.1980125 12.316467) with tilt (2.0837299e-13 -3.3816749e-14 -3.3474253e-06) triclinic box = (-9.4662473 -8.1980125 -12.316467) to (9.4662473 8.1980125 12.316467) with tilt (2.0837299e-13 -3.3816749e-14 -3.3482636e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042034 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021329605 estimated relative force accuracy = 6.423347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.066291399 -1.301743 5225.7797 5225.809 385.24803 -2.0920647e-08 -5.5046461e-09 0.0056263824 -30.018908 5157.4436 5157.4725 380.21024 -2.0647074e-08 -5.4326633e-09 0.0055528077 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4686174 -8.1980125 -12.316467) to (9.4686174 8.1980125 12.316467) with tilt (2.0837299e-13 -3.3816749e-14 -3.3482636e-06) triclinic box = (-9.4686174 -8.2000651 -12.316467) to (9.4686174 8.2000651 12.316467) with tilt (2.0837299e-13 -3.3816749e-14 -3.3482636e-06) triclinic box = (-9.4686174 -8.2000651 -12.319551) to (9.4686174 8.2000651 12.319551) with tilt (2.0837299e-13 -3.3816749e-14 -3.3482636e-06) triclinic box = (-9.4686174 -8.2000651 -12.319551) to (9.4686174 8.2000651 12.319551) with tilt (2.0842516e-13 -3.3816749e-14 -3.3482636e-06) triclinic box = (-9.4686174 -8.2000651 -12.319551) to (9.4686174 8.2000651 12.319551) with tilt (2.0842516e-13 -3.3825216e-14 -3.3482636e-06) triclinic box = (-9.4686174 -8.2000651 -12.319551) to (9.4686174 8.2000651 12.319551) with tilt (2.0842516e-13 -3.3825216e-14 -3.349102e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040673 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021344898 estimated relative force accuracy = 6.4279525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.055193227 -1.3017694 4445.7924 4445.818 -672.30168 -2.0849221e-08 -5.3104334e-09 0.0055649211 -30.019515 4387.6559 4387.6813 -663.51017 -2.0576581e-08 -5.2409903e-09 0.0054921501 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4709875 -8.2000651 -12.319551) to (9.4709875 8.2000651 12.319551) with tilt (2.0842516e-13 -3.3825216e-14 -3.349102e-06) triclinic box = (-9.4709875 -8.2021177 -12.319551) to (9.4709875 8.2021177 12.319551) with tilt (2.0842516e-13 -3.3825216e-14 -3.349102e-06) triclinic box = (-9.4709875 -8.2021177 -12.322634) to (9.4709875 8.2021177 12.322634) with tilt (2.0842516e-13 -3.3825216e-14 -3.349102e-06) triclinic box = (-9.4709875 -8.2021177 -12.322634) to (9.4709875 8.2021177 12.322634) with tilt (2.0847733e-13 -3.3825216e-14 -3.349102e-06) triclinic box = (-9.4709875 -8.2021177 -12.322634) to (9.4709875 8.2021177 12.322634) with tilt (2.0847733e-13 -3.3833683e-14 -3.349102e-06) triclinic box = (-9.4709875 -8.2021177 -12.322634) to (9.4709875 8.2021177 12.322634) with tilt (2.0847733e-13 -3.3833683e-14 -3.3499403e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039312 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021360199 estimated relative force accuracy = 6.4325605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.044093789 -1.3017885 3666.7523 3666.7742 -1728.6053 -2.0812679e-08 -5.2704877e-09 0.0058522799 -30.019955 3618.8031 3618.8248 -1706.0008 -2.0540517e-08 -5.2015669e-09 0.0057757512 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4733576 -8.2021177 -12.322634) to (9.4733576 8.2021177 12.322634) with tilt (2.0847733e-13 -3.3833683e-14 -3.3499403e-06) triclinic box = (-9.4733576 -8.2041703 -12.322634) to (9.4733576 8.2041703 12.322634) with tilt (2.0847733e-13 -3.3833683e-14 -3.3499403e-06) triclinic box = (-9.4733576 -8.2041703 -12.325718) to (9.4733576 8.2041703 12.325718) with tilt (2.0847733e-13 -3.3833683e-14 -3.3499403e-06) triclinic box = (-9.4733576 -8.2041703 -12.325718) to (9.4733576 8.2041703 12.325718) with tilt (2.085295e-13 -3.3833683e-14 -3.3499403e-06) triclinic box = (-9.4733576 -8.2041703 -12.325718) to (9.4733576 8.2041703 12.325718) with tilt (2.085295e-13 -3.384215e-14 -3.3499403e-06) triclinic box = (-9.4733576 -8.2041703 -12.325718) to (9.4733576 8.2041703 12.325718) with tilt (2.085295e-13 -3.384215e-14 -3.3507786e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037951 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021375509 estimated relative force accuracy = 6.4371711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.032992901 -1.3018004 2888.6259 2888.6449 -2783.6527 -2.0758713e-08 -5.3431491e-09 0.0056159605 -30.02023 2850.8521 2850.8709 -2747.2517 -2.0487256e-08 -5.2732781e-09 0.0055425221 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4757277 -8.2041703 -12.325718) to (9.4757277 8.2041703 12.325718) with tilt (2.085295e-13 -3.384215e-14 -3.3507786e-06) triclinic box = (-9.4757277 -8.2062229 -12.325718) to (9.4757277 8.2062229 12.325718) with tilt (2.085295e-13 -3.384215e-14 -3.3507786e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.085295e-13 -3.384215e-14 -3.3507786e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0858167e-13 -3.384215e-14 -3.3507786e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0858167e-13 -3.3850617e-14 -3.3507786e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0858167e-13 -3.3850617e-14 -3.3516169e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703659 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021390828 estimated relative force accuracy = 6.4417842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.021890907 -1.301805 2111.4499 2111.4664 -3837.4586 -2.0651497e-08 -5.7167369e-09 0.0057433956 -30.020337 2083.839 2083.8553 -3787.2772 -2.0381443e-08 -5.6419806e-09 0.0056682908 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4780978 -8.2062229 -12.328802) to (9.4780978 8.2062229 12.328802) with tilt (2.0858167e-13 -3.3850617e-14 -3.3516169e-06) triclinic box = (-9.4780978 -8.2082754 -12.328802) to (9.4780978 8.2082754 12.328802) with tilt (2.0858167e-13 -3.3850617e-14 -3.3516169e-06) triclinic box = (-9.4780978 -8.2082754 -12.331885) to (9.4780978 8.2082754 12.331885) with tilt (2.0858167e-13 -3.3850617e-14 -3.3516169e-06) triclinic box = (-9.4780978 -8.2082754 -12.331885) to (9.4780978 8.2082754 12.331885) with tilt (2.0863385e-13 -3.3850617e-14 -3.3516169e-06) triclinic box = (-9.4780978 -8.2082754 -12.331885) to (9.4780978 8.2082754 12.331885) with tilt (2.0863385e-13 -3.3859084e-14 -3.3516169e-06) triclinic box = (-9.4780978 -8.2082754 -12.331885) to (9.4780978 8.2082754 12.331885) with tilt (2.0863385e-13 -3.3859084e-14 -3.3524553e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035229 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021406155 estimated relative force accuracy = 6.4463999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.010787565 -1.3018025 1335.1743 1335.1876 -4889.9902 -2.0631689e-08 -6.0039049e-09 0.0059469754 -30.020279 1317.7146 1317.7277 -4826.0451 -2.0361894e-08 -5.9253934e-09 0.0058692084 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.480468 -8.2082754 -12.331885) to (9.480468 8.2082754 12.331885) with tilt (2.0863385e-13 -3.3859084e-14 -3.3524553e-06) triclinic box = (-9.480468 -8.210328 -12.331885) to (9.480468 8.210328 12.331885) with tilt (2.0863385e-13 -3.3859084e-14 -3.3524553e-06) triclinic box = (-9.480468 -8.210328 -12.334969) to (9.480468 8.210328 12.334969) with tilt (2.0863385e-13 -3.3859084e-14 -3.3524553e-06) triclinic box = (-9.480468 -8.210328 -12.334969) to (9.480468 8.210328 12.334969) with tilt (2.0868602e-13 -3.3859084e-14 -3.3524553e-06) triclinic box = (-9.480468 -8.210328 -12.334969) to (9.480468 8.210328 12.334969) with tilt (2.0868602e-13 -3.3867551e-14 -3.3524553e-06) triclinic box = (-9.480468 -8.210328 -12.334969) to (9.480468 8.210328 12.334969) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033868 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002142149 estimated relative force accuracy = 6.4510182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.00036904328 -1.3017927 559.85601 559.86574 -5941.2995 -2.0575711e-08 -6.1962534e-09 0.0056464857 -30.020054 552.53492 552.54452 -5863.6067 -2.0306648e-08 -6.1152266e-09 0.0055726482 Loop time of 5.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4828381 -8.210328 -12.334969) to (9.4828381 8.210328 12.334969) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4828381 -8.2123806 -12.334969) to (9.4828381 8.2123806 12.334969) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4828381 -8.2123806 -12.338053) to (9.4828381 8.2123806 12.338053) with tilt (2.0868602e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4828381 -8.2123806 -12.338053) to (9.4828381 8.2123806 12.338053) with tilt (2.0873819e-13 -3.3867551e-14 -3.3532936e-06) triclinic box = (-9.4828381 -8.2123806 -12.338053) to (9.4828381 8.2123806 12.338053) with tilt (2.0873819e-13 -3.3876017e-14 -3.3532936e-06) triclinic box = (-9.4828381 -8.2123806 -12.338053) to (9.4828381 8.2123806 12.338053) with tilt (2.0873819e-13 -3.3876017e-14 -3.3541319e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032507 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021436834 estimated relative force accuracy = 6.455639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.011474652 -1.3017757 -214.53162 -214.52488 -6991.3597 -2.0508601e-08 -6.3617454e-09 0.0056092563 -30.01966 -211.72625 -211.7196 -6899.9355 -2.0240416e-08 -6.2785545e-09 0.0055359056 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4852082 -8.2123806 -12.338053) to (9.4852082 8.2123806 12.338053) with tilt (2.0873819e-13 -3.3876017e-14 -3.3541319e-06) triclinic box = (-9.4852082 -8.2144332 -12.338053) to (9.4852082 8.2144332 12.338053) with tilt (2.0873819e-13 -3.3876017e-14 -3.3541319e-06) triclinic box = (-9.4852082 -8.2144332 -12.341137) to (9.4852082 8.2144332 12.341137) with tilt (2.0873819e-13 -3.3876017e-14 -3.3541319e-06) triclinic box = (-9.4852082 -8.2144332 -12.341137) to (9.4852082 8.2144332 12.341137) with tilt (2.0879036e-13 -3.3876017e-14 -3.3541319e-06) triclinic box = (-9.4852082 -8.2144332 -12.341137) to (9.4852082 8.2144332 12.341137) with tilt (2.0879036e-13 -3.3884484e-14 -3.3541319e-06) triclinic box = (-9.4852082 -8.2144332 -12.341137) to (9.4852082 8.2144332 12.341137) with tilt (2.0879036e-13 -3.3884484e-14 -3.3549702e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031147 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021452187 estimated relative force accuracy = 6.4602624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.022581442 -1.3017516 -988.0324 -988.02885 -8040.1582 -2.0485915e-08 -6.4142466e-09 0.0055940102 -30.019105 -975.11216 -975.10866 -7935.0192 -2.0218026e-08 -6.3303692e-09 0.0055208588 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4875783 -8.2144332 -12.341137) to (9.4875783 8.2144332 12.341137) with tilt (2.0879036e-13 -3.3884484e-14 -3.3549702e-06) triclinic box = (-9.4875783 -8.2164858 -12.341137) to (9.4875783 8.2164858 12.341137) with tilt (2.0879036e-13 -3.3884484e-14 -3.3549702e-06) triclinic box = (-9.4875783 -8.2164858 -12.34422) to (9.4875783 8.2164858 12.34422) with tilt (2.0879036e-13 -3.3884484e-14 -3.3549702e-06) triclinic box = (-9.4875783 -8.2164858 -12.34422) to (9.4875783 8.2164858 12.34422) with tilt (2.0884253e-13 -3.3884484e-14 -3.3549702e-06) triclinic box = (-9.4875783 -8.2164858 -12.34422) to (9.4875783 8.2164858 12.34422) with tilt (2.0884253e-13 -3.3892951e-14 -3.3549702e-06) triclinic box = (-9.4875783 -8.2164858 -12.34422) to (9.4875783 8.2164858 12.34422) with tilt (2.0884253e-13 -3.3892951e-14 -3.3558085e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029786 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021467548 estimated relative force accuracy = 6.4648883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.033689498 -1.3017201 -1760.5859 -1760.5852 -9087.7253 -2.0401562e-08 -6.5000712e-09 0.0055222101 -30.018379 -1737.5632 -1737.5625 -8968.8875 -2.0134776e-08 -6.4150715e-09 0.0054499977 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4899484 -8.2164858 -12.34422) to (9.4899484 8.2164858 12.34422) with tilt (2.0884253e-13 -3.3892951e-14 -3.3558085e-06) triclinic box = (-9.4899484 -8.2185383 -12.34422) to (9.4899484 8.2185383 12.34422) with tilt (2.0884253e-13 -3.3892951e-14 -3.3558085e-06) triclinic box = (-9.4899484 -8.2185383 -12.347304) to (9.4899484 8.2185383 12.347304) with tilt (2.0884253e-13 -3.3892951e-14 -3.3558085e-06) triclinic box = (-9.4899484 -8.2185383 -12.347304) to (9.4899484 8.2185383 12.347304) with tilt (2.088947e-13 -3.3892951e-14 -3.3558085e-06) triclinic box = (-9.4899484 -8.2185383 -12.347304) to (9.4899484 8.2185383 12.347304) with tilt (2.088947e-13 -3.3901418e-14 -3.3558085e-06) triclinic box = (-9.4899484 -8.2185383 -12.347304) to (9.4899484 8.2185383 12.347304) with tilt (2.088947e-13 -3.3901418e-14 -3.3566469e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028426 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021482918 estimated relative force accuracy = 6.4695168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.044798911 -1.3016814 -2532.1907 -2532.1938 -10134.066 -2.0342804e-08 -6.7135567e-09 0.0054966151 -30.017486 -2499.078 -2499.081 -10001.546 -2.0076787e-08 -6.6257653e-09 0.0054247374 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4923186 -8.2185383 -12.347304) to (9.4923186 8.2185383 12.347304) with tilt (2.088947e-13 -3.3901418e-14 -3.3566469e-06) triclinic box = (-9.4923186 -8.2205909 -12.347304) to (9.4923186 8.2205909 12.347304) with tilt (2.088947e-13 -3.3901418e-14 -3.3566469e-06) triclinic box = (-9.4923186 -8.2205909 -12.350388) to (9.4923186 8.2205909 12.350388) with tilt (2.088947e-13 -3.3901418e-14 -3.3566469e-06) triclinic box = (-9.4923186 -8.2205909 -12.350388) to (9.4923186 8.2205909 12.350388) with tilt (2.0894687e-13 -3.3901418e-14 -3.3566469e-06) triclinic box = (-9.4923186 -8.2205909 -12.350388) to (9.4923186 8.2205909 12.350388) with tilt (2.0894687e-13 -3.3909885e-14 -3.3566469e-06) triclinic box = (-9.4923186 -8.2205909 -12.350388) to (9.4923186 8.2205909 12.350388) with tilt (2.0894687e-13 -3.3909885e-14 -3.3574852e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027065 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021498296 estimated relative force accuracy = 6.4741479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.055909549 -1.3016356 -3302.9248 -3302.9309 -11179.146 -2.0278483e-08 -6.7633005e-09 0.0056993737 -30.01643 -3259.7333 -3259.7393 -11032.959 -2.0013307e-08 -6.6748586e-09 0.0056248445 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4946887 -8.2205909 -12.350388) to (9.4946887 8.2205909 12.350388) with tilt (2.0894687e-13 -3.3909885e-14 -3.3574852e-06) triclinic box = (-9.4946887 -8.2226435 -12.350388) to (9.4946887 8.2226435 12.350388) with tilt (2.0894687e-13 -3.3909885e-14 -3.3574852e-06) triclinic box = (-9.4946887 -8.2226435 -12.353472) to (9.4946887 8.2226435 12.353472) with tilt (2.0894687e-13 -3.3909885e-14 -3.3574852e-06) triclinic box = (-9.4946887 -8.2226435 -12.353472) to (9.4946887 8.2226435 12.353472) with tilt (2.0899905e-13 -3.3909885e-14 -3.3574852e-06) triclinic box = (-9.4946887 -8.2226435 -12.353472) to (9.4946887 8.2226435 12.353472) with tilt (2.0899905e-13 -3.3918352e-14 -3.3574852e-06) triclinic box = (-9.4946887 -8.2226435 -12.353472) to (9.4946887 8.2226435 12.353472) with tilt (2.0899905e-13 -3.3918352e-14 -3.3583235e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025705 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021513682 estimated relative force accuracy = 6.4787816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.067021342 -1.3015825 -4072.7332 -4072.7412 -12223.016 -2.0224305e-08 -6.8899031e-09 0.0054942458 -30.015207 -4019.4751 -4019.483 -12063.179 -1.9959837e-08 -6.7998056e-09 0.005422399 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4970588 -8.2226435 -12.353472) to (9.4970588 8.2226435 12.353472) with tilt (2.0899905e-13 -3.3918352e-14 -3.3583235e-06) triclinic box = (-9.4970588 -8.2246961 -12.353472) to (9.4970588 8.2246961 12.353472) with tilt (2.0899905e-13 -3.3918352e-14 -3.3583235e-06) triclinic box = (-9.4970588 -8.2246961 -12.356555) to (9.4970588 8.2246961 12.356555) with tilt (2.0899905e-13 -3.3918352e-14 -3.3583235e-06) triclinic box = (-9.4970588 -8.2246961 -12.356555) to (9.4970588 8.2246961 12.356555) with tilt (2.0905122e-13 -3.3918352e-14 -3.3583235e-06) triclinic box = (-9.4970588 -8.2246961 -12.356555) to (9.4970588 8.2246961 12.356555) with tilt (2.0905122e-13 -3.3926819e-14 -3.3583235e-06) triclinic box = (-9.4970588 -8.2246961 -12.356555) to (9.4970588 8.2246961 12.356555) with tilt (2.0905122e-13 -3.3926819e-14 -3.3591618e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024345 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021529078 estimated relative force accuracy = 6.4834178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.078134484 -1.3015223 -4841.5963 -4841.6089 -13265.647 -2.0164325e-08 -6.9300958e-09 0.0054889709 -30.013816 -4778.284 -4778.2964 -13092.176 -1.9900641e-08 -6.8394728e-09 0.0054171931 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4994289 -8.2246961 -12.356555) to (9.4994289 8.2246961 12.356555) with tilt (2.0905122e-13 -3.3926819e-14 -3.3591618e-06) triclinic box = (-9.4994289 -8.2267487 -12.356555) to (9.4994289 8.2267487 12.356555) with tilt (2.0905122e-13 -3.3926819e-14 -3.3591618e-06) triclinic box = (-9.4994289 -8.2267487 -12.359639) to (9.4994289 8.2267487 12.359639) with tilt (2.0905122e-13 -3.3926819e-14 -3.3591618e-06) triclinic box = (-9.4994289 -8.2267487 -12.359639) to (9.4994289 8.2267487 12.359639) with tilt (2.0910339e-13 -3.3926819e-14 -3.3591618e-06) triclinic box = (-9.4994289 -8.2267487 -12.359639) to (9.4994289 8.2267487 12.359639) with tilt (2.0910339e-13 -3.3935286e-14 -3.3591618e-06) triclinic box = (-9.4994289 -8.2267487 -12.359639) to (9.4994289 8.2267487 12.359639) with tilt (2.0910339e-13 -3.3935286e-14 -3.3600002e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022985 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021544481 estimated relative force accuracy = 6.4880566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.089248826 -1.3014546 -5609.5501 -5609.5654 -14307.047 -2.0125262e-08 -6.8817535e-09 0.0058781268 -30.012257 -5536.1955 -5536.2106 -14119.957 -1.986209e-08 -6.7917627e-09 0.0058012601 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.501799 -8.2267487 -12.359639) to (9.501799 8.2267487 12.359639) with tilt (2.0910339e-13 -3.3935286e-14 -3.3600002e-06) triclinic box = (-9.501799 -8.2288013 -12.359639) to (9.501799 8.2288013 12.359639) with tilt (2.0910339e-13 -3.3935286e-14 -3.3600002e-06) triclinic box = (-9.501799 -8.2288013 -12.362723) to (9.501799 8.2288013 12.362723) with tilt (2.0910339e-13 -3.3935286e-14 -3.3600002e-06) triclinic box = (-9.501799 -8.2288013 -12.362723) to (9.501799 8.2288013 12.362723) with tilt (2.0915556e-13 -3.3935286e-14 -3.3600002e-06) triclinic box = (-9.501799 -8.2288013 -12.362723) to (9.501799 8.2288013 12.362723) with tilt (2.0915556e-13 -3.3943753e-14 -3.3600002e-06) triclinic box = (-9.501799 -8.2288013 -12.362723) to (9.501799 8.2288013 12.362723) with tilt (2.0915556e-13 -3.3943753e-14 -3.3608385e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021625 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021559894 estimated relative force accuracy = 6.4926979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.10036446 -1.3013801 -6376.6374 -6376.6554 -15347.218 -2.0098631e-08 -6.9139007e-09 0.0053754913 -30.010538 -6293.2518 -6293.2696 -15146.527 -1.9835807e-08 -6.8234895e-09 0.0053051975 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5041691 -8.2288013 -12.362723) to (9.5041691 8.2288013 12.362723) with tilt (2.0915556e-13 -3.3943753e-14 -3.3608385e-06) triclinic box = (-9.5041691 -8.2308538 -12.362723) to (9.5041691 8.2308538 12.362723) with tilt (2.0915556e-13 -3.3943753e-14 -3.3608385e-06) triclinic box = (-9.5041691 -8.2308538 -12.365807) to (9.5041691 8.2308538 12.365807) with tilt (2.0915556e-13 -3.3943753e-14 -3.3608385e-06) triclinic box = (-9.5041691 -8.2308538 -12.365807) to (9.5041691 8.2308538 12.365807) with tilt (2.0920773e-13 -3.3943753e-14 -3.3608385e-06) triclinic box = (-9.5041691 -8.2308538 -12.365807) to (9.5041691 8.2308538 12.365807) with tilt (2.0920773e-13 -3.3952219e-14 -3.3608385e-06) triclinic box = (-9.5041691 -8.2308538 -12.365807) to (9.5041691 8.2308538 12.365807) with tilt (2.0920773e-13 -3.3952219e-14 -3.3616768e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020265 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021575314 estimated relative force accuracy = 6.4973419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.11148115 -1.3012981 -7142.7607 -7142.7813 -16386.169 -2.0109228e-08 -6.9146207e-09 0.0051080187 -30.008648 -7049.3567 -7049.3771 -16171.891 -1.9846265e-08 -6.8242001e-09 0.0050412225 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5065393 -8.2308538 -12.365807) to (9.5065393 8.2308538 12.365807) with tilt (2.0920773e-13 -3.3952219e-14 -3.3616768e-06) triclinic box = (-9.5065393 -8.2329064 -12.365807) to (9.5065393 8.2329064 12.365807) with tilt (2.0920773e-13 -3.3952219e-14 -3.3616768e-06) triclinic box = (-9.5065393 -8.2329064 -12.36889) to (9.5065393 8.2329064 12.36889) with tilt (2.0920773e-13 -3.3952219e-14 -3.3616768e-06) triclinic box = (-9.5065393 -8.2329064 -12.36889) to (9.5065393 8.2329064 12.36889) with tilt (2.092599e-13 -3.3952219e-14 -3.3616768e-06) triclinic box = (-9.5065393 -8.2329064 -12.36889) to (9.5065393 8.2329064 12.36889) with tilt (2.092599e-13 -3.3960686e-14 -3.3616768e-06) triclinic box = (-9.5065393 -8.2329064 -12.36889) to (9.5065393 8.2329064 12.36889) with tilt (2.092599e-13 -3.3960686e-14 -3.3625151e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018905 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021590744 estimated relative force accuracy = 6.5019884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.12259928 -1.301209 -7908.0017 -7908.0259 -17423.897 -2.009575e-08 -6.8922169e-09 0.0053682158 -30.006593 -7804.5909 -7804.6148 -17196.049 -1.9832963e-08 -6.8020892e-09 0.0052980171 Loop time of 6.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5089094 -8.2329064 -12.36889) to (9.5089094 8.2329064 12.36889) with tilt (2.092599e-13 -3.3960686e-14 -3.3625151e-06) triclinic box = (-9.5089094 -8.234959 -12.36889) to (9.5089094 8.234959 12.36889) with tilt (2.092599e-13 -3.3960686e-14 -3.3625151e-06) triclinic box = (-9.5089094 -8.234959 -12.371974) to (9.5089094 8.234959 12.371974) with tilt (2.092599e-13 -3.3960686e-14 -3.3625151e-06) triclinic box = (-9.5089094 -8.234959 -12.371974) to (9.5089094 8.234959 12.371974) with tilt (2.0931208e-13 -3.3960686e-14 -3.3625151e-06) triclinic box = (-9.5089094 -8.234959 -12.371974) to (9.5089094 8.234959 12.371974) with tilt (2.0931208e-13 -3.3969153e-14 -3.3625151e-06) triclinic box = (-9.5089094 -8.234959 -12.371974) to (9.5089094 8.234959 12.371974) with tilt (2.0931208e-13 -3.3969153e-14 -3.3633535e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017545 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021606182 estimated relative force accuracy = 6.5066374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.13371854 -1.3011127 -8672.3343 -8672.361 -18460.412 -2.005201e-08 -7.0532421e-09 0.0054600322 -30.004372 -8558.9285 -8558.9549 -18219.01 -1.9789795e-08 -6.9610088e-09 0.0053886328 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 atoms 399.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5112795 -8.234959 -12.371974) to (9.5112795 8.234959 12.371974) with tilt (2.0931208e-13 -3.3969153e-14 -3.3633535e-06) triclinic box = (-9.5112795 -8.2370116 -12.371974) to (9.5112795 8.2370116 12.371974) with tilt (2.0931208e-13 -3.3969153e-14 -3.3633535e-06) triclinic box = (-9.5112795 -8.2370116 -12.375058) to (9.5112795 8.2370116 12.375058) with tilt (2.0931208e-13 -3.3969153e-14 -3.3633535e-06) triclinic box = (-9.5112795 -8.2370116 -12.375058) to (9.5112795 8.2370116 12.375058) with tilt (2.0936425e-13 -3.3969153e-14 -3.3633535e-06) triclinic box = (-9.5112795 -8.2370116 -12.375058) to (9.5112795 8.2370116 12.375058) with tilt (2.0936425e-13 -3.397762e-14 -3.3633535e-06) triclinic box = (-9.5112795 -8.2370116 -12.375058) to (9.5112795 8.2370116 12.375058) with tilt (2.0936425e-13 -3.397762e-14 -3.3641918e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016186 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021621628 estimated relative force accuracy = 6.5112891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.14483896 -1.3010091 -9435.7435 -9435.7737 -19495.701 -2.0029718e-08 -7.0994129e-09 0.0056709977 -30.001982 -9312.3548 -9312.3846 -19240.761 -1.9767794e-08 -7.0065758e-09 0.0055968395 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5136496 -8.2370116 -12.375058) to (9.5136496 8.2370116 12.375058) with tilt (2.0936425e-13 -3.397762e-14 -3.3641918e-06) triclinic box = (-9.5136496 -8.2390642 -12.375058) to (9.5136496 8.2390642 12.375058) with tilt (2.0936425e-13 -3.397762e-14 -3.3641918e-06) triclinic box = (-9.5136496 -8.2390642 -12.378142) to (9.5136496 8.2390642 12.378142) with tilt (2.0936425e-13 -3.397762e-14 -3.3641918e-06) triclinic box = (-9.5136496 -8.2390642 -12.378142) to (9.5136496 8.2390642 12.378142) with tilt (2.0941642e-13 -3.397762e-14 -3.3641918e-06) triclinic box = (-9.5136496 -8.2390642 -12.378142) to (9.5136496 8.2390642 12.378142) with tilt (2.0941642e-13 -3.3986087e-14 -3.3641918e-06) triclinic box = (-9.5136496 -8.2390642 -12.378142) to (9.5136496 8.2390642 12.378142) with tilt (2.0941642e-13 -3.3986087e-14 -3.3650301e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014826 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021637083 estimated relative force accuracy = 6.5159433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.15596067 -1.3008984 -10198.283 -10198.316 -20529.773 -1.9992568e-08 -7.2487914e-09 0.0056439025 -29.99943 -10064.923 -10064.955 -20261.31 -1.973113e-08 -7.1540009e-09 0.0055700987 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5160197 -8.2390642 -12.378142) to (9.5160197 8.2390642 12.378142) with tilt (2.0941642e-13 -3.3986087e-14 -3.3650301e-06) triclinic box = (-9.5160197 -8.2411167 -12.378142) to (9.5160197 8.2411167 12.378142) with tilt (2.0941642e-13 -3.3986087e-14 -3.3650301e-06) triclinic box = (-9.5160197 -8.2411167 -12.381225) to (9.5160197 8.2411167 12.381225) with tilt (2.0941642e-13 -3.3986087e-14 -3.3650301e-06) triclinic box = (-9.5160197 -8.2411167 -12.381225) to (9.5160197 8.2411167 12.381225) with tilt (2.0946859e-13 -3.3986087e-14 -3.3650301e-06) triclinic box = (-9.5160197 -8.2411167 -12.381225) to (9.5160197 8.2411167 12.381225) with tilt (2.0946859e-13 -3.3994554e-14 -3.3650301e-06) triclinic box = (-9.5160197 -8.2411167 -12.381225) to (9.5160197 8.2411167 12.381225) with tilt (2.0946859e-13 -3.3994554e-14 -3.3658684e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013467 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021652546 estimated relative force accuracy = 6.5206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.1670836 -1.3007804 -10959.89 -10959.926 -21562.654 -1.994843e-08 -7.8050394e-09 0.0054189906 -29.996709 -10816.57 -10816.606 -21280.685 -1.968757e-08 -7.702975e-09 0.0053481279 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5183898 -8.2411167 -12.381225) to (9.5183898 8.2411167 12.381225) with tilt (2.0946859e-13 -3.3994554e-14 -3.3658684e-06) triclinic box = (-9.5183898 -8.2431693 -12.381225) to (9.5183898 8.2431693 12.381225) with tilt (2.0946859e-13 -3.3994554e-14 -3.3658684e-06) triclinic box = (-9.5183898 -8.2431693 -12.384309) to (9.5183898 8.2431693 12.384309) with tilt (2.0946859e-13 -3.3994554e-14 -3.3658684e-06) triclinic box = (-9.5183898 -8.2431693 -12.384309) to (9.5183898 8.2431693 12.384309) with tilt (2.0952076e-13 -3.3994554e-14 -3.3658684e-06) triclinic box = (-9.5183898 -8.2431693 -12.384309) to (9.5183898 8.2431693 12.384309) with tilt (2.0952076e-13 -3.4003021e-14 -3.3658684e-06) triclinic box = (-9.5183898 -8.2431693 -12.384309) to (9.5183898 8.2431693 12.384309) with tilt (2.0952076e-13 -3.4003021e-14 -3.3667067e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012107 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021668018 estimated relative force accuracy = 6.5252594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.17820754 -1.3006554 -11720.619 -11720.658 -22594.337 -1.9911461e-08 -8.5508627e-09 0.0055008624 -29.993827 -11567.351 -11567.39 -22298.877 -1.9651084e-08 -8.4390454e-09 0.0054289291 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.52076 -8.2431693 -12.384309) to (9.52076 8.2431693 12.384309) with tilt (2.0952076e-13 -3.4003021e-14 -3.3667067e-06) triclinic box = (-9.52076 -8.2452219 -12.384309) to (9.52076 8.2452219 12.384309) with tilt (2.0952076e-13 -3.4003021e-14 -3.3667067e-06) triclinic box = (-9.52076 -8.2452219 -12.387393) to (9.52076 8.2452219 12.387393) with tilt (2.0952076e-13 -3.4003021e-14 -3.3667067e-06) triclinic box = (-9.52076 -8.2452219 -12.387393) to (9.52076 8.2452219 12.387393) with tilt (2.0957293e-13 -3.4003021e-14 -3.3667067e-06) triclinic box = (-9.52076 -8.2452219 -12.387393) to (9.52076 8.2452219 12.387393) with tilt (2.0957293e-13 -3.4011488e-14 -3.3667067e-06) triclinic box = (-9.52076 -8.2452219 -12.387393) to (9.52076 8.2452219 12.387393) with tilt (2.0957293e-13 -3.4011488e-14 -3.3675451e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010748 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021683499 estimated relative force accuracy = 6.5299213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.18933285 -1.3005231 -12480.456 -12480.498 -23624.761 -1.9846891e-08 -8.661489e-09 0.0054181171 -29.990775 -12317.252 -12317.294 -23315.827 -1.9587359e-08 -8.548225e-09 0.0053472658 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5231301 -8.2452219 -12.387393) to (9.5231301 8.2452219 12.387393) with tilt (2.0957293e-13 -3.4011488e-14 -3.3675451e-06) triclinic box = (-9.5231301 -8.2472745 -12.387393) to (9.5231301 8.2472745 12.387393) with tilt (2.0957293e-13 -3.4011488e-14 -3.3675451e-06) triclinic box = (-9.5231301 -8.2472745 -12.390477) to (9.5231301 8.2472745 12.390477) with tilt (2.0957293e-13 -3.4011488e-14 -3.3675451e-06) triclinic box = (-9.5231301 -8.2472745 -12.390477) to (9.5231301 8.2472745 12.390477) with tilt (2.096251e-13 -3.4011488e-14 -3.3675451e-06) triclinic box = (-9.5231301 -8.2472745 -12.390477) to (9.5231301 8.2472745 12.390477) with tilt (2.096251e-13 -3.4019955e-14 -3.3675451e-06) triclinic box = (-9.5231301 -8.2472745 -12.390477) to (9.5231301 8.2472745 12.390477) with tilt (2.096251e-13 -3.4019955e-14 -3.3683834e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27009389 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021698988 estimated relative force accuracy = 6.5345858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.20045939 -1.3003834 -13239.362 -13239.406 -24654.002 -1.9767864e-08 -8.9600649e-09 0.0054147909 -29.987553 -13066.234 -13066.278 -24331.608 -1.9509365e-08 -8.8428965e-09 0.0053439831 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5255002 -8.2472745 -12.390477) to (9.5255002 8.2472745 12.390477) with tilt (2.096251e-13 -3.4019955e-14 -3.3683834e-06) triclinic box = (-9.5255002 -8.2493271 -12.390477) to (9.5255002 8.2493271 12.390477) with tilt (2.096251e-13 -3.4019955e-14 -3.3683834e-06) triclinic box = (-9.5255002 -8.2493271 -12.39356) to (9.5255002 8.2493271 12.39356) with tilt (2.096251e-13 -3.4019955e-14 -3.3683834e-06) triclinic box = (-9.5255002 -8.2493271 -12.39356) to (9.5255002 8.2493271 12.39356) with tilt (2.0967728e-13 -3.4019955e-14 -3.3683834e-06) triclinic box = (-9.5255002 -8.2493271 -12.39356) to (9.5255002 8.2493271 12.39356) with tilt (2.0967728e-13 -3.4028421e-14 -3.3683834e-06) triclinic box = (-9.5255002 -8.2493271 -12.39356) to (9.5255002 8.2493271 12.39356) with tilt (2.0967728e-13 -3.4028421e-14 -3.3692217e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2700803 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021714486 estimated relative force accuracy = 6.5392528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.21158705 -1.3002367 -13997.397 -13997.444 -25682.037 -1.9666104e-08 -9.2240648e-09 0.0055641519 -29.984172 -13814.357 -13814.403 -25346.2 -1.9408935e-08 -9.1034442e-09 0.0054913909 Loop time of 8.51e-07 on 1 procs for 0 steps with 432 atoms 117.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5278703 -8.2493271 -12.39356) to (9.5278703 8.2493271 12.39356) with tilt (2.0967728e-13 -3.4028421e-14 -3.3692217e-06) triclinic box = (-9.5278703 -8.2513797 -12.39356) to (9.5278703 8.2513797 12.39356) with tilt (2.0967728e-13 -3.4028421e-14 -3.3692217e-06) triclinic box = (-9.5278703 -8.2513797 -12.396644) to (9.5278703 8.2513797 12.396644) with tilt (2.0967728e-13 -3.4028421e-14 -3.3692217e-06) triclinic box = (-9.5278703 -8.2513797 -12.396644) to (9.5278703 8.2513797 12.396644) with tilt (2.0972945e-13 -3.4028421e-14 -3.3692217e-06) triclinic box = (-9.5278703 -8.2513797 -12.396644) to (9.5278703 8.2513797 12.396644) with tilt (2.0972945e-13 -3.4036888e-14 -3.3692217e-06) triclinic box = (-9.5278703 -8.2513797 -12.396644) to (9.5278703 8.2513797 12.396644) with tilt (2.0972945e-13 -3.4036888e-14 -3.37006e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27006671 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021729992 estimated relative force accuracy = 6.5439225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 304 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0.22271589 -1.3000827 -14754.536 -14754.586 -26708.879 -1.9653819e-08 -9.3926101e-09 0.0053732153 -29.98062 -14561.595 -14561.645 -26359.615 -1.9396811e-08 -9.2697854e-09 0.0053029512 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 126.80571596191066419 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-9.4757277 -8.2513797 -12.396644) to (9.4757277 8.2513797 12.396644) with tilt (2.0972945e-13 -3.4036888e-14 -3.37006e-06) triclinic box = (-9.4757277 -8.2062229 -12.396644) to (9.4757277 8.2062229 12.396644) with tilt (2.0972945e-13 -3.4036888e-14 -3.37006e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0972945e-13 -3.4036888e-14 -3.37006e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0858167e-13 -3.4036888e-14 -3.37006e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0858167e-13 -3.3850617e-14 -3.37006e-06) triclinic box = (-9.4757277 -8.2062229 -12.328802) to (9.4757277 8.2062229 12.328802) with tilt (2.0858167e-13 -3.3850617e-14 -3.3516169e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703659 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021390828 estimated relative force accuracy = 6.4417842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 304 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 304 0 -1.301805 2111.4499 2111.4664 -3837.4586 -1.9553599e-08 -9.5844035e-09 0.0057434008 -30.020337 2083.839 2083.8553 -3787.2772 -1.9297901e-08 -9.4590708e-09 0.0056682959 313 0 -1.301831 17.848058 17.847331 -25.222731 -1.7452047e-09 -3.4112267e-09 0.0026166796 -30.020936 17.614664 17.613947 -24.8929 -1.7223832e-09 -3.366619e-09 0.002582462 Loop time of 0.144027 on 1 procs for 9 steps with 432 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 = -30.0203369374353 -30.0209361598571 -30.0209361598571 Force two-norm initial, final = 536.75194 3.9407024 Force max component initial, final = 423.61343 2.7871412 Final line search alpha, max atom move = 3.2708568e-07 9.1163398e-07 Iterations, force evaluations = 9 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069765 | 0.069765 | 0.069765 | 0.0 | 48.44 Bond | 0.015588 | 0.015588 | 0.015588 | 0.0 | 10.82 Kspace | 0.022519 | 0.022519 | 0.022519 | 0.0 | 15.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.945e-05 | 4.945e-05 | 4.945e-05 | 0.0 | 0.03 Other | | 0.03564 | | | 24.74 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035042 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002141381 estimated relative force accuracy = 6.4487053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 313 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 313 0.06307713 -1.301831 17.853906 17.853181 -25.223553 -1.7342868e-09 -3.1234518e-09 0.0026167012 -30.020936 17.620435 17.619719 -24.893712 -1.711608e-09 -3.0826073e-09 0.0025824833 358 0.0003707898 -1.3018659 536.3651 536.3751 -5518.1295 -4.2401456e-09 3.9286186e-09 0.0058458724 -30.021741 529.35119 529.36106 -5445.9704 -4.1846984e-09 3.8772451e-09 0.0057694275 Loop time of 0.205893 on 1 procs for 45 steps with 432 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 = -30.0209360553403 -30.0217407272859 -30.0217410904954 Force two-norm initial, final = 24.674867 0.13566262 Force max component initial, final = 1.4545932 0.008550616 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13543 | 0.13543 | 0.13543 | 0.0 | 65.78 Bond | 0.026504 | 0.026504 | 0.026504 | 0.0 | 12.87 Kspace | 0.042572 | 0.042572 | 0.042572 | 0.0 | 20.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090321 | 0.00090321 | 0.00090321 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004793 | | | 0.23 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-9.4331357 -8.210389 -12.320705) to (9.4331357 8.210389 12.320705) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4331357 -8.1693371 -12.320705) to (9.4331357 8.1693371 12.320705) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4331357 -8.1693371 -12.259101) to (9.4331357 8.1693371 12.259101) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4331357 -8.1693371 -12.259101) to (9.4331357 8.1693371 12.259101) with tilt (4.0680946e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4331357 -8.1693371 -12.259101) to (9.4331357 8.1693371 12.259101) with tilt (4.0680946e-14 -1.1766825e-13 -3.3166025e-06) triclinic box = (-9.4331357 -8.1693371 -12.259101) to (9.4331357 8.1693371 12.259101) with tilt (4.0680946e-14 -1.1766825e-13 -3.3000195e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062271 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021108834 estimated relative force accuracy = 6.3568627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.22128141 -1.3007777 16210.05 16210.126 15795.074 -4.2033889e-09 4.7047317e-09 0.0062141738 -29.996647 15998.075 15998.151 15588.526 -4.1484223e-09 4.6432092e-09 0.0061329127 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4355058 -8.1693371 -12.259101) to (9.4355058 8.1693371 12.259101) with tilt (4.0680946e-14 -1.1766825e-13 -3.3000195e-06) triclinic box = (-9.4355058 -8.1713897 -12.259101) to (9.4355058 8.1713897 12.259101) with tilt (4.0680946e-14 -1.1766825e-13 -3.3000195e-06) triclinic box = (-9.4355058 -8.1713897 -12.262181) to (9.4355058 8.1713897 12.262181) with tilt (4.0680946e-14 -1.1766825e-13 -3.3000195e-06) triclinic box = (-9.4355058 -8.1713897 -12.262181) to (9.4355058 8.1713897 12.262181) with tilt (4.0691167e-14 -1.1766825e-13 -3.3000195e-06) triclinic box = (-9.4355058 -8.1713897 -12.262181) to (9.4355058 8.1713897 12.262181) with tilt (4.0691167e-14 -1.1769781e-13 -3.3000195e-06) triclinic box = (-9.4355058 -8.1713897 -12.262181) to (9.4355058 8.1713897 12.262181) with tilt (4.0691167e-14 -1.1769781e-13 -3.3008486e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060909 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021124002 estimated relative force accuracy = 6.3614305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.21022516 -1.3007943 15448.007 15448.081 14718.188 -4.1229536e-09 5.4560206e-09 0.0057528551 -29.99703 15245.998 15246.071 14525.722 -4.0690389e-09 5.3846737e-09 0.0056776266 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4378759 -8.1713897 -12.262181) to (9.4378759 8.1713897 12.262181) with tilt (4.0691167e-14 -1.1769781e-13 -3.3008486e-06) triclinic box = (-9.4378759 -8.1734423 -12.262181) to (9.4378759 8.1734423 12.262181) with tilt (4.0691167e-14 -1.1769781e-13 -3.3008486e-06) triclinic box = (-9.4378759 -8.1734423 -12.265262) to (9.4378759 8.1734423 12.265262) with tilt (4.0691167e-14 -1.1769781e-13 -3.3008486e-06) triclinic box = (-9.4378759 -8.1734423 -12.265262) to (9.4378759 8.1734423 12.265262) with tilt (4.0701389e-14 -1.1769781e-13 -3.3008486e-06) triclinic box = (-9.4378759 -8.1734423 -12.265262) to (9.4378759 8.1734423 12.265262) with tilt (4.0701389e-14 -1.1772738e-13 -3.3008486e-06) triclinic box = (-9.4378759 -8.1734423 -12.265262) to (9.4378759 8.1734423 12.265262) with tilt (4.0701389e-14 -1.1772738e-13 -3.3016778e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059547 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021139179 estimated relative force accuracy = 6.3660009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.19915637 -1.3009161 14654.603 14654.673 13641.552 -4.0215847e-09 5.9315502e-09 0.0059125479 -29.999838 14462.969 14463.038 13463.165 -3.9689955e-09 5.8539849e-09 0.0058352311 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4402461 -8.1734423 -12.265262) to (9.4402461 8.1734423 12.265262) with tilt (4.0701389e-14 -1.1772738e-13 -3.3016778e-06) triclinic box = (-9.4402461 -8.1754949 -12.265262) to (9.4402461 8.1754949 12.265262) with tilt (4.0701389e-14 -1.1772738e-13 -3.3016778e-06) triclinic box = (-9.4402461 -8.1754949 -12.268342) to (9.4402461 8.1754949 12.268342) with tilt (4.0701389e-14 -1.1772738e-13 -3.3016778e-06) triclinic box = (-9.4402461 -8.1754949 -12.268342) to (9.4402461 8.1754949 12.268342) with tilt (4.071161e-14 -1.1772738e-13 -3.3016778e-06) triclinic box = (-9.4402461 -8.1754949 -12.268342) to (9.4402461 8.1754949 12.268342) with tilt (4.071161e-14 -1.1775694e-13 -3.3016778e-06) triclinic box = (-9.4402461 -8.1754949 -12.268342) to (9.4402461 8.1754949 12.268342) with tilt (4.071161e-14 -1.1775694e-13 -3.3025069e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058185 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021154364 estimated relative force accuracy = 6.3705738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.18808612 -1.3010303 13862.179 13862.244 12566.249 -3.9468333e-09 6.516912e-09 0.0061036891 -30.002472 13680.907 13680.971 12401.923 -3.8952216e-09 6.4316921e-09 0.0060238728 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4426162 -8.1754949 -12.268342) to (9.4426162 8.1754949 12.268342) with tilt (4.071161e-14 -1.1775694e-13 -3.3025069e-06) triclinic box = (-9.4426162 -8.1775475 -12.268342) to (9.4426162 8.1775475 12.268342) with tilt (4.071161e-14 -1.1775694e-13 -3.3025069e-06) triclinic box = (-9.4426162 -8.1775475 -12.271422) to (9.4426162 8.1775475 12.271422) with tilt (4.071161e-14 -1.1775694e-13 -3.3025069e-06) triclinic box = (-9.4426162 -8.1775475 -12.271422) to (9.4426162 8.1775475 12.271422) with tilt (4.0721831e-14 -1.1775694e-13 -3.3025069e-06) triclinic box = (-9.4426162 -8.1775475 -12.271422) to (9.4426162 8.1775475 12.271422) with tilt (4.0721831e-14 -1.1778651e-13 -3.3025069e-06) triclinic box = (-9.4426162 -8.1775475 -12.271422) to (9.4426162 8.1775475 12.271422) with tilt (4.0721831e-14 -1.1778651e-13 -3.3033361e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056823 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021169557 estimated relative force accuracy = 6.3751493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.17701447 -1.3011374 13070.696 13070.759 11492.228 -3.9230613e-09 6.8641312e-09 0.0058991172 -30.004942 12899.774 12899.836 11341.947 -3.8717604e-09 6.7743708e-09 0.005821976 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4449864 -8.1775475 -12.271422) to (9.4449864 8.1775475 12.271422) with tilt (4.0721831e-14 -1.1778651e-13 -3.3033361e-06) triclinic box = (-9.4449864 -8.1796001 -12.271422) to (9.4449864 8.1796001 12.271422) with tilt (4.0721831e-14 -1.1778651e-13 -3.3033361e-06) triclinic box = (-9.4449864 -8.1796001 -12.274502) to (9.4449864 8.1796001 12.274502) with tilt (4.0721831e-14 -1.1778651e-13 -3.3033361e-06) triclinic box = (-9.4449864 -8.1796001 -12.274502) to (9.4449864 8.1796001 12.274502) with tilt (4.0732053e-14 -1.1778651e-13 -3.3033361e-06) triclinic box = (-9.4449864 -8.1796001 -12.274502) to (9.4449864 8.1796001 12.274502) with tilt (4.0732053e-14 -1.1781607e-13 -3.3033361e-06) triclinic box = (-9.4449864 -8.1796001 -12.274502) to (9.4449864 8.1796001 12.274502) with tilt (4.0732053e-14 -1.1781607e-13 -3.3041652e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055461 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021184759 estimated relative force accuracy = 6.3797274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.1659414 -1.3012372 12280.21 12280.269 10419.5 -3.8101697e-09 7.0902309e-09 0.0061218525 -30.007242 12119.625 12119.683 10283.247 -3.7603451e-09 6.9975139e-09 0.0060417987 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4473565 -8.1796001 -12.274502) to (9.4473565 8.1796001 12.274502) with tilt (4.0732053e-14 -1.1781607e-13 -3.3041652e-06) triclinic box = (-9.4473565 -8.1816527 -12.274502) to (9.4473565 8.1816527 12.274502) with tilt (4.0732053e-14 -1.1781607e-13 -3.3041652e-06) triclinic box = (-9.4473565 -8.1816527 -12.277582) to (9.4473565 8.1816527 12.277582) with tilt (4.0732053e-14 -1.1781607e-13 -3.3041652e-06) triclinic box = (-9.4473565 -8.1816527 -12.277582) to (9.4473565 8.1816527 12.277582) with tilt (4.0742274e-14 -1.1781607e-13 -3.3041652e-06) triclinic box = (-9.4473565 -8.1816527 -12.277582) to (9.4473565 8.1816527 12.277582) with tilt (4.0742274e-14 -1.1784564e-13 -3.3041652e-06) triclinic box = (-9.4473565 -8.1816527 -12.277582) to (9.4473565 8.1816527 12.277582) with tilt (4.0742274e-14 -1.1784564e-13 -3.3049944e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054099 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002119997 estimated relative force accuracy = 6.384308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.15486698 -1.3013298 11490.653 11490.709 9348.0486 -3.687896e-09 7.8113017e-09 0.0057970158 -30.009379 11340.393 11340.448 9225.8067 -3.6396704e-09 7.7091554e-09 0.0057212098 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4497266 -8.1816527 -12.277582) to (9.4497266 8.1816527 12.277582) with tilt (4.0742274e-14 -1.1784564e-13 -3.3049944e-06) triclinic box = (-9.4497266 -8.1837053 -12.277582) to (9.4497266 8.1837053 12.277582) with tilt (4.0742274e-14 -1.1784564e-13 -3.3049944e-06) triclinic box = (-9.4497266 -8.1837053 -12.280663) to (9.4497266 8.1837053 12.280663) with tilt (4.0742274e-14 -1.1784564e-13 -3.3049944e-06) triclinic box = (-9.4497266 -8.1837053 -12.280663) to (9.4497266 8.1837053 12.280663) with tilt (4.0752495e-14 -1.1784564e-13 -3.3049944e-06) triclinic box = (-9.4497266 -8.1837053 -12.280663) to (9.4497266 8.1837053 12.280663) with tilt (4.0752495e-14 -1.178752e-13 -3.3049944e-06) triclinic box = (-9.4497266 -8.1837053 -12.280663) to (9.4497266 8.1837053 12.280663) with tilt (4.0752495e-14 -1.178752e-13 -3.3058235e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052737 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021215189 estimated relative force accuracy = 6.3888912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.14379111 -1.3014152 10702.037 10702.088 8277.8935 -3.5932468e-09 8.6378534e-09 0.0058396603 -30.011348 10562.089 10562.14 8169.6457 -3.5462589e-09 8.5248985e-09 0.0057632966 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4520968 -8.1837053 -12.280663) to (9.4520968 8.1837053 12.280663) with tilt (4.0752495e-14 -1.178752e-13 -3.3058235e-06) triclinic box = (-9.4520968 -8.1857579 -12.280663) to (9.4520968 8.1857579 12.280663) with tilt (4.0752495e-14 -1.178752e-13 -3.3058235e-06) triclinic box = (-9.4520968 -8.1857579 -12.283743) to (9.4520968 8.1857579 12.283743) with tilt (4.0752495e-14 -1.178752e-13 -3.3058235e-06) triclinic box = (-9.4520968 -8.1857579 -12.283743) to (9.4520968 8.1857579 12.283743) with tilt (4.0762717e-14 -1.178752e-13 -3.3058235e-06) triclinic box = (-9.4520968 -8.1857579 -12.283743) to (9.4520968 8.1857579 12.283743) with tilt (4.0762717e-14 -1.1790477e-13 -3.3058235e-06) triclinic box = (-9.4520968 -8.1857579 -12.283743) to (9.4520968 8.1857579 12.283743) with tilt (4.0762717e-14 -1.1790477e-13 -3.3066527e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051375 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021230417 estimated relative force accuracy = 6.3934769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.13271391 -1.3014933 9914.4129 9914.4623 7209.0353 -3.4635368e-09 9.8509887e-09 0.0060026089 -30.013148 9784.7648 9784.8135 7114.7647 -3.4182451e-09 9.7221699e-09 0.0059241144 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4544669 -8.1857579 -12.283743) to (9.4544669 8.1857579 12.283743) with tilt (4.0762717e-14 -1.1790477e-13 -3.3066527e-06) triclinic box = (-9.4544669 -8.1878105 -12.283743) to (9.4544669 8.1878105 12.283743) with tilt (4.0762717e-14 -1.1790477e-13 -3.3066527e-06) triclinic box = (-9.4544669 -8.1878105 -12.286823) to (9.4544669 8.1878105 12.286823) with tilt (4.0762717e-14 -1.1790477e-13 -3.3066527e-06) triclinic box = (-9.4544669 -8.1878105 -12.286823) to (9.4544669 8.1878105 12.286823) with tilt (4.0772938e-14 -1.1790477e-13 -3.3066527e-06) triclinic box = (-9.4544669 -8.1878105 -12.286823) to (9.4544669 8.1878105 12.286823) with tilt (4.0772938e-14 -1.1793433e-13 -3.3066527e-06) triclinic box = (-9.4544669 -8.1878105 -12.286823) to (9.4544669 8.1878105 12.286823) with tilt (4.0772938e-14 -1.1793433e-13 -3.3074818e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050014 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021245653 estimated relative force accuracy = 6.3980652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.12163516 -1.3015641 9127.7224 9127.7686 6141.4447 -3.2908488e-09 1.1323641e-08 0.0058706778 -30.014781 9008.3616 9008.4072 6061.1347 -3.2478153e-09 1.1175565e-08 0.0057939085 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.456837 -8.1878105 -12.286823) to (9.456837 8.1878105 12.286823) with tilt (4.0772938e-14 -1.1793433e-13 -3.3074818e-06) triclinic box = (-9.456837 -8.1898631 -12.286823) to (9.456837 8.1898631 12.286823) with tilt (4.0772938e-14 -1.1793433e-13 -3.3074818e-06) triclinic box = (-9.456837 -8.1898631 -12.289903) to (9.456837 8.1898631 12.289903) with tilt (4.0772938e-14 -1.1793433e-13 -3.3074818e-06) triclinic box = (-9.456837 -8.1898631 -12.289903) to (9.456837 8.1898631 12.289903) with tilt (4.0783159e-14 -1.1793433e-13 -3.3074818e-06) triclinic box = (-9.456837 -8.1898631 -12.289903) to (9.456837 8.1898631 12.289903) with tilt (4.0783159e-14 -1.179639e-13 -3.3074818e-06) triclinic box = (-9.456837 -8.1898631 -12.289903) to (9.456837 8.1898631 12.289903) with tilt (4.0783159e-14 -1.179639e-13 -3.308311e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048652 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021260897 estimated relative force accuracy = 6.402656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.11055527 -1.3016279 8341.9516 8341.9935 5075.1139 -3.20715e-09 1.2906132e-08 0.0059417168 -30.016253 8232.8661 8232.9075 5008.748 -3.165211e-09 1.2737362e-08 0.0058640186 Loop time of 8.52e-07 on 1 procs for 0 steps with 432 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4592072 -8.1898631 -12.289903) to (9.4592072 8.1898631 12.289903) with tilt (4.0783159e-14 -1.179639e-13 -3.308311e-06) triclinic box = (-9.4592072 -8.1919157 -12.289903) to (9.4592072 8.1919157 12.289903) with tilt (4.0783159e-14 -1.179639e-13 -3.308311e-06) triclinic box = (-9.4592072 -8.1919157 -12.292983) to (9.4592072 8.1919157 12.292983) with tilt (4.0783159e-14 -1.179639e-13 -3.308311e-06) triclinic box = (-9.4592072 -8.1919157 -12.292983) to (9.4592072 8.1919157 12.292983) with tilt (4.0793381e-14 -1.179639e-13 -3.308311e-06) triclinic box = (-9.4592072 -8.1919157 -12.292983) to (9.4592072 8.1919157 12.292983) with tilt (4.0793381e-14 -1.1799346e-13 -3.308311e-06) triclinic box = (-9.4592072 -8.1919157 -12.292983) to (9.4592072 8.1919157 12.292983) with tilt (4.0793381e-14 -1.1799346e-13 -3.3091401e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047291 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002127615 estimated relative force accuracy = 6.4072494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.099473849 -1.301684 7557.1956 7557.2339 4010.1254 -3.1869151e-09 1.3999144e-08 0.0058827357 -30.017545 7458.3722 7458.41 3957.6861 -3.1452406e-09 1.3816081e-08 0.0058058088 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4615773 -8.1919157 -12.292983) to (9.4615773 8.1919157 12.292983) with tilt (4.0793381e-14 -1.1799346e-13 -3.3091401e-06) triclinic box = (-9.4615773 -8.1939683 -12.292983) to (9.4615773 8.1939683 12.292983) with tilt (4.0793381e-14 -1.1799346e-13 -3.3091401e-06) triclinic box = (-9.4615773 -8.1939683 -12.296063) to (9.4615773 8.1939683 12.296063) with tilt (4.0793381e-14 -1.1799346e-13 -3.3091401e-06) triclinic box = (-9.4615773 -8.1939683 -12.296063) to (9.4615773 8.1939683 12.296063) with tilt (4.0803602e-14 -1.1799346e-13 -3.3091401e-06) triclinic box = (-9.4615773 -8.1939683 -12.296063) to (9.4615773 8.1939683 12.296063) with tilt (4.0803602e-14 -1.1802303e-13 -3.3091401e-06) triclinic box = (-9.4615773 -8.1939683 -12.296063) to (9.4615773 8.1939683 12.296063) with tilt (4.0803602e-14 -1.1802303e-13 -3.3099693e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045929 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021291412 estimated relative force accuracy = 6.4118454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.088391047 -1.3017333 6773.3176 6773.3529 2946.3362 -3.1806702e-09 1.4756053e-08 0.0057575669 -30.018684 6684.7447 6684.7796 2907.8077 -3.1390774e-09 1.4563092e-08 0.0056822767 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4639474 -8.1939683 -12.296063) to (9.4639474 8.1939683 12.296063) with tilt (4.0803602e-14 -1.1802303e-13 -3.3099693e-06) triclinic box = (-9.4639474 -8.1960209 -12.296063) to (9.4639474 8.1960209 12.296063) with tilt (4.0803602e-14 -1.1802303e-13 -3.3099693e-06) triclinic box = (-9.4639474 -8.1960209 -12.299144) to (9.4639474 8.1960209 12.299144) with tilt (4.0803602e-14 -1.1802303e-13 -3.3099693e-06) triclinic box = (-9.4639474 -8.1960209 -12.299144) to (9.4639474 8.1960209 12.299144) with tilt (4.0813823e-14 -1.1802303e-13 -3.3099693e-06) triclinic box = (-9.4639474 -8.1960209 -12.299144) to (9.4639474 8.1960209 12.299144) with tilt (4.0813823e-14 -1.1805259e-13 -3.3099693e-06) triclinic box = (-9.4639474 -8.1960209 -12.299144) to (9.4639474 8.1960209 12.299144) with tilt (4.0813823e-14 -1.1805259e-13 -3.3107984e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044568 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021306682 estimated relative force accuracy = 6.4164439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.077306974 -1.3017751 5990.4347 5990.4665 1883.8649 -3.1676135e-09 1.5410716e-08 0.0059423701 -30.019647 5912.0994 5912.1308 1859.2301 -3.1261915e-09 1.5209194e-08 0.0058646633 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4663176 -8.1960209 -12.299144) to (9.4663176 8.1960209 12.299144) with tilt (4.0813823e-14 -1.1805259e-13 -3.3107984e-06) triclinic box = (-9.4663176 -8.1980735 -12.299144) to (9.4663176 8.1980735 12.299144) with tilt (4.0813823e-14 -1.1805259e-13 -3.3107984e-06) triclinic box = (-9.4663176 -8.1980735 -12.302224) to (9.4663176 8.1980735 12.302224) with tilt (4.0813823e-14 -1.1805259e-13 -3.3107984e-06) triclinic box = (-9.4663176 -8.1980735 -12.302224) to (9.4663176 8.1980735 12.302224) with tilt (4.0824045e-14 -1.1805259e-13 -3.3107984e-06) triclinic box = (-9.4663176 -8.1980735 -12.302224) to (9.4663176 8.1980735 12.302224) with tilt (4.0824045e-14 -1.1808216e-13 -3.3107984e-06) triclinic box = (-9.4663176 -8.1980735 -12.302224) to (9.4663176 8.1980735 12.302224) with tilt (4.0824045e-14 -1.1808216e-13 -3.3116276e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043207 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002132196 estimated relative force accuracy = 6.421045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.066221532 -1.3018098 5208.4546 5208.4844 822.64371 -3.1878262e-09 1.6268029e-08 0.0058095132 -30.020448 5140.3451 5140.3744 811.88621 -3.1461398e-09 1.6055297e-08 0.0057335437 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4686877 -8.1980735 -12.302224) to (9.4686877 8.1980735 12.302224) with tilt (4.0824045e-14 -1.1808216e-13 -3.3116276e-06) triclinic box = (-9.4686877 -8.2001261 -12.302224) to (9.4686877 8.2001261 12.302224) with tilt (4.0824045e-14 -1.1808216e-13 -3.3116276e-06) triclinic box = (-9.4686877 -8.2001261 -12.305304) to (9.4686877 8.2001261 12.305304) with tilt (4.0824045e-14 -1.1808216e-13 -3.3116276e-06) triclinic box = (-9.4686877 -8.2001261 -12.305304) to (9.4686877 8.2001261 12.305304) with tilt (4.0834266e-14 -1.1808216e-13 -3.3116276e-06) triclinic box = (-9.4686877 -8.2001261 -12.305304) to (9.4686877 8.2001261 12.305304) with tilt (4.0834266e-14 -1.1811172e-13 -3.3116276e-06) triclinic box = (-9.4686877 -8.2001261 -12.305304) to (9.4686877 8.2001261 12.305304) with tilt (4.0834266e-14 -1.1811172e-13 -3.3124567e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041846 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021337247 estimated relative force accuracy = 6.4256486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.055134684 -1.3018372 4427.4438 4427.4695 -237.29206 -3.1510557e-09 1.6802247e-08 0.0056748978 -30.02108 4369.5473 4369.5726 -234.18905 -3.1098502e-09 1.6582529e-08 0.0056006887 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4710578 -8.2001261 -12.305304) to (9.4710578 8.2001261 12.305304) with tilt (4.0834266e-14 -1.1811172e-13 -3.3124567e-06) triclinic box = (-9.4710578 -8.2021787 -12.305304) to (9.4710578 8.2021787 12.305304) with tilt (4.0834266e-14 -1.1811172e-13 -3.3124567e-06) triclinic box = (-9.4710578 -8.2021787 -12.308384) to (9.4710578 8.2021787 12.308384) with tilt (4.0834266e-14 -1.1811172e-13 -3.3124567e-06) triclinic box = (-9.4710578 -8.2021787 -12.308384) to (9.4710578 8.2021787 12.308384) with tilt (4.0844487e-14 -1.1811172e-13 -3.3124567e-06) triclinic box = (-9.4710578 -8.2021787 -12.308384) to (9.4710578 8.2021787 12.308384) with tilt (4.0844487e-14 -1.1814129e-13 -3.3124567e-06) triclinic box = (-9.4710578 -8.2021787 -12.308384) to (9.4710578 8.2021787 12.308384) with tilt (4.0844487e-14 -1.1814129e-13 -3.3132859e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040485 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021352543 estimated relative force accuracy = 6.4302548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.044046561 -1.3018574 3647.3663 3647.3893 -1295.9978 -3.0832097e-09 1.7225029e-08 0.0057434534 -30.021546 3599.6707 3599.6934 -1279.0503 -3.0428914e-09 1.6999782e-08 0.0056683477 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.473428 -8.2021787 -12.308384) to (9.473428 8.2021787 12.308384) with tilt (4.0844487e-14 -1.1814129e-13 -3.3132859e-06) triclinic box = (-9.473428 -8.2042313 -12.308384) to (9.473428 8.2042313 12.308384) with tilt (4.0844487e-14 -1.1814129e-13 -3.3132859e-06) triclinic box = (-9.473428 -8.2042313 -12.311464) to (9.473428 8.2042313 12.311464) with tilt (4.0844487e-14 -1.1814129e-13 -3.3132859e-06) triclinic box = (-9.473428 -8.2042313 -12.311464) to (9.473428 8.2042313 12.311464) with tilt (4.0854709e-14 -1.1814129e-13 -3.3132859e-06) triclinic box = (-9.473428 -8.2042313 -12.311464) to (9.473428 8.2042313 12.311464) with tilt (4.0854709e-14 -1.1817085e-13 -3.3132859e-06) triclinic box = (-9.473428 -8.2042313 -12.311464) to (9.473428 8.2042313 12.311464) with tilt (4.0854709e-14 -1.1817085e-13 -3.314115e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039124 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021367847 estimated relative force accuracy = 6.4348636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.032956989 -1.3018704 2868.21 2868.2289 -2353.4054 -3.0383893e-09 1.7617396e-08 0.005529126 -30.021845 2830.7031 2830.7218 -2322.6305 -2.9986571e-09 1.7387018e-08 0.0054568231 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4757981 -8.2042313 -12.311464) to (9.4757981 8.2042313 12.311464) with tilt (4.0854709e-14 -1.1817085e-13 -3.314115e-06) triclinic box = (-9.4757981 -8.2062839 -12.311464) to (9.4757981 8.2062839 12.311464) with tilt (4.0854709e-14 -1.1817085e-13 -3.314115e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.0854709e-14 -1.1817085e-13 -3.314115e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.086493e-14 -1.1817085e-13 -3.314115e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.086493e-14 -1.1820042e-13 -3.314115e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.086493e-14 -1.1820042e-13 -3.3149442e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037763 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021383159 estimated relative force accuracy = 6.4394749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.021866209 -1.3018761 2090.0029 2090.0188 -3409.5797 -3.0594742e-09 1.8422179e-08 0.0056279467 -30.021976 2062.6724 2062.6882 -3364.9935 -3.0194663e-09 1.8181277e-08 0.0055543515 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4781682 -8.2062839 -12.314544) to (9.4781682 8.2062839 12.314544) with tilt (4.086493e-14 -1.1820042e-13 -3.3149442e-06) triclinic box = (-9.4781682 -8.2083364 -12.314544) to (9.4781682 8.2083364 12.314544) with tilt (4.086493e-14 -1.1820042e-13 -3.3149442e-06) triclinic box = (-9.4781682 -8.2083364 -12.317625) to (9.4781682 8.2083364 12.317625) with tilt (4.086493e-14 -1.1820042e-13 -3.3149442e-06) triclinic box = (-9.4781682 -8.2083364 -12.317625) to (9.4781682 8.2083364 12.317625) with tilt (4.0875151e-14 -1.1820042e-13 -3.3149442e-06) triclinic box = (-9.4781682 -8.2083364 -12.317625) to (9.4781682 8.2083364 12.317625) with tilt (4.0875151e-14 -1.1822998e-13 -3.3149442e-06) triclinic box = (-9.4781682 -8.2083364 -12.317625) to (9.4781682 8.2083364 12.317625) with tilt (4.0875151e-14 -1.1822998e-13 -3.3157733e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036402 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002139848 estimated relative force accuracy = 6.4440888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.010773962 -1.3018746 1312.7119 1312.7246 -4464.4753 -3.0224625e-09 1.9521666e-08 0.0053714882 -30.021942 1295.5459 1295.5585 -4406.0946 -2.9829386e-09 1.9266387e-08 0.0053012467 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4805384 -8.2083364 -12.317625) to (9.4805384 8.2083364 12.317625) with tilt (4.0875151e-14 -1.1822998e-13 -3.3157733e-06) triclinic box = (-9.4805384 -8.210389 -12.317625) to (9.4805384 8.210389 12.317625) with tilt (4.0875151e-14 -1.1822998e-13 -3.3157733e-06) triclinic box = (-9.4805384 -8.210389 -12.320705) to (9.4805384 8.210389 12.320705) with tilt (4.0875151e-14 -1.1822998e-13 -3.3157733e-06) triclinic box = (-9.4805384 -8.210389 -12.320705) to (9.4805384 8.210389 12.320705) with tilt (4.0885373e-14 -1.1822998e-13 -3.3157733e-06) triclinic box = (-9.4805384 -8.210389 -12.320705) to (9.4805384 8.210389 12.320705) with tilt (4.0885373e-14 -1.1825955e-13 -3.3157733e-06) triclinic box = (-9.4805384 -8.210389 -12.320705) to (9.4805384 8.210389 12.320705) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035042 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002141381 estimated relative force accuracy = 6.4487053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.0003707898 -1.3018659 536.3651 536.3751 -5518.1295 -3.0185727e-09 2.066982e-08 0.0058458719 -30.021741 529.35119 529.36106 -5445.9704 -2.9790996e-09 2.0399526e-08 0.005769427 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4829085 -8.210389 -12.320705) to (9.4829085 8.210389 12.320705) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4829085 -8.2124416 -12.320705) to (9.4829085 8.2124416 12.320705) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4829085 -8.2124416 -12.323785) to (9.4829085 8.2124416 12.323785) with tilt (4.0885373e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4829085 -8.2124416 -12.323785) to (9.4829085 8.2124416 12.323785) with tilt (4.0895594e-14 -1.1825955e-13 -3.3166025e-06) triclinic box = (-9.4829085 -8.2124416 -12.323785) to (9.4829085 8.2124416 12.323785) with tilt (4.0895594e-14 -1.1828911e-13 -3.3166025e-06) triclinic box = (-9.4829085 -8.2124416 -12.323785) to (9.4829085 8.2124416 12.323785) with tilt (4.0895594e-14 -1.1828911e-13 -3.3174316e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033681 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021429148 estimated relative force accuracy = 6.4533243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.01146529 -1.3018499 -239.04537 -239.03998 -6570.5266 -2.9851049e-09 2.20024e-08 0.0053255307 -30.021371 -235.91944 -235.91412 -6484.6055 -2.9460695e-09 2.171468e-08 0.0052558901 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4852786 -8.2124416 -12.323785) to (9.4852786 8.2124416 12.323785) with tilt (4.0895594e-14 -1.1828911e-13 -3.3174316e-06) triclinic box = (-9.4852786 -8.2144942 -12.323785) to (9.4852786 8.2144942 12.323785) with tilt (4.0895594e-14 -1.1828911e-13 -3.3174316e-06) triclinic box = (-9.4852786 -8.2144942 -12.326865) to (9.4852786 8.2144942 12.326865) with tilt (4.0895594e-14 -1.1828911e-13 -3.3174316e-06) triclinic box = (-9.4852786 -8.2144942 -12.326865) to (9.4852786 8.2144942 12.326865) with tilt (4.0905815e-14 -1.1828911e-13 -3.3174316e-06) triclinic box = (-9.4852786 -8.2144942 -12.326865) to (9.4852786 8.2144942 12.326865) with tilt (4.0905815e-14 -1.1831868e-13 -3.3174316e-06) triclinic box = (-9.4852786 -8.2144942 -12.326865) to (9.4852786 8.2144942 12.326865) with tilt (4.0905815e-14 -1.1831868e-13 -3.3182608e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032321 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021444495 estimated relative force accuracy = 6.4579459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.022560973 -1.3018269 -1013.5698 -1013.5673 -7621.6946 -2.933135e-09 2.2647614e-08 0.0058154055 -30.020843 -1000.3157 -1000.3132 -7522.0277 -2.8947791e-09 2.2351457e-08 0.005739359 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4876488 -8.2144942 -12.326865) to (9.4876488 8.2144942 12.326865) with tilt (4.0905815e-14 -1.1831868e-13 -3.3182608e-06) triclinic box = (-9.4876488 -8.2165468 -12.326865) to (9.4876488 8.2165468 12.326865) with tilt (4.0905815e-14 -1.1831868e-13 -3.3182608e-06) triclinic box = (-9.4876488 -8.2165468 -12.329945) to (9.4876488 8.2165468 12.329945) with tilt (4.0905815e-14 -1.1831868e-13 -3.3182608e-06) triclinic box = (-9.4876488 -8.2165468 -12.329945) to (9.4876488 8.2165468 12.329945) with tilt (4.0916037e-14 -1.1831868e-13 -3.3182608e-06) triclinic box = (-9.4876488 -8.2165468 -12.329945) to (9.4876488 8.2165468 12.329945) with tilt (4.0916037e-14 -1.1834824e-13 -3.3182608e-06) triclinic box = (-9.4876488 -8.2165468 -12.329945) to (9.4876488 8.2165468 12.329945) with tilt (4.0916037e-14 -1.1834824e-13 -3.3190899e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703096 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002145985 estimated relative force accuracy = 6.46257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.033658132 -1.3017963 -1787.1253 -1787.1261 -8671.5557 -2.9001481e-09 2.3464333e-08 0.0050912865 -30.020136 -1763.7556 -1763.7563 -8558.1601 -2.8622236e-09 2.3157496e-08 0.0050247091 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4900189 -8.2165468 -12.329945) to (9.4900189 8.2165468 12.329945) with tilt (4.0916037e-14 -1.1834824e-13 -3.3190899e-06) triclinic box = (-9.4900189 -8.2185994 -12.329945) to (9.4900189 8.2185994 12.329945) with tilt (4.0916037e-14 -1.1834824e-13 -3.3190899e-06) triclinic box = (-9.4900189 -8.2185994 -12.333026) to (9.4900189 8.2185994 12.333026) with tilt (4.0916037e-14 -1.1834824e-13 -3.3190899e-06) triclinic box = (-9.4900189 -8.2185994 -12.333026) to (9.4900189 8.2185994 12.333026) with tilt (4.0926258e-14 -1.1834824e-13 -3.3190899e-06) triclinic box = (-9.4900189 -8.2185994 -12.333026) to (9.4900189 8.2185994 12.333026) with tilt (4.0926258e-14 -1.1837781e-13 -3.3190899e-06) triclinic box = (-9.4900189 -8.2185994 -12.333026) to (9.4900189 8.2185994 12.333026) with tilt (4.0926258e-14 -1.1837781e-13 -3.3199191e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270296 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021475213 estimated relative force accuracy = 6.4671967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.044756469 -1.3017588 -2559.768 -2559.7717 -9720.2634 -2.8660123e-09 2.4113946e-08 0.0057800879 -30.019272 -2526.2946 -2526.2982 -9593.1541 -2.8285343e-09 2.3798614e-08 0.0057045032 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.492389 -8.2185994 -12.333026) to (9.492389 8.2185994 12.333026) with tilt (4.0926258e-14 -1.1837781e-13 -3.3199191e-06) triclinic box = (-9.492389 -8.220652 -12.333026) to (9.492389 8.220652 12.333026) with tilt (4.0926258e-14 -1.1837781e-13 -3.3199191e-06) triclinic box = (-9.492389 -8.220652 -12.336106) to (9.492389 8.220652 12.336106) with tilt (4.0926258e-14 -1.1837781e-13 -3.3199191e-06) triclinic box = (-9.492389 -8.220652 -12.336106) to (9.492389 8.220652 12.336106) with tilt (4.0936479e-14 -1.1837781e-13 -3.3199191e-06) triclinic box = (-9.492389 -8.220652 -12.336106) to (9.492389 8.220652 12.336106) with tilt (4.0936479e-14 -1.1840737e-13 -3.3199191e-06) triclinic box = (-9.492389 -8.220652 -12.336106) to (9.492389 8.220652 12.336106) with tilt (4.0936479e-14 -1.1840737e-13 -3.3207482e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702824 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021490586 estimated relative force accuracy = 6.471826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.055856181 -1.301714 -3331.5075 -3331.5137 -10767.657 -2.8407262e-09 2.4784574e-08 0.0051601083 -30.018239 -3287.9422 -3287.9484 -10626.851 -2.8035788e-09 2.4460472e-08 0.005092631 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4947592 -8.220652 -12.336106) to (9.4947592 8.220652 12.336106) with tilt (4.0936479e-14 -1.1840737e-13 -3.3207482e-06) triclinic box = (-9.4947592 -8.2227046 -12.336106) to (9.4947592 8.2227046 12.336106) with tilt (4.0936479e-14 -1.1840737e-13 -3.3207482e-06) triclinic box = (-9.4947592 -8.2227046 -12.339186) to (9.4947592 8.2227046 12.339186) with tilt (4.0936479e-14 -1.1840737e-13 -3.3207482e-06) triclinic box = (-9.4947592 -8.2227046 -12.339186) to (9.4947592 8.2227046 12.339186) with tilt (4.0946701e-14 -1.1840737e-13 -3.3207482e-06) triclinic box = (-9.4947592 -8.2227046 -12.339186) to (9.4947592 8.2227046 12.339186) with tilt (4.0946701e-14 -1.1843694e-13 -3.3207482e-06) triclinic box = (-9.4947592 -8.2227046 -12.339186) to (9.4947592 8.2227046 12.339186) with tilt (4.0946701e-14 -1.1843694e-13 -3.3215774e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702688 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021505966 estimated relative force accuracy = 6.4764579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.06695712 -1.301662 -4102.3293 -4102.3391 -11813.828 -2.7440144e-09 2.5565205e-08 0.0058468167 -30.017039 -4048.6843 -4048.6939 -11659.342 -2.7081317e-09 2.5230896e-08 0.0057703595 Loop time of 6.42e-07 on 1 procs for 0 steps with 432 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4971293 -8.2227046 -12.339186) to (9.4971293 8.2227046 12.339186) with tilt (4.0946701e-14 -1.1843694e-13 -3.3215774e-06) triclinic box = (-9.4971293 -8.2247572 -12.339186) to (9.4971293 8.2247572 12.339186) with tilt (4.0946701e-14 -1.1843694e-13 -3.3215774e-06) triclinic box = (-9.4971293 -8.2247572 -12.342266) to (9.4971293 8.2247572 12.342266) with tilt (4.0946701e-14 -1.1843694e-13 -3.3215774e-06) triclinic box = (-9.4971293 -8.2247572 -12.342266) to (9.4971293 8.2247572 12.342266) with tilt (4.0956922e-14 -1.1843694e-13 -3.3215774e-06) triclinic box = (-9.4971293 -8.2247572 -12.342266) to (9.4971293 8.2247572 12.342266) with tilt (4.0956922e-14 -1.184665e-13 -3.3215774e-06) triclinic box = (-9.4971293 -8.2247572 -12.342266) to (9.4971293 8.2247572 12.342266) with tilt (4.0956922e-14 -1.184665e-13 -3.3224065e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702552 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021521355 estimated relative force accuracy = 6.4810923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.078059444 -1.3016028 -4872.2001 -4872.2136 -12858.777 -2.6038541e-09 2.6593151e-08 0.0052600984 -30.015673 -4808.4876 -4808.501 -12690.626 -2.5698042e-09 2.6245399e-08 0.0051913135 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4994994 -8.2247572 -12.342266) to (9.4994994 8.2247572 12.342266) with tilt (4.0956922e-14 -1.184665e-13 -3.3224065e-06) triclinic box = (-9.4994994 -8.2268098 -12.342266) to (9.4994994 8.2268098 12.342266) with tilt (4.0956922e-14 -1.184665e-13 -3.3224065e-06) triclinic box = (-9.4994994 -8.2268098 -12.345346) to (9.4994994 8.2268098 12.345346) with tilt (4.0956922e-14 -1.184665e-13 -3.3224065e-06) triclinic box = (-9.4994994 -8.2268098 -12.345346) to (9.4994994 8.2268098 12.345346) with tilt (4.0967143e-14 -1.184665e-13 -3.3224065e-06) triclinic box = (-9.4994994 -8.2268098 -12.345346) to (9.4994994 8.2268098 12.345346) with tilt (4.0967143e-14 -1.1849607e-13 -3.3224065e-06) triclinic box = (-9.4994994 -8.2268098 -12.345346) to (9.4994994 8.2268098 12.345346) with tilt (4.0967143e-14 -1.1849607e-13 -3.3232357e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702416 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021536753 estimated relative force accuracy = 6.4857293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.089162984 -1.3015362 -5641.1648 -5641.1812 -13902.488 -2.4586999e-09 2.7335916e-08 0.0057326057 -30.014138 -5567.3968 -5567.413 -13720.689 -2.4265481e-09 2.6978451e-08 0.0056576419 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5018696 -8.2268098 -12.345346) to (9.5018696 8.2268098 12.345346) with tilt (4.0967143e-14 -1.1849607e-13 -3.3232357e-06) triclinic box = (-9.5018696 -8.2288624 -12.345346) to (9.5018696 8.2288624 12.345346) with tilt (4.0967143e-14 -1.1849607e-13 -3.3232357e-06) triclinic box = (-9.5018696 -8.2288624 -12.348426) to (9.5018696 8.2288624 12.348426) with tilt (4.0967143e-14 -1.1849607e-13 -3.3232357e-06) triclinic box = (-9.5018696 -8.2288624 -12.348426) to (9.5018696 8.2288624 12.348426) with tilt (4.0977365e-14 -1.1849607e-13 -3.3232357e-06) triclinic box = (-9.5018696 -8.2288624 -12.348426) to (9.5018696 8.2288624 12.348426) with tilt (4.0977365e-14 -1.1852563e-13 -3.3232357e-06) triclinic box = (-9.5018696 -8.2288624 -12.348426) to (9.5018696 8.2288624 12.348426) with tilt (4.0977365e-14 -1.1852563e-13 -3.3240648e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270228 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021552159 estimated relative force accuracy = 6.4903688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.10026782 -1.3014627 -6409.2643 -6409.2836 -14944.936 -2.3558408e-09 2.820095e-08 0.0054501756 -30.012443 -6325.4521 -6325.4711 -14749.505 -2.3250341e-09 2.7832173e-08 0.0053789051 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5042397 -8.2288624 -12.348426) to (9.5042397 8.2288624 12.348426) with tilt (4.0977365e-14 -1.1852563e-13 -3.3240648e-06) triclinic box = (-9.5042397 -8.230915 -12.348426) to (9.5042397 8.230915 12.348426) with tilt (4.0977365e-14 -1.1852563e-13 -3.3240648e-06) triclinic box = (-9.5042397 -8.230915 -12.351507) to (9.5042397 8.230915 12.351507) with tilt (4.0977365e-14 -1.1852563e-13 -3.3240648e-06) triclinic box = (-9.5042397 -8.230915 -12.351507) to (9.5042397 8.230915 12.351507) with tilt (4.0987586e-14 -1.1852563e-13 -3.3240648e-06) triclinic box = (-9.5042397 -8.230915 -12.351507) to (9.5042397 8.230915 12.351507) with tilt (4.0987586e-14 -1.185552e-13 -3.3240648e-06) triclinic box = (-9.5042397 -8.230915 -12.351507) to (9.5042397 8.230915 12.351507) with tilt (4.0987586e-14 -1.185552e-13 -3.324894e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702144 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021567574 estimated relative force accuracy = 6.4950109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.11137389 -1.3013817 -7176.3866 -7176.4087 -15986.188 -2.2722433e-09 2.9145078e-08 0.0055429061 -30.010575 -7082.5429 -7082.5648 -15777.14 -2.2425298e-09 2.8763956e-08 0.005470423 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5066099 -8.230915 -12.351507) to (9.5066099 8.230915 12.351507) with tilt (4.0987586e-14 -1.185552e-13 -3.324894e-06) triclinic box = (-9.5066099 -8.2329676 -12.351507) to (9.5066099 8.2329676 12.351507) with tilt (4.0987586e-14 -1.185552e-13 -3.324894e-06) triclinic box = (-9.5066099 -8.2329676 -12.354587) to (9.5066099 8.2329676 12.354587) with tilt (4.0987586e-14 -1.185552e-13 -3.324894e-06) triclinic box = (-9.5066099 -8.2329676 -12.354587) to (9.5066099 8.2329676 12.354587) with tilt (4.0997808e-14 -1.185552e-13 -3.324894e-06) triclinic box = (-9.5066099 -8.2329676 -12.354587) to (9.5066099 8.2329676 12.354587) with tilt (4.0997808e-14 -1.1858476e-13 -3.324894e-06) triclinic box = (-9.5066099 -8.2329676 -12.354587) to (9.5066099 8.2329676 12.354587) with tilt (4.0997808e-14 -1.1858476e-13 -3.3257231e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702008 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021582997 estimated relative force accuracy = 6.4996556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.12248134 -1.3012936 -7942.6264 -7942.6525 -17026.201 -2.1500325e-09 2.995707e-08 0.0053384252 -30.008544 -7838.7628 -7838.7886 -16803.554 -2.1219171e-09 2.956533e-08 0.005268616 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 398.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.50898 -8.2329676 -12.354587) to (9.50898 8.2329676 12.354587) with tilt (4.0997808e-14 -1.1858476e-13 -3.3257231e-06) triclinic box = (-9.50898 -8.2350202 -12.354587) to (9.50898 8.2350202 12.354587) with tilt (4.0997808e-14 -1.1858476e-13 -3.3257231e-06) triclinic box = (-9.50898 -8.2350202 -12.357667) to (9.50898 8.2350202 12.357667) with tilt (4.0997808e-14 -1.1858476e-13 -3.3257231e-06) triclinic box = (-9.50898 -8.2350202 -12.357667) to (9.50898 8.2350202 12.357667) with tilt (4.1008029e-14 -1.1858476e-13 -3.3257231e-06) triclinic box = (-9.50898 -8.2350202 -12.357667) to (9.50898 8.2350202 12.357667) with tilt (4.1008029e-14 -1.1861433e-13 -3.3257231e-06) triclinic box = (-9.50898 -8.2350202 -12.357667) to (9.50898 8.2350202 12.357667) with tilt (4.1008029e-14 -1.1861433e-13 -3.3265523e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018721 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021598429 estimated relative force accuracy = 6.5043028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.1335899 -1.3011983 -8707.9718 -8708.0008 -18064.987 -2.0313216e-09 3.0794001e-08 0.0055415955 -30.006347 -8594.1 -8594.1286 -17828.756 -2.0047585e-09 3.0391316e-08 0.0054691295 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5113501 -8.2350202 -12.357667) to (9.5113501 8.2350202 12.357667) with tilt (4.1008029e-14 -1.1861433e-13 -3.3265523e-06) triclinic box = (-9.5113501 -8.2370728 -12.357667) to (9.5113501 8.2370728 12.357667) with tilt (4.1008029e-14 -1.1861433e-13 -3.3265523e-06) triclinic box = (-9.5113501 -8.2370728 -12.360747) to (9.5113501 8.2370728 12.360747) with tilt (4.1008029e-14 -1.1861433e-13 -3.3265523e-06) triclinic box = (-9.5113501 -8.2370728 -12.360747) to (9.5113501 8.2370728 12.360747) with tilt (4.101825e-14 -1.1861433e-13 -3.3265523e-06) triclinic box = (-9.5113501 -8.2370728 -12.360747) to (9.5113501 8.2370728 12.360747) with tilt (4.101825e-14 -1.1864389e-13 -3.3265523e-06) triclinic box = (-9.5113501 -8.2370728 -12.360747) to (9.5113501 8.2370728 12.360747) with tilt (4.101825e-14 -1.1864389e-13 -3.3273814e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017361 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002161387 estimated relative force accuracy = 6.5089527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.14469976 -1.3010957 -9472.3752 -9472.4072 -19102.529 -1.9874373e-09 3.2043555e-08 0.0053494731 -30.00398 -9348.5075 -9348.5391 -18852.73 -1.9614481e-09 3.162453e-08 0.0052795195 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5137203 -8.2370728 -12.360747) to (9.5137203 8.2370728 12.360747) with tilt (4.101825e-14 -1.1864389e-13 -3.3273814e-06) triclinic box = (-9.5137203 -8.2391254 -12.360747) to (9.5137203 8.2391254 12.360747) with tilt (4.101825e-14 -1.1864389e-13 -3.3273814e-06) triclinic box = (-9.5137203 -8.2391254 -12.363827) to (9.5137203 8.2391254 12.363827) with tilt (4.101825e-14 -1.1864389e-13 -3.3273814e-06) triclinic box = (-9.5137203 -8.2391254 -12.363827) to (9.5137203 8.2391254 12.363827) with tilt (4.1028472e-14 -1.1864389e-13 -3.3273814e-06) triclinic box = (-9.5137203 -8.2391254 -12.363827) to (9.5137203 8.2391254 12.363827) with tilt (4.1028472e-14 -1.1867346e-13 -3.3273814e-06) triclinic box = (-9.5137203 -8.2391254 -12.363827) to (9.5137203 8.2391254 12.363827) with tilt (4.1028472e-14 -1.1867346e-13 -3.3282106e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016002 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021629319 estimated relative force accuracy = 6.513605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.15581094 -1.3009861 -10235.911 -10235.946 -20138.912 -1.9958418e-09 3.3453069e-08 0.0056259153 -30.001453 -10102.058 -10102.093 -19875.561 -1.9697427e-09 3.3015612e-08 0.0055523467 Loop time of 8.52e-07 on 1 procs for 0 steps with 432 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5160904 -8.2391254 -12.363827) to (9.5160904 8.2391254 12.363827) with tilt (4.1028472e-14 -1.1867346e-13 -3.3282106e-06) triclinic box = (-9.5160904 -8.241178 -12.363827) to (9.5160904 8.241178 12.363827) with tilt (4.1028472e-14 -1.1867346e-13 -3.3282106e-06) triclinic box = (-9.5160904 -8.241178 -12.366907) to (9.5160904 8.241178 12.366907) with tilt (4.1028472e-14 -1.1867346e-13 -3.3282106e-06) triclinic box = (-9.5160904 -8.241178 -12.366907) to (9.5160904 8.241178 12.366907) with tilt (4.1038693e-14 -1.1867346e-13 -3.3282106e-06) triclinic box = (-9.5160904 -8.241178 -12.366907) to (9.5160904 8.241178 12.366907) with tilt (4.1038693e-14 -1.1870302e-13 -3.3282106e-06) triclinic box = (-9.5160904 -8.241178 -12.366907) to (9.5160904 8.241178 12.366907) with tilt (4.1038693e-14 -1.1870302e-13 -3.3290397e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014642 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021644776 estimated relative force accuracy = 6.51826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.16692339 -1.300869 -10998.512 -10998.55 -21173.997 -1.9613547e-09 3.5039219e-08 0.0050347153 -29.998752 -10854.688 -10854.725 -20897.11 -1.9357066e-09 3.4581021e-08 0.0049688777 Loop time of 1.522e-06 on 1 procs for 0 steps with 432 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 | | 1.522e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5184605 -8.241178 -12.366907) to (9.5184605 8.241178 12.366907) with tilt (4.1038693e-14 -1.1870302e-13 -3.3290397e-06) triclinic box = (-9.5184605 -8.2432306 -12.366907) to (9.5184605 8.2432306 12.366907) with tilt (4.1038693e-14 -1.1870302e-13 -3.3290397e-06) triclinic box = (-9.5184605 -8.2432306 -12.369988) to (9.5184605 8.2432306 12.369988) with tilt (4.1038693e-14 -1.1870302e-13 -3.3290397e-06) triclinic box = (-9.5184605 -8.2432306 -12.369988) to (9.5184605 8.2432306 12.369988) with tilt (4.1048914e-14 -1.1870302e-13 -3.3290397e-06) triclinic box = (-9.5184605 -8.2432306 -12.369988) to (9.5184605 8.2432306 12.369988) with tilt (4.1048914e-14 -1.1873259e-13 -3.3290397e-06) triclinic box = (-9.5184605 -8.2432306 -12.369988) to (9.5184605 8.2432306 12.369988) with tilt (4.1048914e-14 -1.1873259e-13 -3.3298689e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013283 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021660242 estimated relative force accuracy = 6.5229175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.17803692 -1.300745 -11760.235 -11760.276 -22207.934 -1.9553864e-09 3.6835256e-08 0.0054341165 -29.995893 -11606.45 -11606.49 -21917.527 -1.9298164e-09 3.6353571e-08 0.005363056 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5208307 -8.2432306 -12.369988) to (9.5208307 8.2432306 12.369988) with tilt (4.1048914e-14 -1.1873259e-13 -3.3298689e-06) triclinic box = (-9.5208307 -8.2452832 -12.369988) to (9.5208307 8.2452832 12.369988) with tilt (4.1048914e-14 -1.1873259e-13 -3.3298689e-06) triclinic box = (-9.5208307 -8.2452832 -12.373068) to (9.5208307 8.2452832 12.373068) with tilt (4.1048914e-14 -1.1873259e-13 -3.3298689e-06) triclinic box = (-9.5208307 -8.2452832 -12.373068) to (9.5208307 8.2452832 12.373068) with tilt (4.1059136e-14 -1.1873259e-13 -3.3298689e-06) triclinic box = (-9.5208307 -8.2452832 -12.373068) to (9.5208307 8.2452832 12.373068) with tilt (4.1059136e-14 -1.1876215e-13 -3.3298689e-06) triclinic box = (-9.5208307 -8.2452832 -12.373068) to (9.5208307 8.2452832 12.373068) with tilt (4.1059136e-14 -1.1876215e-13 -3.330698e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27011924 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021675716 estimated relative force accuracy = 6.5275776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.18915184 -1.3006137 -12521.06 -12521.104 -23240.612 -1.9406994e-09 3.7885671e-08 0.0052583966 -29.992864 -12357.325 -12357.369 -22936.701 -1.9153214e-09 3.739025e-08 0.005189634 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5232008 -8.2452832 -12.373068) to (9.5232008 8.2452832 12.373068) with tilt (4.1059136e-14 -1.1876215e-13 -3.330698e-06) triclinic box = (-9.5232008 -8.2473358 -12.373068) to (9.5232008 8.2473358 12.373068) with tilt (4.1059136e-14 -1.1876215e-13 -3.330698e-06) triclinic box = (-9.5232008 -8.2473358 -12.376148) to (9.5232008 8.2473358 12.376148) with tilt (4.1059136e-14 -1.1876215e-13 -3.330698e-06) triclinic box = (-9.5232008 -8.2473358 -12.376148) to (9.5232008 8.2473358 12.376148) with tilt (4.1069357e-14 -1.1876215e-13 -3.330698e-06) triclinic box = (-9.5232008 -8.2473358 -12.376148) to (9.5232008 8.2473358 12.376148) with tilt (4.1069357e-14 -1.1879172e-13 -3.330698e-06) triclinic box = (-9.5232008 -8.2473358 -12.376148) to (9.5232008 8.2473358 12.376148) with tilt (4.1069357e-14 -1.1879172e-13 -3.3315272e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010565 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021691199 estimated relative force accuracy = 6.5322403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.20026795 -1.300475 -13280.961 -13281.008 -24272.094 -1.8848945e-09 3.8772416e-08 0.0054893484 -29.989666 -13107.289 -13107.336 -23954.694 -1.8602463e-09 3.82654e-08 0.0054175657 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5255709 -8.2473358 -12.376148) to (9.5255709 8.2473358 12.376148) with tilt (4.1069357e-14 -1.1879172e-13 -3.3315272e-06) triclinic box = (-9.5255709 -8.2493884 -12.376148) to (9.5255709 8.2493884 12.376148) with tilt (4.1069357e-14 -1.1879172e-13 -3.3315272e-06) triclinic box = (-9.5255709 -8.2493884 -12.379228) to (9.5255709 8.2493884 12.379228) with tilt (4.1069357e-14 -1.1879172e-13 -3.3315272e-06) triclinic box = (-9.5255709 -8.2493884 -12.379228) to (9.5255709 8.2493884 12.379228) with tilt (4.1079578e-14 -1.1879172e-13 -3.3315272e-06) triclinic box = (-9.5255709 -8.2493884 -12.379228) to (9.5255709 8.2493884 12.379228) with tilt (4.1079578e-14 -1.1882128e-13 -3.3315272e-06) triclinic box = (-9.5255709 -8.2493884 -12.379228) to (9.5255709 8.2493884 12.379228) with tilt (4.1079578e-14 -1.1882128e-13 -3.3323563e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27009206 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021706691 estimated relative force accuracy = 6.5369055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.21138526 -1.3003294 -14039.985 -14040.034 -25302.377 -1.8216294e-09 3.9878633e-08 0.0055215705 -29.986308 -13856.388 -13856.436 -24971.504 -1.7978085e-09 3.9357151e-08 0.0054493664 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5279411 -8.2493884 -12.379228) to (9.5279411 8.2493884 12.379228) with tilt (4.1079578e-14 -1.1882128e-13 -3.3323563e-06) triclinic box = (-9.5279411 -8.251441 -12.379228) to (9.5279411 8.251441 12.379228) with tilt (4.1079578e-14 -1.1882128e-13 -3.3323563e-06) triclinic box = (-9.5279411 -8.251441 -12.382308) to (9.5279411 8.251441 12.382308) with tilt (4.1079578e-14 -1.1882128e-13 -3.3323563e-06) triclinic box = (-9.5279411 -8.251441 -12.382308) to (9.5279411 8.251441 12.382308) with tilt (4.10898e-14 -1.1882128e-13 -3.3323563e-06) triclinic box = (-9.5279411 -8.251441 -12.382308) to (9.5279411 8.251441 12.382308) with tilt (4.10898e-14 -1.1885085e-13 -3.3323563e-06) triclinic box = (-9.5279411 -8.251441 -12.382308) to (9.5279411 8.251441 12.382308) with tilt (4.10898e-14 -1.1885085e-13 -3.3331855e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27007847 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021722191 estimated relative force accuracy = 6.5415733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 358 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0.22250369 -1.3001765 -14798.117 -14798.17 -26331.466 -1.7598838e-09 4.0884999e-08 0.0054164449 -29.982782 -14604.606 -14604.659 -25987.137 -1.7368703e-09 4.0350357e-08 0.0053456155 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138240 ave 138240 max 138240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138240 Ave neighs/atom = 320 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 253.45569424220181531 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-9.4757981 -8.251441 -12.382308) to (9.4757981 8.251441 12.382308) with tilt (4.10898e-14 -1.1885085e-13 -3.3331855e-06) triclinic box = (-9.4757981 -8.2062839 -12.382308) to (9.4757981 8.2062839 12.382308) with tilt (4.10898e-14 -1.1885085e-13 -3.3331855e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.10898e-14 -1.1885085e-13 -3.3331855e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.086493e-14 -1.1885085e-13 -3.3331855e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.086493e-14 -1.1820042e-13 -3.3331855e-06) triclinic box = (-9.4757981 -8.2062839 -12.314544) to (9.4757981 8.2062839 12.314544) with tilt (4.086493e-14 -1.1820042e-13 -3.3149442e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037763 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021383159 estimated relative force accuracy = 6.4394749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 358 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 358 0 -1.3018761 2090.0029 2090.0188 -3409.5797 -1.6010029e-09 4.2194055e-08 0.0056279456 -30.021976 2062.6724 2062.6882 -3364.9935 -1.580067e-09 4.1642294e-08 0.0055543505 366 0 -1.3018989 -0.51804188 -0.51779294 52.532806 -1.8252338e-11 1.6832194e-08 0.0028717086 -30.022502 -0.51126758 -0.5110219 51.845848 -1.8013657e-11 1.6612084e-08 0.002834156 Loop time of 0.138366 on 1 procs for 8 steps with 432 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 = -30.0219764883377 -30.0225015270262 -30.0225015270262 Force two-norm initial, final = 497.54812 5.7989583 Force max component initial, final = 375.95061 5.7983959 Final line search alpha, max atom move = 1.3441659e-07 7.7940061e-07 Iterations, force evaluations = 8 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067075 | 0.067075 | 0.067075 | 0.0 | 48.48 Bond | 0.014997 | 0.014997 | 0.014997 | 0.0 | 10.84 Kspace | 0.021657 | 0.021657 | 0.021657 | 0.0 | 15.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046438 | 0.00046438 | 0.00046438 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8281e-05 | 4.8281e-05 | 4.8281e-05 | 0.0 | 0.03 Other | | 0.03412 | | | 24.66 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036104 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021407119 estimated relative force accuracy = 6.4466904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 366 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 366 0.059247644 -1.3018989 -0.51176048 -0.51150983 52.531865 9.9281183e-11 1.667238e-08 0.0028717172 -30.022501 -0.50506833 -0.50482095 51.84492 9.798291e-11 1.645436e-08 0.0028341645 411 0.00037487216 -1.3019297 487.50177 487.51176 -5108.871 -2.6550639e-09 5.4796468e-09 0.0059906681 -30.023212 481.12684 481.1367 -5042.0636 -2.6203444e-09 5.4079909e-09 0.0059123297 Loop time of 0.203788 on 1 procs for 45 steps with 432 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -30.0225014161875 -30.0232115162122 -30.0232116709833 Force two-norm initial, final = 23.176341 0.13731844 Force max component initial, final = 1.3662831 0.0086447575 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13299 | 0.13299 | 0.13299 | 0.0 | 65.26 Bond | 0.026643 | 0.026643 | 0.026643 | 0.0 | 13.07 Kspace | 0.04266 | 0.04266 | 0.04266 | 0.0 | 20.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094446 | 0.00094446 | 0.00094446 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005446 | | | 0.27 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-9.433276 -8.2105112 -12.307327) to (9.433276 8.2105112 12.307327) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.433276 -8.1694586 -12.307327) to (9.433276 8.1694586 12.307327) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.433276 -8.1694586 -12.24579) to (9.433276 8.1694586 12.24579) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.433276 -8.1694586 -12.24579) to (9.433276 8.1694586 12.24579) with tilt (2.7560891e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.433276 -8.1694586 -12.24579) to (9.433276 8.1694586 12.24579) with tilt (2.7560891e-14 1.9893275e-13 -3.2818472e-06) triclinic box = (-9.433276 -8.1694586 -12.24579) to (9.433276 8.1694586 12.24579) with tilt (2.7560891e-14 1.9893275e-13 -3.2654379e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063331 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021102247 estimated relative force accuracy = 6.354879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.22105602 -1.3008232 16180.443 16180.522 16250.115 -2.4317422e-09 5.3542421e-09 0.0062953739 -29.997696 15968.856 15968.934 16037.617 -2.399943e-09 5.2842261e-09 0.006213051 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4356461 -8.1694586 -12.24579) to (9.4356461 8.1694586 12.24579) with tilt (2.7560891e-14 1.9893275e-13 -3.2654379e-06) triclinic box = (-9.4356461 -8.1715113 -12.24579) to (9.4356461 8.1715113 12.24579) with tilt (2.7560891e-14 1.9893275e-13 -3.2654379e-06) triclinic box = (-9.4356461 -8.1715113 -12.248867) to (9.4356461 8.1715113 12.248867) with tilt (2.7560891e-14 1.9893275e-13 -3.2654379e-06) triclinic box = (-9.4356461 -8.1715113 -12.248867) to (9.4356461 8.1715113 12.248867) with tilt (2.7567815e-14 1.9893275e-13 -3.2654379e-06) triclinic box = (-9.4356461 -8.1715113 -12.248867) to (9.4356461 8.1715113 12.248867) with tilt (2.7567815e-14 1.9898274e-13 -3.2654379e-06) triclinic box = (-9.4356461 -8.1715113 -12.248867) to (9.4356461 8.1715113 12.248867) with tilt (2.7567815e-14 1.9898274e-13 -3.2662584e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061969 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002111741 estimated relative force accuracy = 6.3594452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.21001121 -1.3008408 15417.442 15417.518 15170.85 -2.331587e-09 5.2995031e-09 0.0060833815 -29.998102 15215.832 15215.907 14972.465 -2.3010975e-09 5.2302029e-09 0.0060038308 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4380163 -8.1715113 -12.248867) to (9.4380163 8.1715113 12.248867) with tilt (2.7567815e-14 1.9898274e-13 -3.2662584e-06) triclinic box = (-9.4380163 -8.1735639 -12.248867) to (9.4380163 8.1735639 12.248867) with tilt (2.7567815e-14 1.9898274e-13 -3.2662584e-06) triclinic box = (-9.4380163 -8.1735639 -12.251944) to (9.4380163 8.1735639 12.251944) with tilt (2.7567815e-14 1.9898274e-13 -3.2662584e-06) triclinic box = (-9.4380163 -8.1735639 -12.251944) to (9.4380163 8.1735639 12.251944) with tilt (2.757474e-14 1.9898274e-13 -3.2662584e-06) triclinic box = (-9.4380163 -8.1735639 -12.251944) to (9.4380163 8.1735639 12.251944) with tilt (2.757474e-14 1.9903272e-13 -3.2662584e-06) triclinic box = (-9.4380163 -8.1735639 -12.251944) to (9.4380163 8.1735639 12.251944) with tilt (2.757474e-14 1.9903272e-13 -3.2670789e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060607 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021132581 estimated relative force accuracy = 6.3640141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.19895383 -1.3009635 14623.069 14623.141 14091.892 -2.2033653e-09 5.2294909e-09 0.0060289204 -30.00093 14431.847 14431.918 13907.616 -2.1745525e-09 5.1611063e-09 0.0059500818 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4403865 -8.1735639 -12.251944) to (9.4403865 8.1735639 12.251944) with tilt (2.757474e-14 1.9903272e-13 -3.2670789e-06) triclinic box = (-9.4403865 -8.1756165 -12.251944) to (9.4403865 8.1756165 12.251944) with tilt (2.757474e-14 1.9903272e-13 -3.2670789e-06) triclinic box = (-9.4403865 -8.1756165 -12.255021) to (9.4403865 8.1756165 12.255021) with tilt (2.757474e-14 1.9903272e-13 -3.2670789e-06) triclinic box = (-9.4403865 -8.1756165 -12.255021) to (9.4403865 8.1756165 12.255021) with tilt (2.7581665e-14 1.9903272e-13 -3.2670789e-06) triclinic box = (-9.4403865 -8.1756165 -12.255021) to (9.4403865 8.1756165 12.255021) with tilt (2.7581665e-14 1.990827e-13 -3.2670789e-06) triclinic box = (-9.4403865 -8.1756165 -12.255021) to (9.4403865 8.1756165 12.255021) with tilt (2.7581665e-14 1.990827e-13 -3.2678993e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059245 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021147761 estimated relative force accuracy = 6.3685854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.18789494 -1.3010786 13829.665 13829.734 13014.267 -2.0439793e-09 5.2199324e-09 0.0064195408 -30.003585 13648.818 13648.887 12844.083 -2.0172507e-09 5.1516728e-09 0.0063355942 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4427566 -8.1756165 -12.255021) to (9.4427566 8.1756165 12.255021) with tilt (2.7581665e-14 1.990827e-13 -3.2678993e-06) triclinic box = (-9.4427566 -8.1776691 -12.255021) to (9.4427566 8.1776691 12.255021) with tilt (2.7581665e-14 1.990827e-13 -3.2678993e-06) triclinic box = (-9.4427566 -8.1776691 -12.258098) to (9.4427566 8.1776691 12.258098) with tilt (2.7581665e-14 1.990827e-13 -3.2678993e-06) triclinic box = (-9.4427566 -8.1776691 -12.258098) to (9.4427566 8.1776691 12.258098) with tilt (2.758859e-14 1.990827e-13 -3.2678993e-06) triclinic box = (-9.4427566 -8.1776691 -12.258098) to (9.4427566 8.1776691 12.258098) with tilt (2.758859e-14 1.9913268e-13 -3.2678993e-06) triclinic box = (-9.4427566 -8.1776691 -12.258098) to (9.4427566 8.1776691 12.258098) with tilt (2.758859e-14 1.9913268e-13 -3.2687198e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057883 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021162949 estimated relative force accuracy = 6.3731594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.17683466 -1.3011867 13037.198 13037.265 11937.884 -1.8455704e-09 5.1368572e-09 0.0059717334 -30.006079 12866.714 12866.78 11781.776 -1.8214364e-09 5.0696839e-09 0.0058936426 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4451268 -8.1776691 -12.258098) to (9.4451268 8.1776691 12.258098) with tilt (2.758859e-14 1.9913268e-13 -3.2687198e-06) triclinic box = (-9.4451268 -8.1797218 -12.258098) to (9.4451268 8.1797218 12.258098) with tilt (2.758859e-14 1.9913268e-13 -3.2687198e-06) triclinic box = (-9.4451268 -8.1797218 -12.261175) to (9.4451268 8.1797218 12.261175) with tilt (2.758859e-14 1.9913268e-13 -3.2687198e-06) triclinic box = (-9.4451268 -8.1797218 -12.261175) to (9.4451268 8.1797218 12.261175) with tilt (2.7595515e-14 1.9913268e-13 -3.2687198e-06) triclinic box = (-9.4451268 -8.1797218 -12.261175) to (9.4451268 8.1797218 12.261175) with tilt (2.7595515e-14 1.9918267e-13 -3.2687198e-06) triclinic box = (-9.4451268 -8.1797218 -12.261175) to (9.4451268 8.1797218 12.261175) with tilt (2.7595515e-14 1.9918267e-13 -3.2695403e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056521 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021178146 estimated relative force accuracy = 6.3777359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.16577289 -1.3012874 12245.741 12245.803 10862.84 -1.676537e-09 4.9454186e-09 0.0060299116 -30.008401 12085.607 12085.668 10720.789 -1.6546133e-09 4.8807487e-09 0.00595106 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.447497 -8.1797218 -12.261175) to (9.447497 8.1797218 12.261175) with tilt (2.7595515e-14 1.9918267e-13 -3.2695403e-06) triclinic box = (-9.447497 -8.1817744 -12.261175) to (9.447497 8.1817744 12.261175) with tilt (2.7595515e-14 1.9918267e-13 -3.2695403e-06) triclinic box = (-9.447497 -8.1817744 -12.264251) to (9.447497 8.1817744 12.264251) with tilt (2.7595515e-14 1.9918267e-13 -3.2695403e-06) triclinic box = (-9.447497 -8.1817744 -12.264251) to (9.447497 8.1817744 12.264251) with tilt (2.760244e-14 1.9918267e-13 -3.2695403e-06) triclinic box = (-9.447497 -8.1817744 -12.264251) to (9.447497 8.1817744 12.264251) with tilt (2.760244e-14 1.9923265e-13 -3.2695403e-06) triclinic box = (-9.447497 -8.1817744 -12.264251) to (9.447497 8.1817744 12.264251) with tilt (2.760244e-14 1.9923265e-13 -3.2703607e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055159 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021193352 estimated relative force accuracy = 6.3823149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.15470966 -1.3013809 11455.213 11455.27 9789.0918 -1.5046081e-09 5.3169074e-09 0.0059614213 -30.010557 11305.417 11305.473 9661.0825 -1.4849327e-09 5.2473796e-09 0.0058834654 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4498672 -8.1817744 -12.264251) to (9.4498672 8.1817744 12.264251) with tilt (2.760244e-14 1.9923265e-13 -3.2703607e-06) triclinic box = (-9.4498672 -8.183827 -12.264251) to (9.4498672 8.183827 12.264251) with tilt (2.760244e-14 1.9923265e-13 -3.2703607e-06) triclinic box = (-9.4498672 -8.183827 -12.267328) to (9.4498672 8.183827 12.267328) with tilt (2.760244e-14 1.9923265e-13 -3.2703607e-06) triclinic box = (-9.4498672 -8.183827 -12.267328) to (9.4498672 8.183827 12.267328) with tilt (2.7609365e-14 1.9923265e-13 -3.2703607e-06) triclinic box = (-9.4498672 -8.183827 -12.267328) to (9.4498672 8.183827 12.267328) with tilt (2.7609365e-14 1.9928263e-13 -3.2703607e-06) triclinic box = (-9.4498672 -8.183827 -12.267328) to (9.4498672 8.183827 12.267328) with tilt (2.7609365e-14 1.9928263e-13 -3.2711812e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053798 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021208566 estimated relative force accuracy = 6.3868965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.143645 -1.3014672 10665.631 10665.686 8716.6307 -1.3166282e-09 5.3216976e-09 0.0058049801 -30.012547 10526.159 10526.214 8602.6457 -1.299411e-09 5.2521072e-09 0.0057290699 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4522373 -8.183827 -12.267328) to (9.4522373 8.183827 12.267328) with tilt (2.7609365e-14 1.9928263e-13 -3.2711812e-06) triclinic box = (-9.4522373 -8.1858797 -12.267328) to (9.4522373 8.1858797 12.267328) with tilt (2.7609365e-14 1.9928263e-13 -3.2711812e-06) triclinic box = (-9.4522373 -8.1858797 -12.270405) to (9.4522373 8.1858797 12.270405) with tilt (2.7609365e-14 1.9928263e-13 -3.2711812e-06) triclinic box = (-9.4522373 -8.1858797 -12.270405) to (9.4522373 8.1858797 12.270405) with tilt (2.7616289e-14 1.9928263e-13 -3.2711812e-06) triclinic box = (-9.4522373 -8.1858797 -12.270405) to (9.4522373 8.1858797 12.270405) with tilt (2.7616289e-14 1.9933262e-13 -3.2711812e-06) triclinic box = (-9.4522373 -8.1858797 -12.270405) to (9.4522373 8.1858797 12.270405) with tilt (2.7616289e-14 1.9933262e-13 -3.2720016e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052436 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021223788 estimated relative force accuracy = 6.3914807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.13257891 -1.3015462 9877.0353 9877.0869 7645.4417 -1.1233804e-09 5.3031245e-09 0.0059388242 -30.014369 9747.8759 9747.9268 7545.4643 -1.1086903e-09 5.2337769e-09 0.0058611637 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4546075 -8.1858797 -12.270405) to (9.4546075 8.1858797 12.270405) with tilt (2.7616289e-14 1.9933262e-13 -3.2720016e-06) triclinic box = (-9.4546075 -8.1879323 -12.270405) to (9.4546075 8.1879323 12.270405) with tilt (2.7616289e-14 1.9933262e-13 -3.2720016e-06) triclinic box = (-9.4546075 -8.1879323 -12.273482) to (9.4546075 8.1879323 12.273482) with tilt (2.7616289e-14 1.9933262e-13 -3.2720016e-06) triclinic box = (-9.4546075 -8.1879323 -12.273482) to (9.4546075 8.1879323 12.273482) with tilt (2.7623214e-14 1.9933262e-13 -3.2720016e-06) triclinic box = (-9.4546075 -8.1879323 -12.273482) to (9.4546075 8.1879323 12.273482) with tilt (2.7623214e-14 1.993826e-13 -3.2720016e-06) triclinic box = (-9.4546075 -8.1879323 -12.273482) to (9.4546075 8.1879323 12.273482) with tilt (2.7623214e-14 1.993826e-13 -3.2728221e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051075 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021239019 estimated relative force accuracy = 6.3960674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.12151135 -1.301618 9089.371 9089.4199 6575.5758 -9.0078787e-10 5.2839119e-09 0.0059502676 -30.016024 8970.5117 8970.56 6489.5888 -8.8900851e-10 5.2148156e-09 0.0058724575 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4569777 -8.1879323 -12.273482) to (9.4569777 8.1879323 12.273482) with tilt (2.7623214e-14 1.993826e-13 -3.2728221e-06) triclinic box = (-9.4569777 -8.1899849 -12.273482) to (9.4569777 8.1899849 12.273482) with tilt (2.7623214e-14 1.993826e-13 -3.2728221e-06) triclinic box = (-9.4569777 -8.1899849 -12.276559) to (9.4569777 8.1899849 12.276559) with tilt (2.7623214e-14 1.993826e-13 -3.2728221e-06) triclinic box = (-9.4569777 -8.1899849 -12.276559) to (9.4569777 8.1899849 12.276559) with tilt (2.7630139e-14 1.993826e-13 -3.2728221e-06) triclinic box = (-9.4569777 -8.1899849 -12.276559) to (9.4569777 8.1899849 12.276559) with tilt (2.7630139e-14 1.9943258e-13 -3.2728221e-06) triclinic box = (-9.4569777 -8.1899849 -12.276559) to (9.4569777 8.1899849 12.276559) with tilt (2.7630139e-14 1.9943258e-13 -3.2736426e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049713 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021254258 estimated relative force accuracy = 6.4006567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.11044248 -1.3016827 8302.6456 8302.69 5506.9493 -6.8383966e-10 4.8014833e-09 0.0061147359 -30.017516 8194.0741 8194.1179 5434.9364 -6.7489727e-10 4.7386956e-09 0.0060347752 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4593478 -8.1899849 -12.276559) to (9.4593478 8.1899849 12.276559) with tilt (2.7630139e-14 1.9943258e-13 -3.2736426e-06) triclinic box = (-9.4593478 -8.1920375 -12.276559) to (9.4593478 8.1920375 12.276559) with tilt (2.7630139e-14 1.9943258e-13 -3.2736426e-06) triclinic box = (-9.4593478 -8.1920375 -12.279636) to (9.4593478 8.1920375 12.279636) with tilt (2.7630139e-14 1.9943258e-13 -3.2736426e-06) triclinic box = (-9.4593478 -8.1920375 -12.279636) to (9.4593478 8.1920375 12.279636) with tilt (2.7637064e-14 1.9943258e-13 -3.2736426e-06) triclinic box = (-9.4593478 -8.1920375 -12.279636) to (9.4593478 8.1920375 12.279636) with tilt (2.7637064e-14 1.9948257e-13 -3.2736426e-06) triclinic box = (-9.4593478 -8.1920375 -12.279636) to (9.4593478 8.1920375 12.279636) with tilt (2.7637064e-14 1.9948257e-13 -3.274463e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048352 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021269506 estimated relative force accuracy = 6.4052486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.099372065 -1.3017397 7516.9209 7516.9624 4439.6618 -5.0077462e-10 4.2619349e-09 0.0057978312 -30.01883 7418.6242 7418.6651 4381.6056 -4.9422612e-10 4.2062027e-09 0.0057220145 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.461718 -8.1920375 -12.279636) to (9.461718 8.1920375 12.279636) with tilt (2.7637064e-14 1.9948257e-13 -3.274463e-06) triclinic box = (-9.461718 -8.1940902 -12.279636) to (9.461718 8.1940902 12.279636) with tilt (2.7637064e-14 1.9948257e-13 -3.274463e-06) triclinic box = (-9.461718 -8.1940902 -12.282712) to (9.461718 8.1940902 12.282712) with tilt (2.7637064e-14 1.9948257e-13 -3.274463e-06) triclinic box = (-9.461718 -8.1940902 -12.282712) to (9.461718 8.1940902 12.282712) with tilt (2.7643989e-14 1.9948257e-13 -3.274463e-06) triclinic box = (-9.461718 -8.1940902 -12.282712) to (9.461718 8.1940902 12.282712) with tilt (2.7643989e-14 1.9953255e-13 -3.274463e-06) triclinic box = (-9.461718 -8.1940902 -12.282712) to (9.461718 8.1940902 12.282712) with tilt (2.7643989e-14 1.9953255e-13 -3.2752835e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046991 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021284762 estimated relative force accuracy = 6.409843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.088300315 -1.30179 6732.0783 6732.1165 3373.607 -3.2569779e-10 3.7344174e-09 0.0060100922 -30.01999 6644.0447 6644.0824 3329.4913 -3.2143873e-10 3.6855834e-09 0.0059314998 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4640882 -8.1940902 -12.282712) to (9.4640882 8.1940902 12.282712) with tilt (2.7643989e-14 1.9953255e-13 -3.2752835e-06) triclinic box = (-9.4640882 -8.1961428 -12.282712) to (9.4640882 8.1961428 12.282712) with tilt (2.7643989e-14 1.9953255e-13 -3.2752835e-06) triclinic box = (-9.4640882 -8.1961428 -12.285789) to (9.4640882 8.1961428 12.285789) with tilt (2.7643989e-14 1.9953255e-13 -3.2752835e-06) triclinic box = (-9.4640882 -8.1961428 -12.285789) to (9.4640882 8.1961428 12.285789) with tilt (2.7650914e-14 1.9953255e-13 -3.2752835e-06) triclinic box = (-9.4640882 -8.1961428 -12.285789) to (9.4640882 8.1961428 12.285789) with tilt (2.7650914e-14 1.9958253e-13 -3.2752835e-06) triclinic box = (-9.4640882 -8.1961428 -12.285789) to (9.4640882 8.1961428 12.285789) with tilt (2.7650914e-14 1.9958253e-13 -3.2761039e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045629 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021300027 estimated relative force accuracy = 6.4144399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.077227117 -1.3018326 5948.2388 5948.2733 2308.8561 -1.1547172e-10 3.2605053e-09 0.0056754746 -30.020973 5870.4553 5870.4893 2278.6639 -1.1396172e-10 3.2178685e-09 0.005601258 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4664583 -8.1961428 -12.285789) to (9.4664583 8.1961428 12.285789) with tilt (2.7650914e-14 1.9958253e-13 -3.2761039e-06) triclinic box = (-9.4664583 -8.1981954 -12.285789) to (9.4664583 8.1981954 12.285789) with tilt (2.7650914e-14 1.9958253e-13 -3.2761039e-06) triclinic box = (-9.4664583 -8.1981954 -12.288866) to (9.4664583 8.1981954 12.288866) with tilt (2.7650914e-14 1.9958253e-13 -3.2761039e-06) triclinic box = (-9.4664583 -8.1981954 -12.288866) to (9.4664583 8.1981954 12.288866) with tilt (2.7657838e-14 1.9958253e-13 -3.2761039e-06) triclinic box = (-9.4664583 -8.1981954 -12.288866) to (9.4664583 8.1981954 12.288866) with tilt (2.7657838e-14 1.9963252e-13 -3.2761039e-06) triclinic box = (-9.4664583 -8.1981954 -12.288866) to (9.4664583 8.1981954 12.288866) with tilt (2.7657838e-14 1.9963252e-13 -3.2769244e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044268 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021315301 estimated relative force accuracy = 6.4190394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.066152567 -1.3018683 5165.3057 5165.336 1245.376 9.0204406e-11 2.9834202e-09 0.0061180832 -30.021796 5097.7604 5097.7903 1229.0906 8.9024827e-11 2.9444068e-09 0.0060380787 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4688285 -8.1981954 -12.288866) to (9.4688285 8.1981954 12.288866) with tilt (2.7657838e-14 1.9963252e-13 -3.2769244e-06) triclinic box = (-9.4688285 -8.2002481 -12.288866) to (9.4688285 8.2002481 12.288866) with tilt (2.7657838e-14 1.9963252e-13 -3.2769244e-06) triclinic box = (-9.4688285 -8.2002481 -12.291943) to (9.4688285 8.2002481 12.291943) with tilt (2.7657838e-14 1.9963252e-13 -3.2769244e-06) triclinic box = (-9.4688285 -8.2002481 -12.291943) to (9.4688285 8.2002481 12.291943) with tilt (2.7664763e-14 1.9963252e-13 -3.2769244e-06) triclinic box = (-9.4688285 -8.2002481 -12.291943) to (9.4688285 8.2002481 12.291943) with tilt (2.7664763e-14 1.996825e-13 -3.2769244e-06) triclinic box = (-9.4688285 -8.2002481 -12.291943) to (9.4688285 8.2002481 12.291943) with tilt (2.7664763e-14 1.996825e-13 -3.2777449e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042907 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021330582 estimated relative force accuracy = 6.4236415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.055076514 -1.3018965 4383.3368 4383.3631 183.18536 3.6125381e-10 2.7047248e-09 0.0056112958 -30.022446 4326.017 4326.043 180.7899 3.5652979e-10 2.6693559e-09 0.0055379184 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4711987 -8.2002481 -12.291943) to (9.4711987 8.2002481 12.291943) with tilt (2.7664763e-14 1.996825e-13 -3.2777449e-06) triclinic box = (-9.4711987 -8.2023007 -12.291943) to (9.4711987 8.2023007 12.291943) with tilt (2.7664763e-14 1.996825e-13 -3.2777449e-06) triclinic box = (-9.4711987 -8.2023007 -12.29502) to (9.4711987 8.2023007 12.29502) with tilt (2.7664763e-14 1.996825e-13 -3.2777449e-06) triclinic box = (-9.4711987 -8.2023007 -12.29502) to (9.4711987 8.2023007 12.29502) with tilt (2.7671688e-14 1.996825e-13 -3.2777449e-06) triclinic box = (-9.4711987 -8.2023007 -12.29502) to (9.4711987 8.2023007 12.29502) with tilt (2.7671688e-14 1.9973248e-13 -3.2777449e-06) triclinic box = (-9.4711987 -8.2023007 -12.29502) to (9.4711987 8.2023007 12.29502) with tilt (2.7671688e-14 1.9973248e-13 -3.2785653e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041547 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021345873 estimated relative force accuracy = 6.4282462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.043999255 -1.3019176 3602.3041 3602.3274 -877.77167 6.5572999e-10 2.672955e-09 0.0058167431 -30.022934 3555.1978 3555.2207 -866.29329 6.4715519e-10 2.6380015e-09 0.0057406791 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4735688 -8.2023007 -12.29502) to (9.4735688 8.2023007 12.29502) with tilt (2.7671688e-14 1.9973248e-13 -3.2785653e-06) triclinic box = (-9.4735688 -8.2043533 -12.29502) to (9.4735688 8.2043533 12.29502) with tilt (2.7671688e-14 1.9973248e-13 -3.2785653e-06) triclinic box = (-9.4735688 -8.2043533 -12.298097) to (9.4735688 8.2043533 12.298097) with tilt (2.7671688e-14 1.9973248e-13 -3.2785653e-06) triclinic box = (-9.4735688 -8.2043533 -12.298097) to (9.4735688 8.2043533 12.298097) with tilt (2.7678613e-14 1.9973248e-13 -3.2785653e-06) triclinic box = (-9.4735688 -8.2043533 -12.298097) to (9.4735688 8.2043533 12.298097) with tilt (2.7678613e-14 1.9978247e-13 -3.2785653e-06) triclinic box = (-9.4735688 -8.2043533 -12.298097) to (9.4735688 8.2043533 12.298097) with tilt (2.7678613e-14 1.9978247e-13 -3.2793858e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040186 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021361172 estimated relative force accuracy = 6.4328534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.032920448 -1.3019315 2822.1948 2822.2154 -1937.4272 9.2954145e-10 2.4203002e-09 0.0054577029 -30.023253 2785.2897 2785.3101 -1912.092 9.1738608e-10 2.3886505e-09 0.005386334 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.475939 -8.2043533 -12.298097) to (9.475939 8.2043533 12.298097) with tilt (2.7678613e-14 1.9978247e-13 -3.2793858e-06) triclinic box = (-9.475939 -8.2064059 -12.298097) to (9.475939 8.2064059 12.298097) with tilt (2.7678613e-14 1.9978247e-13 -3.2793858e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7678613e-14 1.9978247e-13 -3.2793858e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7685538e-14 1.9978247e-13 -3.2793858e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7685538e-14 1.9983245e-13 -3.2793858e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7685538e-14 1.9983245e-13 -3.2802063e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038825 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021376479 estimated relative force accuracy = 6.4374631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.021840328 -1.301938 2043.0464 2043.0634 -2995.8178 1.2165977e-09 1.9011807e-09 0.0057211141 -30.023403 2016.33 2016.3468 -2956.6423 1.2006886e-09 1.8763195e-09 0.0056463006 Loop time of 9.82e-07 on 1 procs for 0 steps with 432 atoms 407.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4783092 -8.2064059 -12.301173) to (9.4783092 8.2064059 12.301173) with tilt (2.7685538e-14 1.9983245e-13 -3.2802063e-06) triclinic box = (-9.4783092 -8.2084586 -12.301173) to (9.4783092 8.2084586 12.301173) with tilt (2.7685538e-14 1.9983245e-13 -3.2802063e-06) triclinic box = (-9.4783092 -8.2084586 -12.30425) to (9.4783092 8.2084586 12.30425) with tilt (2.7685538e-14 1.9983245e-13 -3.2802063e-06) triclinic box = (-9.4783092 -8.2084586 -12.30425) to (9.4783092 8.2084586 12.30425) with tilt (2.7692463e-14 1.9983245e-13 -3.2802063e-06) triclinic box = (-9.4783092 -8.2084586 -12.30425) to (9.4783092 8.2084586 12.30425) with tilt (2.7692463e-14 1.9988243e-13 -3.2802063e-06) triclinic box = (-9.4783092 -8.2084586 -12.30425) to (9.4783092 8.2084586 12.30425) with tilt (2.7692463e-14 1.9988243e-13 -3.2810267e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037464 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021391795 estimated relative force accuracy = 6.4420755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.010758846 -1.3019375 1264.7958 1264.8096 -4052.9716 1.4528216e-09 1.4784523e-09 0.0052524741 -30.023392 1248.2564 1248.27 -3999.972 1.4338234e-09 1.459119e-09 0.0051837889 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4806794 -8.2084586 -12.30425) to (9.4806794 8.2084586 12.30425) with tilt (2.7692463e-14 1.9988243e-13 -3.2810267e-06) triclinic box = (-9.4806794 -8.2105112 -12.30425) to (9.4806794 8.2105112 12.30425) with tilt (2.7692463e-14 1.9988243e-13 -3.2810267e-06) triclinic box = (-9.4806794 -8.2105112 -12.307327) to (9.4806794 8.2105112 12.307327) with tilt (2.7692463e-14 1.9988243e-13 -3.2810267e-06) triclinic box = (-9.4806794 -8.2105112 -12.307327) to (9.4806794 8.2105112 12.307327) with tilt (2.7699388e-14 1.9988243e-13 -3.2810267e-06) triclinic box = (-9.4806794 -8.2105112 -12.307327) to (9.4806794 8.2105112 12.307327) with tilt (2.7699388e-14 1.9993241e-13 -3.2810267e-06) triclinic box = (-9.4806794 -8.2105112 -12.307327) to (9.4806794 8.2105112 12.307327) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036104 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021407119 estimated relative force accuracy = 6.4466904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.00037487216 -1.3019297 487.50177 487.51176 -5108.871 1.7488201e-09 1.3607831e-09 0.0059906769 -30.023212 481.12684 481.1367 -5042.0636 1.7259512e-09 1.3429885e-09 0.0059123384 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4830495 -8.2105112 -12.307327) to (9.4830495 8.2105112 12.307327) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.4830495 -8.2125638 -12.307327) to (9.4830495 8.2125638 12.307327) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.4830495 -8.2125638 -12.310404) to (9.4830495 8.2125638 12.310404) with tilt (2.7699388e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.4830495 -8.2125638 -12.310404) to (9.4830495 8.2125638 12.310404) with tilt (2.7706312e-14 1.9993241e-13 -3.2818472e-06) triclinic box = (-9.4830495 -8.2125638 -12.310404) to (9.4830495 8.2125638 12.310404) with tilt (2.7706312e-14 1.999824e-13 -3.2818472e-06) triclinic box = (-9.4830495 -8.2125638 -12.310404) to (9.4830495 8.2125638 12.310404) with tilt (2.7706312e-14 1.999824e-13 -3.2826676e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034743 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021422452 estimated relative force accuracy = 6.4513078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.011458775 -1.3019144 -288.84852 -288.84149 -6163.4632 1.91253e-09 1.6733711e-09 0.0053561425 -30.022861 -285.07132 -285.06439 -6082.8653 1.8875204e-09 1.6514889e-09 0.0052861017 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4854197 -8.2125638 -12.310404) to (9.4854197 8.2125638 12.310404) with tilt (2.7706312e-14 1.999824e-13 -3.2826676e-06) triclinic box = (-9.4854197 -8.2146164 -12.310404) to (9.4854197 8.2146164 12.310404) with tilt (2.7706312e-14 1.999824e-13 -3.2826676e-06) triclinic box = (-9.4854197 -8.2146164 -12.313481) to (9.4854197 8.2146164 12.313481) with tilt (2.7706312e-14 1.999824e-13 -3.2826676e-06) triclinic box = (-9.4854197 -8.2146164 -12.313481) to (9.4854197 8.2146164 12.313481) with tilt (2.7713237e-14 1.999824e-13 -3.2826676e-06) triclinic box = (-9.4854197 -8.2146164 -12.313481) to (9.4854197 8.2146164 12.313481) with tilt (2.7713237e-14 2.0003238e-13 -3.2826676e-06) triclinic box = (-9.4854197 -8.2146164 -12.313481) to (9.4854197 8.2146164 12.313481) with tilt (2.7713237e-14 2.0003238e-13 -3.2834881e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033383 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021437793 estimated relative force accuracy = 6.4559278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.022543958 -1.3018924 -1064.3171 -1064.3136 -7216.8482 2.0200288e-09 1.8023033e-09 0.0060232801 -30.022352 -1050.3993 -1050.3959 -7122.4754 1.9936134e-09 1.7787351e-09 0.0059445153 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4877899 -8.2146164 -12.313481) to (9.4877899 8.2146164 12.313481) with tilt (2.7713237e-14 2.0003238e-13 -3.2834881e-06) triclinic box = (-9.4877899 -8.2166691 -12.313481) to (9.4877899 8.2166691 12.313481) with tilt (2.7713237e-14 2.0003238e-13 -3.2834881e-06) triclinic box = (-9.4877899 -8.2166691 -12.316558) to (9.4877899 8.2166691 12.316558) with tilt (2.7713237e-14 2.0003238e-13 -3.2834881e-06) triclinic box = (-9.4877899 -8.2166691 -12.316558) to (9.4877899 8.2166691 12.316558) with tilt (2.7720162e-14 2.0003238e-13 -3.2834881e-06) triclinic box = (-9.4877899 -8.2166691 -12.316558) to (9.4877899 8.2166691 12.316558) with tilt (2.7720162e-14 2.0008236e-13 -3.2834881e-06) triclinic box = (-9.4877899 -8.2166691 -12.316558) to (9.4877899 8.2166691 12.316558) with tilt (2.7720162e-14 2.0008236e-13 -3.2843086e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032023 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021453143 estimated relative force accuracy = 6.4605504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.033630614 -1.3018627 -1838.8169 -1838.8171 -8268.9498 2.1387581e-09 1.8832843e-09 0.0055660941 -30.021667 -1814.7712 -1814.7714 -8160.8189 2.1107901e-09 1.8586571e-09 0.0054933077 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.49016 -8.2166691 -12.316558) to (9.49016 8.2166691 12.316558) with tilt (2.7720162e-14 2.0008236e-13 -3.2843086e-06) triclinic box = (-9.49016 -8.2187217 -12.316558) to (9.49016 8.2187217 12.316558) with tilt (2.7720162e-14 2.0008236e-13 -3.2843086e-06) triclinic box = (-9.49016 -8.2187217 -12.319634) to (9.49016 8.2187217 12.319634) with tilt (2.7720162e-14 2.0008236e-13 -3.2843086e-06) triclinic box = (-9.49016 -8.2187217 -12.319634) to (9.49016 8.2187217 12.319634) with tilt (2.7727087e-14 2.0008236e-13 -3.2843086e-06) triclinic box = (-9.49016 -8.2187217 -12.319634) to (9.49016 8.2187217 12.319634) with tilt (2.7727087e-14 2.0013235e-13 -3.2843086e-06) triclinic box = (-9.49016 -8.2187217 -12.319634) to (9.49016 8.2187217 12.319634) with tilt (2.7727087e-14 2.0013235e-13 -3.285129e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030663 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021468502 estimated relative force accuracy = 6.4651756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.044718434 -1.301826 -2612.3913 -2612.3938 -9319.8129 2.2006428e-09 2.0758971e-09 0.0059323859 -30.020821 -2578.2298 -2578.2322 -9197.9402 2.1718656e-09 2.0487512e-09 0.0058548097 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4925302 -8.2187217 -12.319634) to (9.4925302 8.2187217 12.319634) with tilt (2.7727087e-14 2.0013235e-13 -3.285129e-06) triclinic box = (-9.4925302 -8.2207743 -12.319634) to (9.4925302 8.2207743 12.319634) with tilt (2.7727087e-14 2.0013235e-13 -3.285129e-06) triclinic box = (-9.4925302 -8.2207743 -12.322711) to (9.4925302 8.2207743 12.322711) with tilt (2.7727087e-14 2.0013235e-13 -3.285129e-06) triclinic box = (-9.4925302 -8.2207743 -12.322711) to (9.4925302 8.2207743 12.322711) with tilt (2.7734012e-14 2.0013235e-13 -3.285129e-06) triclinic box = (-9.4925302 -8.2207743 -12.322711) to (9.4925302 8.2207743 12.322711) with tilt (2.7734012e-14 2.0018233e-13 -3.285129e-06) triclinic box = (-9.4925302 -8.2207743 -12.322711) to (9.4925302 8.2207743 12.322711) with tilt (2.7734012e-14 2.0018233e-13 -3.2859495e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029302 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021483869 estimated relative force accuracy = 6.4698033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.055807788 -1.3017821 -3385.0753 -3385.0814 -10369.418 2.2986555e-09 2.4208233e-09 0.0057057151 -30.019808 -3340.8095 -3340.8156 -10233.82 2.2685966e-09 2.3891668e-09 0.005631103 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4949004 -8.2207743 -12.322711) to (9.4949004 8.2207743 12.322711) with tilt (2.7734012e-14 2.0018233e-13 -3.2859495e-06) triclinic box = (-9.4949004 -8.222827 -12.322711) to (9.4949004 8.222827 12.322711) with tilt (2.7734012e-14 2.0018233e-13 -3.2859495e-06) triclinic box = (-9.4949004 -8.222827 -12.325788) to (9.4949004 8.222827 12.325788) with tilt (2.7734012e-14 2.0018233e-13 -3.2859495e-06) triclinic box = (-9.4949004 -8.222827 -12.325788) to (9.4949004 8.222827 12.325788) with tilt (2.7740937e-14 2.0018233e-13 -3.2859495e-06) triclinic box = (-9.4949004 -8.222827 -12.325788) to (9.4949004 8.222827 12.325788) with tilt (2.7740937e-14 2.0023231e-13 -3.2859495e-06) triclinic box = (-9.4949004 -8.222827 -12.325788) to (9.4949004 8.222827 12.325788) with tilt (2.7740937e-14 2.0023231e-13 -3.28677e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027942 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021499244 estimated relative force accuracy = 6.4744335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.066898341 -1.3017309 -4156.8298 -4156.8396 -11417.797 2.4501746e-09 2.7189145e-09 0.0059559925 -30.018629 -4102.472 -4102.4817 -11268.489 2.4181344e-09 2.6833599e-09 0.0058781076 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4972705 -8.222827 -12.325788) to (9.4972705 8.222827 12.325788) with tilt (2.7740937e-14 2.0023231e-13 -3.28677e-06) triclinic box = (-9.4972705 -8.2248796 -12.325788) to (9.4972705 8.2248796 12.325788) with tilt (2.7740937e-14 2.0023231e-13 -3.28677e-06) triclinic box = (-9.4972705 -8.2248796 -12.328865) to (9.4972705 8.2248796 12.328865) with tilt (2.7740937e-14 2.0023231e-13 -3.28677e-06) triclinic box = (-9.4972705 -8.2248796 -12.328865) to (9.4972705 8.2248796 12.328865) with tilt (2.7747861e-14 2.0023231e-13 -3.28677e-06) triclinic box = (-9.4972705 -8.2248796 -12.328865) to (9.4972705 8.2248796 12.328865) with tilt (2.7747861e-14 2.002823e-13 -3.28677e-06) triclinic box = (-9.4972705 -8.2248796 -12.328865) to (9.4972705 8.2248796 12.328865) with tilt (2.7747861e-14 2.002823e-13 -3.2875904e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026583 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021514628 estimated relative force accuracy = 6.4790664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.077990295 -1.3016725 -4927.6341 -4927.6466 -12464.911 2.589444e-09 2.7918864e-09 0.005710182 -30.017281 -4863.1967 -4863.2091 -12301.91 2.5555826e-09 2.7553777e-09 0.0056355115 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4996407 -8.2248796 -12.328865) to (9.4996407 8.2248796 12.328865) with tilt (2.7747861e-14 2.002823e-13 -3.2875904e-06) triclinic box = (-9.4996407 -8.2269322 -12.328865) to (9.4996407 8.2269322 12.328865) with tilt (2.7747861e-14 2.002823e-13 -3.2875904e-06) triclinic box = (-9.4996407 -8.2269322 -12.331942) to (9.4996407 8.2269322 12.331942) with tilt (2.7747861e-14 2.002823e-13 -3.2875904e-06) triclinic box = (-9.4996407 -8.2269322 -12.331942) to (9.4996407 8.2269322 12.331942) with tilt (2.7754786e-14 2.002823e-13 -3.2875904e-06) triclinic box = (-9.4996407 -8.2269322 -12.331942) to (9.4996407 8.2269322 12.331942) with tilt (2.7754786e-14 2.0033228e-13 -3.2875904e-06) triclinic box = (-9.4996407 -8.2269322 -12.331942) to (9.4996407 8.2269322 12.331942) with tilt (2.7754786e-14 2.0033228e-13 -3.2884109e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025223 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021530021 estimated relative force accuracy = 6.4837018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.089083476 -1.3016069 -5697.5415 -5697.5573 -13510.805 2.7560429e-09 2.8088589e-09 0.0058336721 -30.015767 -5623.0363 -5623.0519 -13334.127 2.7200029e-09 2.7721282e-09 0.0057573868 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5020109 -8.2269322 -12.331942) to (9.5020109 8.2269322 12.331942) with tilt (2.7754786e-14 2.0033228e-13 -3.2884109e-06) triclinic box = (-9.5020109 -8.2289848 -12.331942) to (9.5020109 8.2289848 12.331942) with tilt (2.7754786e-14 2.0033228e-13 -3.2884109e-06) triclinic box = (-9.5020109 -8.2289848 -12.335019) to (9.5020109 8.2289848 12.335019) with tilt (2.7754786e-14 2.0033228e-13 -3.2884109e-06) triclinic box = (-9.5020109 -8.2289848 -12.335019) to (9.5020109 8.2289848 12.335019) with tilt (2.7761711e-14 2.0033228e-13 -3.2884109e-06) triclinic box = (-9.5020109 -8.2289848 -12.335019) to (9.5020109 8.2289848 12.335019) with tilt (2.7761711e-14 2.0038226e-13 -3.2884109e-06) triclinic box = (-9.5020109 -8.2289848 -12.335019) to (9.5020109 8.2289848 12.335019) with tilt (2.7761711e-14 2.0038226e-13 -3.2892313e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023863 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021545422 estimated relative force accuracy = 6.4883398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.10017812 -1.3015341 -6466.5596 -6466.5784 -14555.432 3.0286323e-09 2.8640906e-09 0.0056886423 -30.01409 -6381.9981 -6382.0167 -14365.095 2.9890277e-09 2.8266376e-09 0.0056142534 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5043811 -8.2289848 -12.335019) to (9.5043811 8.2289848 12.335019) with tilt (2.7761711e-14 2.0038226e-13 -3.2892313e-06) triclinic box = (-9.5043811 -8.2310375 -12.335019) to (9.5043811 8.2310375 12.335019) with tilt (2.7761711e-14 2.0038226e-13 -3.2892313e-06) triclinic box = (-9.5043811 -8.2310375 -12.338095) to (9.5043811 8.2310375 12.338095) with tilt (2.7761711e-14 2.0038226e-13 -3.2892313e-06) triclinic box = (-9.5043811 -8.2310375 -12.338095) to (9.5043811 8.2310375 12.338095) with tilt (2.7768636e-14 2.0038226e-13 -3.2892313e-06) triclinic box = (-9.5043811 -8.2310375 -12.338095) to (9.5043811 8.2310375 12.338095) with tilt (2.7768636e-14 2.0043225e-13 -3.2892313e-06) triclinic box = (-9.5043811 -8.2310375 -12.338095) to (9.5043811 8.2310375 12.338095) with tilt (2.7768636e-14 2.0043225e-13 -3.2900518e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022503 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021560831 estimated relative force accuracy = 6.4929803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.11127397 -1.301454 -7234.615 -7234.6368 -15598.845 3.2673307e-09 2.7718276e-09 0.0056745535 -30.012242 -7140.0099 -7140.0314 -15394.863 3.2246047e-09 2.7355812e-09 0.0056003489 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5067512 -8.2310375 -12.338095) to (9.5067512 8.2310375 12.338095) with tilt (2.7768636e-14 2.0043225e-13 -3.2900518e-06) triclinic box = (-9.5067512 -8.2330901 -12.338095) to (9.5067512 8.2330901 12.338095) with tilt (2.7768636e-14 2.0043225e-13 -3.2900518e-06) triclinic box = (-9.5067512 -8.2330901 -12.341172) to (9.5067512 8.2330901 12.341172) with tilt (2.7768636e-14 2.0043225e-13 -3.2900518e-06) triclinic box = (-9.5067512 -8.2330901 -12.341172) to (9.5067512 8.2330901 12.341172) with tilt (2.7775561e-14 2.0043225e-13 -3.2900518e-06) triclinic box = (-9.5067512 -8.2330901 -12.341172) to (9.5067512 8.2330901 12.341172) with tilt (2.7775561e-14 2.0048223e-13 -3.2900518e-06) triclinic box = (-9.5067512 -8.2330901 -12.341172) to (9.5067512 8.2330901 12.341172) with tilt (2.7775561e-14 2.0048223e-13 -3.2908723e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021144 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021576249 estimated relative force accuracy = 6.4976234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.12237118 -1.3013668 -8001.7912 -8001.8162 -16641.027 3.5299691e-09 2.8432958e-09 0.0057597741 -30.010232 -7897.1539 -7897.1786 -16423.417 3.4838086e-09 2.8061147e-09 0.0056844551 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5091214 -8.2330901 -12.341172) to (9.5091214 8.2330901 12.341172) with tilt (2.7775561e-14 2.0048223e-13 -3.2908723e-06) triclinic box = (-9.5091214 -8.2351427 -12.341172) to (9.5091214 8.2351427 12.341172) with tilt (2.7775561e-14 2.0048223e-13 -3.2908723e-06) triclinic box = (-9.5091214 -8.2351427 -12.344249) to (9.5091214 8.2351427 12.344249) with tilt (2.7775561e-14 2.0048223e-13 -3.2908723e-06) triclinic box = (-9.5091214 -8.2351427 -12.344249) to (9.5091214 8.2351427 12.344249) with tilt (2.7782486e-14 2.0048223e-13 -3.2908723e-06) triclinic box = (-9.5091214 -8.2351427 -12.344249) to (9.5091214 8.2351427 12.344249) with tilt (2.7782486e-14 2.0053221e-13 -3.2908723e-06) triclinic box = (-9.5091214 -8.2351427 -12.344249) to (9.5091214 8.2351427 12.344249) with tilt (2.7782486e-14 2.0053221e-13 -3.2916927e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019784 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021591676 estimated relative force accuracy = 6.5022691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.13346965 -1.3012724 -8768.0554 -8768.0852 -17681.969 3.7583454e-09 2.8596206e-09 0.0057433359 -30.008054 -8653.3979 -8653.4273 -17450.746 3.7091985e-09 2.8222261e-09 0.0056682319 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5114916 -8.2351427 -12.344249) to (9.5114916 8.2351427 12.344249) with tilt (2.7782486e-14 2.0053221e-13 -3.2916927e-06) triclinic box = (-9.5114916 -8.2371954 -12.344249) to (9.5114916 8.2371954 12.344249) with tilt (2.7782486e-14 2.0053221e-13 -3.2916927e-06) triclinic box = (-9.5114916 -8.2371954 -12.347326) to (9.5114916 8.2371954 12.347326) with tilt (2.7782486e-14 2.0053221e-13 -3.2916927e-06) triclinic box = (-9.5114916 -8.2371954 -12.347326) to (9.5114916 8.2371954 12.347326) with tilt (2.7789411e-14 2.0053221e-13 -3.2916927e-06) triclinic box = (-9.5114916 -8.2371954 -12.347326) to (9.5114916 8.2371954 12.347326) with tilt (2.7789411e-14 2.0058219e-13 -3.2916927e-06) triclinic box = (-9.5114916 -8.2371954 -12.347326) to (9.5114916 8.2371954 12.347326) with tilt (2.7789411e-14 2.0058219e-13 -3.2925132e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018425 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021607111 estimated relative force accuracy = 6.5069173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.14456942 -1.3011705 -9533.3858 -9533.4172 -18721.657 3.9795479e-09 2.8764363e-09 0.0055309088 -30.005706 -9408.7203 -9408.7512 -18476.839 3.9275084e-09 2.8388219e-09 0.0054585825 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5138617 -8.2371954 -12.347326) to (9.5138617 8.2371954 12.347326) with tilt (2.7789411e-14 2.0058219e-13 -3.2925132e-06) triclinic box = (-9.5138617 -8.239248 -12.347326) to (9.5138617 8.239248 12.347326) with tilt (2.7789411e-14 2.0058219e-13 -3.2925132e-06) triclinic box = (-9.5138617 -8.239248 -12.350403) to (9.5138617 8.239248 12.350403) with tilt (2.7789411e-14 2.0058219e-13 -3.2925132e-06) triclinic box = (-9.5138617 -8.239248 -12.350403) to (9.5138617 8.239248 12.350403) with tilt (2.7796335e-14 2.0058219e-13 -3.2925132e-06) triclinic box = (-9.5138617 -8.239248 -12.350403) to (9.5138617 8.239248 12.350403) with tilt (2.7796335e-14 2.0063218e-13 -3.2925132e-06) triclinic box = (-9.5138617 -8.239248 -12.350403) to (9.5138617 8.239248 12.350403) with tilt (2.7796335e-14 2.0063218e-13 -3.2933336e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017066 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021622555 estimated relative force accuracy = 6.5115682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.15567058 -1.3010617 -10297.84 -10297.873 -19760.163 4.2659578e-09 2.8082282e-09 0.0055013893 -30.003196 -10163.178 -10163.211 -19501.764 4.210173e-09 2.7715058e-09 0.0054294491 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5162319 -8.239248 -12.350403) to (9.5162319 8.239248 12.350403) with tilt (2.7796335e-14 2.0063218e-13 -3.2933336e-06) triclinic box = (-9.5162319 -8.2413006 -12.350403) to (9.5162319 8.2413006 12.350403) with tilt (2.7796335e-14 2.0063218e-13 -3.2933336e-06) triclinic box = (-9.5162319 -8.2413006 -12.35348) to (9.5162319 8.2413006 12.35348) with tilt (2.7796335e-14 2.0063218e-13 -3.2933336e-06) triclinic box = (-9.5162319 -8.2413006 -12.35348) to (9.5162319 8.2413006 12.35348) with tilt (2.780326e-14 2.0063218e-13 -3.2933336e-06) triclinic box = (-9.5162319 -8.2413006 -12.35348) to (9.5162319 8.2413006 12.35348) with tilt (2.780326e-14 2.0068216e-13 -3.2933336e-06) triclinic box = (-9.5162319 -8.2413006 -12.35348) to (9.5162319 8.2413006 12.35348) with tilt (2.780326e-14 2.0068216e-13 -3.2941541e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015706 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021638007 estimated relative force accuracy = 6.5162215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.16677294 -1.3009456 -11061.372 -11061.41 -20797.426 4.4805353e-09 2.4193023e-09 0.0054351481 -30.000518 -10916.726 -10916.763 -20525.464 4.4219445e-09 2.3876658e-09 0.0053640742 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5186021 -8.2413006 -12.35348) to (9.5186021 8.2413006 12.35348) with tilt (2.780326e-14 2.0068216e-13 -3.2941541e-06) triclinic box = (-9.5186021 -8.2433532 -12.35348) to (9.5186021 8.2433532 12.35348) with tilt (2.780326e-14 2.0068216e-13 -3.2941541e-06) triclinic box = (-9.5186021 -8.2433532 -12.356556) to (9.5186021 8.2433532 12.356556) with tilt (2.780326e-14 2.0068216e-13 -3.2941541e-06) triclinic box = (-9.5186021 -8.2433532 -12.356556) to (9.5186021 8.2433532 12.356556) with tilt (2.7810185e-14 2.0068216e-13 -3.2941541e-06) triclinic box = (-9.5186021 -8.2433532 -12.356556) to (9.5186021 8.2433532 12.356556) with tilt (2.7810185e-14 2.0073214e-13 -3.2941541e-06) triclinic box = (-9.5186021 -8.2433532 -12.356556) to (9.5186021 8.2433532 12.356556) with tilt (2.7810185e-14 2.0073214e-13 -3.2949746e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014347 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021653468 estimated relative force accuracy = 6.5208775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.1778765 -1.3008223 -11824.001 -11824.042 -21833.44 4.6343782e-09 1.3340959e-09 0.0056545554 -29.997674 -11669.382 -11669.422 -21547.93 4.5737757e-09 1.3166503e-09 0.0055806123 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5209722 -8.2433532 -12.356556) to (9.5209722 8.2433532 12.356556) with tilt (2.7810185e-14 2.0073214e-13 -3.2949746e-06) triclinic box = (-9.5209722 -8.2454059 -12.356556) to (9.5209722 8.2454059 12.356556) with tilt (2.7810185e-14 2.0073214e-13 -3.2949746e-06) triclinic box = (-9.5209722 -8.2454059 -12.359633) to (9.5209722 8.2454059 12.359633) with tilt (2.7810185e-14 2.0073214e-13 -3.2949746e-06) triclinic box = (-9.5209722 -8.2454059 -12.359633) to (9.5209722 8.2454059 12.359633) with tilt (2.781711e-14 2.0073214e-13 -3.2949746e-06) triclinic box = (-9.5209722 -8.2454059 -12.359633) to (9.5209722 8.2454059 12.359633) with tilt (2.781711e-14 2.0078213e-13 -3.2949746e-06) triclinic box = (-9.5209722 -8.2454059 -12.359633) to (9.5209722 8.2454059 12.359633) with tilt (2.781711e-14 2.0078213e-13 -3.295795e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012988 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021668937 estimated relative force accuracy = 6.525536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.18898159 -1.3006917 -12585.745 -12585.789 -22868.267 4.8012422e-09 3.0289869e-10 0.0056328267 -29.994664 -12421.165 -12421.208 -22569.224 4.7384577e-09 2.9893776e-10 0.0055591678 Loop time of 1.202e-06 on 1 procs for 0 steps with 432 atoms 249.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5233424 -8.2454059 -12.359633) to (9.5233424 8.2454059 12.359633) with tilt (2.781711e-14 2.0078213e-13 -3.295795e-06) triclinic box = (-9.5233424 -8.2474585 -12.359633) to (9.5233424 8.2474585 12.359633) with tilt (2.781711e-14 2.0078213e-13 -3.295795e-06) triclinic box = (-9.5233424 -8.2474585 -12.36271) to (9.5233424 8.2474585 12.36271) with tilt (2.781711e-14 2.0078213e-13 -3.295795e-06) triclinic box = (-9.5233424 -8.2474585 -12.36271) to (9.5233424 8.2474585 12.36271) with tilt (2.7824035e-14 2.0078213e-13 -3.295795e-06) triclinic box = (-9.5233424 -8.2474585 -12.36271) to (9.5233424 8.2474585 12.36271) with tilt (2.7824035e-14 2.0083211e-13 -3.295795e-06) triclinic box = (-9.5233424 -8.2474585 -12.36271) to (9.5233424 8.2474585 12.36271) with tilt (2.7824035e-14 2.0083211e-13 -3.2966155e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27011629 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021684415 estimated relative force accuracy = 6.5301971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.20008768 -1.300554 -13346.57 -13346.616 -23901.889 5.0037198e-09 -2.988641e-10 0.0058445853 -29.991488 -13172.04 -13172.086 -23589.33 4.9382875e-09 -2.9495593e-10 0.0057681572 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5257126 -8.2474585 -12.36271) to (9.5257126 8.2474585 12.36271) with tilt (2.7824035e-14 2.0083211e-13 -3.2966155e-06) triclinic box = (-9.5257126 -8.2495111 -12.36271) to (9.5257126 8.2495111 12.36271) with tilt (2.7824035e-14 2.0083211e-13 -3.2966155e-06) triclinic box = (-9.5257126 -8.2495111 -12.365787) to (9.5257126 8.2495111 12.365787) with tilt (2.7824035e-14 2.0083211e-13 -3.2966155e-06) triclinic box = (-9.5257126 -8.2495111 -12.365787) to (9.5257126 8.2495111 12.365787) with tilt (2.783096e-14 2.0083211e-13 -3.2966155e-06) triclinic box = (-9.5257126 -8.2495111 -12.365787) to (9.5257126 8.2495111 12.365787) with tilt (2.783096e-14 2.0088209e-13 -3.2966155e-06) triclinic box = (-9.5257126 -8.2495111 -12.365787) to (9.5257126 8.2495111 12.365787) with tilt (2.783096e-14 2.0088209e-13 -3.297436e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010271 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021699901 estimated relative force accuracy = 6.5348608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.21119513 -1.3004091 -14106.505 -14106.555 -24934.256 5.1611113e-09 -6.1018977e-10 0.0055549864 -29.988147 -13922.038 -13922.088 -24608.197 5.0936208e-09 -6.0221048e-10 0.0054823453 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5280828 -8.2495111 -12.365787) to (9.5280828 8.2495111 12.365787) with tilt (2.783096e-14 2.0088209e-13 -3.297436e-06) triclinic box = (-9.5280828 -8.2515637 -12.365787) to (9.5280828 8.2515637 12.365787) with tilt (2.783096e-14 2.0088209e-13 -3.297436e-06) triclinic box = (-9.5280828 -8.2515637 -12.368864) to (9.5280828 8.2515637 12.368864) with tilt (2.783096e-14 2.0088209e-13 -3.297436e-06) triclinic box = (-9.5280828 -8.2515637 -12.368864) to (9.5280828 8.2515637 12.368864) with tilt (2.7837885e-14 2.0088209e-13 -3.297436e-06) triclinic box = (-9.5280828 -8.2515637 -12.368864) to (9.5280828 8.2515637 12.368864) with tilt (2.7837885e-14 2.0093208e-13 -3.297436e-06) triclinic box = (-9.5280828 -8.2515637 -12.368864) to (9.5280828 8.2515637 12.368864) with tilt (2.7837885e-14 2.0093208e-13 -3.2982564e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27008912 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021715396 estimated relative force accuracy = 6.539527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 411 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0.22230388 -1.3002569 -14865.537 -14865.59 -25965.426 5.3534966e-09 -5.1634972e-10 0.0056732043 -29.984636 -14671.145 -14671.196 -25625.883 5.2834904e-09 -5.0959756e-10 0.0055990173 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 358.67815271505969577 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-9.475939 -8.2515637 -12.368864) to (9.475939 8.2515637 12.368864) with tilt (2.7837885e-14 2.0093208e-13 -3.2982564e-06) triclinic box = (-9.475939 -8.2064059 -12.368864) to (9.475939 8.2064059 12.368864) with tilt (2.7837885e-14 2.0093208e-13 -3.2982564e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7837885e-14 2.0093208e-13 -3.2982564e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7685538e-14 2.0093208e-13 -3.2982564e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7685538e-14 1.9983245e-13 -3.2982564e-06) triclinic box = (-9.475939 -8.2064059 -12.301173) to (9.475939 8.2064059 12.301173) with tilt (2.7685538e-14 1.9983245e-13 -3.2802063e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038825 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021376479 estimated relative force accuracy = 6.4374631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 411 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 411 0 -1.301938 2043.0464 2043.0634 -2995.8178 6.1421068e-09 -6.0384994e-10 0.0057211232 -30.023403 2016.33 2016.3468 -2956.6423 6.0617881e-09 -5.9595355e-10 0.0056463096 420 0 -1.3019578 -0.00071351573 -0.00049680223 -0.0050121812 3.6124731e-11 -1.1995687e-12 0.0018305237 -30.02386 -0.00070418527 -0.00049030568 -0.0049466383 3.5652337e-11 -1.1838823e-12 0.0018065865 Loop time of 0.0859992 on 1 procs for 9 steps with 432 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 = -30.0234029354602 -30.0238603340864 -30.0238603340864 Force two-norm initial, final = 458.44105 0.0005768277 Force max component initial, final = 329.97912 0.00055265626 Final line search alpha, max atom move = 0.094305966 5.2118783e-05 Iterations, force evaluations = 9 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042434 | 0.042434 | 0.042434 | 0.0 | 49.34 Bond | 0.0093454 | 0.0093454 | 0.0093454 | 0.0 | 10.87 Kspace | 0.013424 | 0.013424 | 0.013424 | 0.0 | 15.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027417 | 0.00027417 | 0.00027417 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9076e-05 | 2.9076e-05 | 2.9076e-05 | 0.0 | 0.03 Other | | 0.02049 | | | 23.83 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037078 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021401004 estimated relative force accuracy = 6.4448486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 420 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 420 0.054190556 -1.3019578 0.0059166691 0.0061351764 -0.0060566013 2.1624584e-11 -8.3578078e-11 0.0018305196 -30.02386 0.0058392984 0.0060549483 -0.0059774007 2.1341806e-11 -8.248515e-11 0.0018065824 465 0.00036638419 -1.3019835 447.21667 447.22563 -4722.4548 -9.1459132e-09 -2.7503339e-09 0.0055339039 -30.024454 441.36854 441.37738 -4660.7005 -9.0263146e-09 -2.7143685e-09 0.0054615386 Loop time of 0.203205 on 1 procs for 45 steps with 432 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 = -30.0238602181003 -30.0244532726467 -30.0244536356048 Force two-norm initial, final = 21.197347 0.13407087 Force max component initial, final = 1.2496639 0.0084490203 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13261 | 0.13261 | 0.13261 | 0.0 | 65.26 Bond | 0.026438 | 0.026438 | 0.026438 | 0.0 | 13.01 Kspace | 0.042761 | 0.042761 | 0.042761 | 0.0 | 21.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089724 | 0.00089724 | 0.00089724 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000504 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-9.4333933 -8.2106134 -12.295087) to (9.4333933 8.2106134 12.295087) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4333933 -8.1695603 -12.295087) to (9.4333933 8.1695603 12.295087) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4333933 -8.1695603 -12.233612) to (9.4333933 8.1695603 12.233612) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4333933 -8.1695603 -12.233612) to (9.4333933 8.1695603 12.233612) with tilt (8.2383735e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4333933 -8.1695603 -12.233612) to (9.4333933 8.1695603 12.233612) with tilt (8.2383735e-14 2.0359593e-13 -3.2301905e-06) triclinic box = (-9.4333933 -8.1695603 -12.233612) to (9.4333933 8.1695603 12.233612) with tilt (8.2383735e-14 2.0359593e-13 -3.2140395e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064302 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021096226 estimated relative force accuracy = 6.3530657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.22085734 -1.3008594 16157.942 16158.021 16678.934 -9.2156202e-09 -2.8737353e-09 0.0058656459 -29.99853 15946.649 15946.727 16460.828 -9.09511e-09 -2.8361562e-09 0.0057889424 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4357635 -8.1695603 -12.233612) to (9.4357635 8.1695603 12.233612) with tilt (8.2383735e-14 2.0359593e-13 -3.2140395e-06) triclinic box = (-9.4357635 -8.1716129 -12.233612) to (9.4357635 8.1716129 12.233612) with tilt (8.2383735e-14 2.0359593e-13 -3.2140395e-06) triclinic box = (-9.4357635 -8.1716129 -12.236686) to (9.4357635 8.1716129 12.236686) with tilt (8.2383735e-14 2.0359593e-13 -3.2140395e-06) triclinic box = (-9.4357635 -8.1716129 -12.236686) to (9.4357635 8.1716129 12.236686) with tilt (8.2404434e-14 2.0359593e-13 -3.2140395e-06) triclinic box = (-9.4357635 -8.1716129 -12.236686) to (9.4357635 8.1716129 12.236686) with tilt (8.2404434e-14 2.0364708e-13 -3.2140395e-06) triclinic box = (-9.4357635 -8.1716129 -12.236686) to (9.4357635 8.1716129 12.236686) with tilt (8.2404434e-14 2.0364708e-13 -3.2148471e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706294 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021111384 estimated relative force accuracy = 6.3576306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.20982332 -1.3008778 15394.064 15394.14 15597.51 -9.2102547e-09 -3.2421915e-09 0.0060343019 -29.998956 15192.76 15192.835 15393.545 -9.0898147e-09 -3.1997943e-09 0.0059553929 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4381337 -8.1716129 -12.236686) to (9.4381337 8.1716129 12.236686) with tilt (8.2404434e-14 2.0364708e-13 -3.2148471e-06) triclinic box = (-9.4381337 -8.1736656 -12.236686) to (9.4381337 8.1736656 12.236686) with tilt (8.2404434e-14 2.0364708e-13 -3.2148471e-06) triclinic box = (-9.4381337 -8.1736656 -12.23976) to (9.4381337 8.1736656 12.23976) with tilt (8.2404434e-14 2.0364708e-13 -3.2148471e-06) triclinic box = (-9.4381337 -8.1736656 -12.23976) to (9.4381337 8.1736656 12.23976) with tilt (8.2425134e-14 2.0364708e-13 -3.2148471e-06) triclinic box = (-9.4381337 -8.1736656 -12.23976) to (9.4381337 8.1736656 12.23976) with tilt (8.2425134e-14 2.0369824e-13 -3.2148471e-06) triclinic box = (-9.4381337 -8.1736656 -12.23976) to (9.4381337 8.1736656 12.23976) with tilt (8.2425134e-14 2.0369824e-13 -3.2156546e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061578 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021126551 estimated relative force accuracy = 6.362198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.19877653 -1.3010014 14598.784 14598.857 14516.372 -9.2927266e-09 -3.5225322e-09 0.0058601448 -30.001805 14407.88 14407.952 14326.545 -9.1712081e-09 -3.476469e-09 0.0057835133 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4405039 -8.1736656 -12.23976) to (9.4405039 8.1736656 12.23976) with tilt (8.2425134e-14 2.0369824e-13 -3.2156546e-06) triclinic box = (-9.4405039 -8.1757183 -12.23976) to (9.4405039 8.1757183 12.23976) with tilt (8.2425134e-14 2.0369824e-13 -3.2156546e-06) triclinic box = (-9.4405039 -8.1757183 -12.242833) to (9.4405039 8.1757183 12.242833) with tilt (8.2425134e-14 2.0369824e-13 -3.2156546e-06) triclinic box = (-9.4405039 -8.1757183 -12.242833) to (9.4405039 8.1757183 12.242833) with tilt (8.2445833e-14 2.0369824e-13 -3.2156546e-06) triclinic box = (-9.4405039 -8.1757183 -12.242833) to (9.4405039 8.1757183 12.242833) with tilt (8.2445833e-14 2.0374939e-13 -3.2156546e-06) triclinic box = (-9.4405039 -8.1757183 -12.242833) to (9.4405039 8.1757183 12.242833) with tilt (8.2445833e-14 2.0374939e-13 -3.2164622e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060216 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021141726 estimated relative force accuracy = 6.3667679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.18772837 -1.3011175 13804.475 13804.543 13436.572 -9.4245655e-09 -3.7278201e-09 0.0059041852 -30.004482 13623.957 13624.024 13260.866 -9.3013229e-09 -3.6790724e-09 0.0058269777 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4428741 -8.1757183 -12.242833) to (9.4428741 8.1757183 12.242833) with tilt (8.2445833e-14 2.0374939e-13 -3.2164622e-06) triclinic box = (-9.4428741 -8.1777709 -12.242833) to (9.4428741 8.1777709 12.242833) with tilt (8.2445833e-14 2.0374939e-13 -3.2164622e-06) triclinic box = (-9.4428741 -8.1777709 -12.245907) to (9.4428741 8.1777709 12.245907) with tilt (8.2445833e-14 2.0374939e-13 -3.2164622e-06) triclinic box = (-9.4428741 -8.1777709 -12.245907) to (9.4428741 8.1777709 12.245907) with tilt (8.2466533e-14 2.0374939e-13 -3.2164622e-06) triclinic box = (-9.4428741 -8.1777709 -12.245907) to (9.4428741 8.1777709 12.245907) with tilt (8.2466533e-14 2.0380055e-13 -3.2164622e-06) triclinic box = (-9.4428741 -8.1777709 -12.245907) to (9.4428741 8.1777709 12.245907) with tilt (8.2466533e-14 2.0380055e-13 -3.2172697e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058855 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002115691 estimated relative force accuracy = 6.3713405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.17667868 -1.3012265 13011.108 13011.173 12358.04 -9.5391267e-09 -3.9933718e-09 0.0058593503 -30.006996 12840.965 12841.029 12196.437 -9.4143861e-09 -3.9411515e-09 0.0057827291 Loop time of 8.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4452443 -8.1777709 -12.245907) to (9.4452443 8.1777709 12.245907) with tilt (8.2466533e-14 2.0380055e-13 -3.2172697e-06) triclinic box = (-9.4452443 -8.1798236 -12.245907) to (9.4452443 8.1798236 12.245907) with tilt (8.2466533e-14 2.0380055e-13 -3.2172697e-06) triclinic box = (-9.4452443 -8.1798236 -12.248981) to (9.4452443 8.1798236 12.248981) with tilt (8.2466533e-14 2.0380055e-13 -3.2172697e-06) triclinic box = (-9.4452443 -8.1798236 -12.248981) to (9.4452443 8.1798236 12.248981) with tilt (8.2487232e-14 2.0380055e-13 -3.2172697e-06) triclinic box = (-9.4452443 -8.1798236 -12.248981) to (9.4452443 8.1798236 12.248981) with tilt (8.2487232e-14 2.038517e-13 -3.2172697e-06) triclinic box = (-9.4452443 -8.1798236 -12.248981) to (9.4452443 8.1798236 12.248981) with tilt (8.2487232e-14 2.038517e-13 -3.2180773e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057493 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021172102 estimated relative force accuracy = 6.3759155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.1656274 -1.3013281 12218.75 12218.812 11280.831 -9.6462126e-09 -4.1551668e-09 0.0056894498 -30.009338 12058.969 12059.03 11133.315 -9.5200716e-09 -4.1008308e-09 0.0056150504 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4476145 -8.1798236 -12.248981) to (9.4476145 8.1798236 12.248981) with tilt (8.2487232e-14 2.038517e-13 -3.2180773e-06) triclinic box = (-9.4476145 -8.1818762 -12.248981) to (9.4476145 8.1818762 12.248981) with tilt (8.2487232e-14 2.038517e-13 -3.2180773e-06) triclinic box = (-9.4476145 -8.1818762 -12.252055) to (9.4476145 8.1818762 12.252055) with tilt (8.2487232e-14 2.038517e-13 -3.2180773e-06) triclinic box = (-9.4476145 -8.1818762 -12.252055) to (9.4476145 8.1818762 12.252055) with tilt (8.2507931e-14 2.038517e-13 -3.2180773e-06) triclinic box = (-9.4476145 -8.1818762 -12.252055) to (9.4476145 8.1818762 12.252055) with tilt (8.2507931e-14 2.0390286e-13 -3.2180773e-06) triclinic box = (-9.4476145 -8.1818762 -12.252055) to (9.4476145 8.1818762 12.252055) with tilt (8.2507931e-14 2.0390286e-13 -3.2188848e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056131 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021187302 estimated relative force accuracy = 6.3804932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.1545748 -1.3014225 11427.321 11427.378 10204.939 -9.6706833e-09 -4.4666006e-09 0.0058146928 -30.011517 11277.889 11277.946 10071.492 -9.5442223e-09 -4.408192e-09 0.0057386556 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4499847 -8.1818762 -12.252055) to (9.4499847 8.1818762 12.252055) with tilt (8.2507931e-14 2.0390286e-13 -3.2188848e-06) triclinic box = (-9.4499847 -8.1839289 -12.252055) to (9.4499847 8.1839289 12.252055) with tilt (8.2507931e-14 2.0390286e-13 -3.2188848e-06) triclinic box = (-9.4499847 -8.1839289 -12.255128) to (9.4499847 8.1839289 12.255128) with tilt (8.2507931e-14 2.0390286e-13 -3.2188848e-06) triclinic box = (-9.4499847 -8.1839289 -12.255128) to (9.4499847 8.1839289 12.255128) with tilt (8.2528631e-14 2.0390286e-13 -3.2188848e-06) triclinic box = (-9.4499847 -8.1839289 -12.255128) to (9.4499847 8.1839289 12.255128) with tilt (8.2528631e-14 2.0395401e-13 -3.2188848e-06) triclinic box = (-9.4499847 -8.1839289 -12.255128) to (9.4499847 8.1839289 12.255128) with tilt (8.2528631e-14 2.0395401e-13 -3.2196924e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705477 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021202511 estimated relative force accuracy = 6.3850734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.1435206 -1.3015097 10636.841 10636.896 9130.3342 -9.7455876e-09 -4.463764e-09 0.005749807 -30.013527 10497.746 10497.8 9010.9393 -9.6181472e-09 -4.4053925e-09 0.0056746183 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4523549 -8.1839289 -12.255128) to (9.4523549 8.1839289 12.255128) with tilt (8.2528631e-14 2.0395401e-13 -3.2196924e-06) triclinic box = (-9.4523549 -8.1859815 -12.255128) to (9.4523549 8.1859815 12.255128) with tilt (8.2528631e-14 2.0395401e-13 -3.2196924e-06) triclinic box = (-9.4523549 -8.1859815 -12.258202) to (9.4523549 8.1859815 12.258202) with tilt (8.2528631e-14 2.0395401e-13 -3.2196924e-06) triclinic box = (-9.4523549 -8.1859815 -12.258202) to (9.4523549 8.1859815 12.258202) with tilt (8.254933e-14 2.0395401e-13 -3.2196924e-06) triclinic box = (-9.4523549 -8.1859815 -12.258202) to (9.4523549 8.1859815 12.258202) with tilt (8.254933e-14 2.0400517e-13 -3.2196924e-06) triclinic box = (-9.4523549 -8.1859815 -12.258202) to (9.4523549 8.1859815 12.258202) with tilt (8.254933e-14 2.0400517e-13 -3.2204999e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053408 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021217729 estimated relative force accuracy = 6.3896561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.13246494 -1.3015896 9847.3541 9847.4034 8057.0054 -9.8436735e-09 -4.4811958e-09 0.0055140478 -30.01537 9718.5829 9718.6315 7951.6461 -9.7149504e-09 -4.4225964e-09 0.0054419421 Loop time of 8.51e-07 on 1 procs for 0 steps with 432 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4547251 -8.1859815 -12.258202) to (9.4547251 8.1859815 12.258202) with tilt (8.254933e-14 2.0400517e-13 -3.2204999e-06) triclinic box = (-9.4547251 -8.1880342 -12.258202) to (9.4547251 8.1880342 12.258202) with tilt (8.254933e-14 2.0400517e-13 -3.2204999e-06) triclinic box = (-9.4547251 -8.1880342 -12.261276) to (9.4547251 8.1880342 12.261276) with tilt (8.254933e-14 2.0400517e-13 -3.2204999e-06) triclinic box = (-9.4547251 -8.1880342 -12.261276) to (9.4547251 8.1880342 12.261276) with tilt (8.257003e-14 2.0400517e-13 -3.2204999e-06) triclinic box = (-9.4547251 -8.1880342 -12.261276) to (9.4547251 8.1880342 12.261276) with tilt (8.257003e-14 2.0405632e-13 -3.2204999e-06) triclinic box = (-9.4547251 -8.1880342 -12.261276) to (9.4547251 8.1880342 12.261276) with tilt (8.257003e-14 2.0405632e-13 -3.2213075e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052047 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021232955 estimated relative force accuracy = 6.3942414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.12140781 -1.3016623 9058.7939 9058.841 6985.002 -9.9376612e-09 -4.5111332e-09 0.0057132028 -30.017046 8940.3345 8940.3809 6893.661 -9.8077091e-09 -4.4521423e-09 0.0056384927 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4570953 -8.1880342 -12.261276) to (9.4570953 8.1880342 12.261276) with tilt (8.257003e-14 2.0405632e-13 -3.2213075e-06) triclinic box = (-9.4570953 -8.1900868 -12.261276) to (9.4570953 8.1900868 12.261276) with tilt (8.257003e-14 2.0405632e-13 -3.2213075e-06) triclinic box = (-9.4570953 -8.1900868 -12.26435) to (9.4570953 8.1900868 12.26435) with tilt (8.257003e-14 2.0405632e-13 -3.2213075e-06) triclinic box = (-9.4570953 -8.1900868 -12.26435) to (9.4570953 8.1900868 12.26435) with tilt (8.2590729e-14 2.0405632e-13 -3.2213075e-06) triclinic box = (-9.4570953 -8.1900868 -12.26435) to (9.4570953 8.1900868 12.26435) with tilt (8.2590729e-14 2.0410748e-13 -3.2213075e-06) triclinic box = (-9.4570953 -8.1900868 -12.26435) to (9.4570953 8.1900868 12.26435) with tilt (8.2590729e-14 2.0410748e-13 -3.222115e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050686 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002124819 estimated relative force accuracy = 6.3988293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.11034924 -1.3017278 8271.182 8271.2251 5914.297 -1.0024856e-08 -4.5451317e-09 0.0057388944 -30.018555 8163.0219 8163.0645 5836.9574 -9.893764e-09 -4.4856962e-09 0.0056638484 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4594655 -8.1900868 -12.26435) to (9.4594655 8.1900868 12.26435) with tilt (8.2590729e-14 2.0410748e-13 -3.222115e-06) triclinic box = (-9.4594655 -8.1921395 -12.26435) to (9.4594655 8.1921395 12.26435) with tilt (8.2590729e-14 2.0410748e-13 -3.222115e-06) triclinic box = (-9.4594655 -8.1921395 -12.267424) to (9.4594655 8.1921395 12.267424) with tilt (8.2590729e-14 2.0410748e-13 -3.222115e-06) triclinic box = (-9.4594655 -8.1921395 -12.267424) to (9.4594655 8.1921395 12.267424) with tilt (8.2611429e-14 2.0410748e-13 -3.222115e-06) triclinic box = (-9.4594655 -8.1921395 -12.267424) to (9.4594655 8.1921395 12.267424) with tilt (8.2611429e-14 2.0415863e-13 -3.222115e-06) triclinic box = (-9.4594655 -8.1921395 -12.267424) to (9.4594655 8.1921395 12.267424) with tilt (8.2611429e-14 2.0415863e-13 -3.2229226e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049324 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021263433 estimated relative force accuracy = 6.4034197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.099289201 -1.3017858 7484.555 7484.5951 4844.8317 -1.0107458e-08 -4.9021701e-09 0.0057129413 -30.019894 7386.6814 7386.721 4781.4772 -9.9752856e-09 -4.8380657e-09 0.0056382347 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4618357 -8.1921395 -12.267424) to (9.4618357 8.1921395 12.267424) with tilt (8.2611429e-14 2.0415863e-13 -3.2229226e-06) triclinic box = (-9.4618357 -8.1941921 -12.267424) to (9.4618357 8.1941921 12.267424) with tilt (8.2611429e-14 2.0415863e-13 -3.2229226e-06) triclinic box = (-9.4618357 -8.1941921 -12.270497) to (9.4618357 8.1941921 12.270497) with tilt (8.2611429e-14 2.0415863e-13 -3.2229226e-06) triclinic box = (-9.4618357 -8.1941921 -12.270497) to (9.4618357 8.1941921 12.270497) with tilt (8.2632128e-14 2.0415863e-13 -3.2229226e-06) triclinic box = (-9.4618357 -8.1941921 -12.270497) to (9.4618357 8.1941921 12.270497) with tilt (8.2632128e-14 2.0420979e-13 -3.2229226e-06) triclinic box = (-9.4618357 -8.1941921 -12.270497) to (9.4618357 8.1941921 12.270497) with tilt (8.2632128e-14 2.0420979e-13 -3.2237301e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047963 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021278685 estimated relative force accuracy = 6.4080127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.088227653 -1.3018369 6698.8343 6698.8706 3776.6977 -1.0137882e-08 -4.9627182e-09 0.0056218562 -30.021072 6611.2355 6611.2712 3727.3108 -1.0005311e-08 -4.8978221e-09 0.0055483407 Loop time of 1.513e-06 on 1 procs for 0 steps with 432 atoms 132.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.513e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4642059 -8.1941921 -12.270497) to (9.4642059 8.1941921 12.270497) with tilt (8.2632128e-14 2.0420979e-13 -3.2237301e-06) triclinic box = (-9.4642059 -8.1962448 -12.270497) to (9.4642059 8.1962448 12.270497) with tilt (8.2632128e-14 2.0420979e-13 -3.2237301e-06) triclinic box = (-9.4642059 -8.1962448 -12.273571) to (9.4642059 8.1962448 12.273571) with tilt (8.2632128e-14 2.0420979e-13 -3.2237301e-06) triclinic box = (-9.4642059 -8.1962448 -12.273571) to (9.4642059 8.1962448 12.273571) with tilt (8.2652827e-14 2.0420979e-13 -3.2237301e-06) triclinic box = (-9.4642059 -8.1962448 -12.273571) to (9.4642059 8.1962448 12.273571) with tilt (8.2652827e-14 2.0426094e-13 -3.2237301e-06) triclinic box = (-9.4642059 -8.1962448 -12.273571) to (9.4642059 8.1962448 12.273571) with tilt (8.2652827e-14 2.0426094e-13 -3.2245377e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046602 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021293945 estimated relative force accuracy = 6.4126082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.077164762 -1.3018804 5914.1069 5914.139 2709.8494 -1.0268848e-08 -5.29159e-09 0.0055691473 -30.022075 5836.7697 5836.8013 2674.4134 -1.0134565e-08 -5.2223933e-09 0.0054963211 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4665761 -8.1962448 -12.273571) to (9.4665761 8.1962448 12.273571) with tilt (8.2652827e-14 2.0426094e-13 -3.2245377e-06) triclinic box = (-9.4665761 -8.1982974 -12.273571) to (9.4665761 8.1982974 12.273571) with tilt (8.2652827e-14 2.0426094e-13 -3.2245377e-06) triclinic box = (-9.4665761 -8.1982974 -12.276645) to (9.4665761 8.1982974 12.276645) with tilt (8.2652827e-14 2.0426094e-13 -3.2245377e-06) triclinic box = (-9.4665761 -8.1982974 -12.276645) to (9.4665761 8.1982974 12.276645) with tilt (8.2673527e-14 2.0426094e-13 -3.2245377e-06) triclinic box = (-9.4665761 -8.1982974 -12.276645) to (9.4665761 8.1982974 12.276645) with tilt (8.2673527e-14 2.043121e-13 -3.2245377e-06) triclinic box = (-9.4665761 -8.1982974 -12.276645) to (9.4665761 8.1982974 12.276645) with tilt (8.2673527e-14 2.043121e-13 -3.2253452e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045241 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021309213 estimated relative force accuracy = 6.4172063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.066100359 -1.301917 5130.2904 5130.3201 1644.2485 -1.0338582e-08 -5.561449e-09 0.0055665736 -30.022918 5063.203 5063.2323 1622.7471 -1.0203387e-08 -5.4887234e-09 0.005493781 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4689463 -8.1982974 -12.276645) to (9.4689463 8.1982974 12.276645) with tilt (8.2673527e-14 2.043121e-13 -3.2253452e-06) triclinic box = (-9.4689463 -8.2003501 -12.276645) to (9.4689463 8.2003501 12.276645) with tilt (8.2673527e-14 2.043121e-13 -3.2253452e-06) triclinic box = (-9.4689463 -8.2003501 -12.279719) to (9.4689463 8.2003501 12.279719) with tilt (8.2673527e-14 2.043121e-13 -3.2253452e-06) triclinic box = (-9.4689463 -8.2003501 -12.279719) to (9.4689463 8.2003501 12.279719) with tilt (8.2694226e-14 2.043121e-13 -3.2253452e-06) triclinic box = (-9.4689463 -8.2003501 -12.279719) to (9.4689463 8.2003501 12.279719) with tilt (8.2694226e-14 2.0436325e-13 -3.2253452e-06) triclinic box = (-9.4689463 -8.2003501 -12.279719) to (9.4689463 8.2003501 12.279719) with tilt (8.2694226e-14 2.0436325e-13 -3.2261528e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043881 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002132449 estimated relative force accuracy = 6.421807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.055034567 -1.3019462 4347.4279 4347.4538 579.94306 -1.038409e-08 -5.7166392e-09 0.0056600594 -30.023592 4290.5777 4290.6033 572.3593 -1.02483e-08 -5.6418842e-09 0.0055860443 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4713165 -8.2003501 -12.279719) to (9.4713165 8.2003501 12.279719) with tilt (8.2694226e-14 2.0436325e-13 -3.2261528e-06) triclinic box = (-9.4713165 -8.2024027 -12.279719) to (9.4713165 8.2024027 12.279719) with tilt (8.2694226e-14 2.0436325e-13 -3.2261528e-06) triclinic box = (-9.4713165 -8.2024027 -12.282792) to (9.4713165 8.2024027 12.282792) with tilt (8.2694226e-14 2.0436325e-13 -3.2261528e-06) triclinic box = (-9.4713165 -8.2024027 -12.282792) to (9.4713165 8.2024027 12.282792) with tilt (8.2714926e-14 2.0436325e-13 -3.2261528e-06) triclinic box = (-9.4713165 -8.2024027 -12.282792) to (9.4713165 8.2024027 12.282792) with tilt (8.2714926e-14 2.0441441e-13 -3.2261528e-06) triclinic box = (-9.4713165 -8.2024027 -12.282792) to (9.4713165 8.2024027 12.282792) with tilt (8.2714926e-14 2.0441441e-13 -3.2269603e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2704252 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021339776 estimated relative force accuracy = 6.4264102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.043967329 -1.301968 3565.5195 3565.5415 -483.06969 -1.0439931e-08 -5.7746855e-09 0.0054738644 -30.024097 3518.8941 3518.9158 -476.75271 -1.0303411e-08 -5.6991715e-09 0.0054022842 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4736867 -8.2024027 -12.282792) to (9.4736867 8.2024027 12.282792) with tilt (8.2714926e-14 2.0441441e-13 -3.2269603e-06) triclinic box = (-9.4736867 -8.2044554 -12.282792) to (9.4736867 8.2044554 12.282792) with tilt (8.2714926e-14 2.0441441e-13 -3.2269603e-06) triclinic box = (-9.4736867 -8.2044554 -12.285866) to (9.4736867 8.2044554 12.285866) with tilt (8.2714926e-14 2.0441441e-13 -3.2269603e-06) triclinic box = (-9.4736867 -8.2044554 -12.285866) to (9.4736867 8.2044554 12.285866) with tilt (8.2735625e-14 2.0441441e-13 -3.2269603e-06) triclinic box = (-9.4736867 -8.2044554 -12.285866) to (9.4736867 8.2044554 12.285866) with tilt (8.2735625e-14 2.0446556e-13 -3.2269603e-06) triclinic box = (-9.4736867 -8.2044554 -12.285866) to (9.4736867 8.2044554 12.285866) with tilt (8.2735625e-14 2.0446556e-13 -3.2277679e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041159 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135507 estimated relative force accuracy = 6.4310159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.032898646 -1.3019828 2784.5368 2784.5554 -1544.8224 -1.0566328e-08 -5.6288904e-09 0.0054389848 -30.024437 2748.1241 2748.1426 -1524.6212 -1.0428155e-08 -5.5552829e-09 0.0053678607 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4760569 -8.2044554 -12.285866) to (9.4760569 8.2044554 12.285866) with tilt (8.2735625e-14 2.0446556e-13 -3.2277679e-06) triclinic box = (-9.4760569 -8.2065081 -12.285866) to (9.4760569 8.2065081 12.285866) with tilt (8.2735625e-14 2.0446556e-13 -3.2277679e-06) triclinic box = (-9.4760569 -8.2065081 -12.28894) to (9.4760569 8.2065081 12.28894) with tilt (8.2735625e-14 2.0446556e-13 -3.2277679e-06) triclinic box = (-9.4760569 -8.2065081 -12.28894) to (9.4760569 8.2065081 12.28894) with tilt (8.2756325e-14 2.0446556e-13 -3.2277679e-06) triclinic box = (-9.4760569 -8.2065081 -12.28894) to (9.4760569 8.2065081 12.28894) with tilt (8.2756325e-14 2.0451671e-13 -3.2277679e-06) triclinic box = (-9.4760569 -8.2065081 -12.28894) to (9.4760569 8.2065081 12.28894) with tilt (8.2756325e-14 2.0451671e-13 -3.2285754e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039798 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021370373 estimated relative force accuracy = 6.4356243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.021828576 -1.3019902 2004.4998 2004.5162 -2605.3051 -1.0567491e-08 -5.6030087e-09 0.0055936109 -30.024608 1978.2875 1978.3036 -2571.2362 -1.0429302e-08 -5.5297397e-09 0.0055204648 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4784271 -8.2065081 -12.28894) to (9.4784271 8.2065081 12.28894) with tilt (8.2756325e-14 2.0451671e-13 -3.2285754e-06) triclinic box = (-9.4784271 -8.2085607 -12.28894) to (9.4784271 8.2085607 12.28894) with tilt (8.2756325e-14 2.0451671e-13 -3.2285754e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2756325e-14 2.0451671e-13 -3.2285754e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2777024e-14 2.0451671e-13 -3.2285754e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2777024e-14 2.0456787e-13 -3.2285754e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2777024e-14 2.0456787e-13 -3.2293829e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038438 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021385684 estimated relative force accuracy = 6.4402352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.01075705 -1.3019905 1225.3696 1225.3811 -3664.5133 -1.0649538e-08 -5.6909028e-09 0.0055061975 -30.024615 1209.3458 1209.3571 -3616.5935 -1.0510277e-08 -5.6164844e-09 0.0054341944 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4807973 -8.2085607 -12.292014) to (9.4807973 8.2085607 12.292014) with tilt (8.2777024e-14 2.0456787e-13 -3.2293829e-06) triclinic box = (-9.4807973 -8.2106134 -12.292014) to (9.4807973 8.2106134 12.292014) with tilt (8.2777024e-14 2.0456787e-13 -3.2293829e-06) triclinic box = (-9.4807973 -8.2106134 -12.295087) to (9.4807973 8.2106134 12.295087) with tilt (8.2777024e-14 2.0456787e-13 -3.2293829e-06) triclinic box = (-9.4807973 -8.2106134 -12.295087) to (9.4807973 8.2106134 12.295087) with tilt (8.2797723e-14 2.0456787e-13 -3.2293829e-06) triclinic box = (-9.4807973 -8.2106134 -12.295087) to (9.4807973 8.2106134 12.295087) with tilt (8.2797723e-14 2.0461902e-13 -3.2293829e-06) triclinic box = (-9.4807973 -8.2106134 -12.295087) to (9.4807973 8.2106134 12.295087) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037078 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021401004 estimated relative force accuracy = 6.4448486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.00036638419 -1.3019835 447.21667 447.22563 -4722.4548 -1.0799966e-08 -6.0321653e-09 0.0055339011 -30.024454 441.36854 441.37738 -4660.7005 -1.0658738e-08 -5.9532843e-09 0.0054615357 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4831675 -8.2106134 -12.295087) to (9.4831675 8.2106134 12.295087) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4831675 -8.212666 -12.295087) to (9.4831675 8.212666 12.295087) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4831675 -8.212666 -12.298161) to (9.4831675 8.212666 12.298161) with tilt (8.2797723e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4831675 -8.212666 -12.298161) to (9.4831675 8.212666 12.298161) with tilt (8.2818423e-14 2.0461902e-13 -3.2301905e-06) triclinic box = (-9.4831675 -8.212666 -12.298161) to (9.4831675 8.212666 12.298161) with tilt (8.2818423e-14 2.0467018e-13 -3.2301905e-06) triclinic box = (-9.4831675 -8.212666 -12.298161) to (9.4831675 8.212666 12.298161) with tilt (8.2818423e-14 2.0467018e-13 -3.230998e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035717 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021416332 estimated relative force accuracy = 6.4494647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.011440363 -1.3019692 -330.01739 -330.01096 -5779.1283 -1.0933044e-08 -6.2696245e-09 0.0055395208 -30.024124 -325.70184 -325.6955 -5703.5562 -1.0790076e-08 -6.1876383e-09 0.005467082 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4855377 -8.212666 -12.298161) to (9.4855377 8.212666 12.298161) with tilt (8.2818423e-14 2.0467018e-13 -3.230998e-06) triclinic box = (-9.4855377 -8.2147187 -12.298161) to (9.4855377 8.2147187 12.298161) with tilt (8.2818423e-14 2.0467018e-13 -3.230998e-06) triclinic box = (-9.4855377 -8.2147187 -12.301235) to (9.4855377 8.2147187 12.301235) with tilt (8.2818423e-14 2.0467018e-13 -3.230998e-06) triclinic box = (-9.4855377 -8.2147187 -12.301235) to (9.4855377 8.2147187 12.301235) with tilt (8.2839122e-14 2.0467018e-13 -3.230998e-06) triclinic box = (-9.4855377 -8.2147187 -12.301235) to (9.4855377 8.2147187 12.301235) with tilt (8.2839122e-14 2.0472133e-13 -3.230998e-06) triclinic box = (-9.4855377 -8.2147187 -12.301235) to (9.4855377 8.2147187 12.301235) with tilt (8.2839122e-14 2.0472133e-13 -3.2318056e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034357 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021431668 estimated relative force accuracy = 6.4540833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.022515716 -1.3019479 -1106.3562 -1106.3545 -6834.546 -1.1033113e-08 -6.8542585e-09 0.0054407139 -30.023633 -1091.8887 -1091.887 -6745.1725 -1.0888835e-08 -6.7646272e-09 0.0053695671 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4879079 -8.2147187 -12.301235) to (9.4879079 8.2147187 12.301235) with tilt (8.2839122e-14 2.0472133e-13 -3.2318056e-06) triclinic box = (-9.4879079 -8.2167713 -12.301235) to (9.4879079 8.2167713 12.301235) with tilt (8.2839122e-14 2.0472133e-13 -3.2318056e-06) triclinic box = (-9.4879079 -8.2167713 -12.304309) to (9.4879079 8.2167713 12.304309) with tilt (8.2839122e-14 2.0472133e-13 -3.2318056e-06) triclinic box = (-9.4879079 -8.2167713 -12.304309) to (9.4879079 8.2167713 12.304309) with tilt (8.2859822e-14 2.0472133e-13 -3.2318056e-06) triclinic box = (-9.4879079 -8.2167713 -12.304309) to (9.4879079 8.2167713 12.304309) with tilt (8.2859822e-14 2.0477249e-13 -3.2318056e-06) triclinic box = (-9.4879079 -8.2167713 -12.304309) to (9.4879079 8.2167713 12.304309) with tilt (8.2859822e-14 2.0477249e-13 -3.2326131e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032997 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021447013 estimated relative force accuracy = 6.4587044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.033592404 -1.3019192 -1881.7264 -1881.7286 -7888.7285 -1.1105729e-08 -7.074824e-09 0.0057263316 -30.022971 -1857.1196 -1857.1217 -7785.5697 -1.0960502e-08 -6.9823084e-09 0.0056514499 Loop time of 6.42e-07 on 1 procs for 0 steps with 432 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4902781 -8.2167713 -12.304309) to (9.4902781 8.2167713 12.304309) with tilt (8.2859822e-14 2.0477249e-13 -3.2326131e-06) triclinic box = (-9.4902781 -8.218824 -12.304309) to (9.4902781 8.218824 12.304309) with tilt (8.2859822e-14 2.0477249e-13 -3.2326131e-06) triclinic box = (-9.4902781 -8.218824 -12.307383) to (9.4902781 8.218824 12.307383) with tilt (8.2859822e-14 2.0477249e-13 -3.2326131e-06) triclinic box = (-9.4902781 -8.218824 -12.307383) to (9.4902781 8.218824 12.307383) with tilt (8.2880521e-14 2.0477249e-13 -3.2326131e-06) triclinic box = (-9.4902781 -8.218824 -12.307383) to (9.4902781 8.218824 12.307383) with tilt (8.2880521e-14 2.0482364e-13 -3.2326131e-06) triclinic box = (-9.4902781 -8.218824 -12.307383) to (9.4902781 8.218824 12.307383) with tilt (8.2880521e-14 2.0482364e-13 -3.2334207e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031637 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021462367 estimated relative force accuracy = 6.4633281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.044670552 -1.3018833 -2656.1645 -2656.1696 -8941.6107 -1.1177023e-08 -7.2350926e-09 0.005401555 -30.022142 -2621.4305 -2621.4356 -8824.6837 -1.1030864e-08 -7.1404812e-09 0.0053309203 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4926483 -8.218824 -12.307383) to (9.4926483 8.218824 12.307383) with tilt (8.2880521e-14 2.0482364e-13 -3.2334207e-06) triclinic box = (-9.4926483 -8.2208766 -12.307383) to (9.4926483 8.2208766 12.307383) with tilt (8.2880521e-14 2.0482364e-13 -3.2334207e-06) triclinic box = (-9.4926483 -8.2208766 -12.310456) to (9.4926483 8.2208766 12.310456) with tilt (8.2880521e-14 2.0482364e-13 -3.2334207e-06) triclinic box = (-9.4926483 -8.2208766 -12.310456) to (9.4926483 8.2208766 12.310456) with tilt (8.2901221e-14 2.0482364e-13 -3.2334207e-06) triclinic box = (-9.4926483 -8.2208766 -12.310456) to (9.4926483 8.2208766 12.310456) with tilt (8.2901221e-14 2.048748e-13 -3.2334207e-06) triclinic box = (-9.4926483 -8.2208766 -12.310456) to (9.4926483 8.2208766 12.310456) with tilt (8.2901221e-14 2.048748e-13 -3.2342282e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030277 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021477729 estimated relative force accuracy = 6.4679544e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.055750078 -1.3018402 -3429.7181 -3429.7267 -9993.2631 -1.1222654e-08 -7.4802061e-09 0.0052980909 -30.021149 -3384.8686 -3384.8771 -9862.5838 -1.1075898e-08 -7.3823895e-09 0.0052288092 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4950185 -8.2208766 -12.310456) to (9.4950185 8.2208766 12.310456) with tilt (8.2901221e-14 2.048748e-13 -3.2342282e-06) triclinic box = (-9.4950185 -8.2229293 -12.310456) to (9.4950185 8.2229293 12.310456) with tilt (8.2901221e-14 2.048748e-13 -3.2342282e-06) triclinic box = (-9.4950185 -8.2229293 -12.31353) to (9.4950185 8.2229293 12.31353) with tilt (8.2901221e-14 2.048748e-13 -3.2342282e-06) triclinic box = (-9.4950185 -8.2229293 -12.31353) to (9.4950185 8.2229293 12.31353) with tilt (8.292192e-14 2.048748e-13 -3.2342282e-06) triclinic box = (-9.4950185 -8.2229293 -12.31353) to (9.4950185 8.2229293 12.31353) with tilt (8.292192e-14 2.0492595e-13 -3.2342282e-06) triclinic box = (-9.4950185 -8.2229293 -12.31353) to (9.4950185 8.2229293 12.31353) with tilt (8.292192e-14 2.0492595e-13 -3.2350358e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028917 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000214931 estimated relative force accuracy = 6.4725832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.066830925 -1.3017899 -4202.3395 -4202.3498 -11043.676 -1.1286447e-08 -7.4943947e-09 0.0054511512 -30.01999 -4147.3866 -4147.3967 -10899.261 -1.1138857e-08 -7.3963925e-09 0.0053798679 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4973887 -8.2229293 -12.31353) to (9.4973887 8.2229293 12.31353) with tilt (8.292192e-14 2.0492595e-13 -3.2350358e-06) triclinic box = (-9.4973887 -8.2249819 -12.31353) to (9.4973887 8.2249819 12.31353) with tilt (8.292192e-14 2.0492595e-13 -3.2350358e-06) triclinic box = (-9.4973887 -8.2249819 -12.316604) to (9.4973887 8.2249819 12.316604) with tilt (8.292192e-14 2.0492595e-13 -3.2350358e-06) triclinic box = (-9.4973887 -8.2249819 -12.316604) to (9.4973887 8.2249819 12.316604) with tilt (8.2942619e-14 2.0492595e-13 -3.2350358e-06) triclinic box = (-9.4973887 -8.2249819 -12.316604) to (9.4973887 8.2249819 12.316604) with tilt (8.2942619e-14 2.0497711e-13 -3.2350358e-06) triclinic box = (-9.4973887 -8.2249819 -12.316604) to (9.4973887 8.2249819 12.316604) with tilt (8.2942619e-14 2.0497711e-13 -3.2358433e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027557 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021508479 estimated relative force accuracy = 6.4772147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.077913173 -1.3017323 -4974.006 -4974.0216 -12092.816 -1.1378933e-08 -7.7414075e-09 0.0055656792 -30.018661 -4908.9622 -4908.9776 -11934.681 -1.1230134e-08 -7.6401752e-09 0.0054928983 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4997589 -8.2249819 -12.316604) to (9.4997589 8.2249819 12.316604) with tilt (8.2942619e-14 2.0497711e-13 -3.2358433e-06) triclinic box = (-9.4997589 -8.2270346 -12.316604) to (9.4997589 8.2270346 12.316604) with tilt (8.2942619e-14 2.0497711e-13 -3.2358433e-06) triclinic box = (-9.4997589 -8.2270346 -12.319678) to (9.4997589 8.2270346 12.319678) with tilt (8.2942619e-14 2.0497711e-13 -3.2358433e-06) triclinic box = (-9.4997589 -8.2270346 -12.319678) to (9.4997589 8.2270346 12.319678) with tilt (8.2963319e-14 2.0497711e-13 -3.2358433e-06) triclinic box = (-9.4997589 -8.2270346 -12.319678) to (9.4997589 8.2270346 12.319678) with tilt (8.2963319e-14 2.0502826e-13 -3.2358433e-06) triclinic box = (-9.4997589 -8.2270346 -12.319678) to (9.4997589 8.2270346 12.319678) with tilt (8.2963319e-14 2.0502826e-13 -3.2366509e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026197 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021523867 estimated relative force accuracy = 6.4818486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.088996786 -1.3016674 -5744.767 -5744.7849 -13140.697 -8.1330027e-08 -4.2325976e-08 0.0055169066 -30.017164 -5669.6443 -5669.6619 -12968.86 -8.0266496e-08 -4.1772491e-08 0.0054447635 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5021291 -8.2270346 -12.319678) to (9.5021291 8.2270346 12.319678) with tilt (8.2963319e-14 2.0502826e-13 -3.2366509e-06) triclinic box = (-9.5021291 -8.2290872 -12.319678) to (9.5021291 8.2290872 12.319678) with tilt (8.2963319e-14 2.0502826e-13 -3.2366509e-06) triclinic box = (-9.5021291 -8.2290872 -12.322751) to (9.5021291 8.2290872 12.322751) with tilt (8.2963319e-14 2.0502826e-13 -3.2366509e-06) triclinic box = (-9.5021291 -8.2290872 -12.322751) to (9.5021291 8.2290872 12.322751) with tilt (8.2984018e-14 2.0502826e-13 -3.2366509e-06) triclinic box = (-9.5021291 -8.2290872 -12.322751) to (9.5021291 8.2290872 12.322751) with tilt (8.2984018e-14 2.0507942e-13 -3.2366509e-06) triclinic box = (-9.5021291 -8.2290872 -12.322751) to (9.5021291 8.2290872 12.322751) with tilt (8.2984018e-14 2.0507942e-13 -3.2374584e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024838 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021539263 estimated relative force accuracy = 6.4864852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.10008177 -1.3015956 -6514.6518 -6514.6724 -14187.376 -1.1752959e-08 -7.8510011e-09 0.0053207639 -30.015509 -6429.4614 -6429.4818 -14001.852 -1.1599268e-08 -7.7483357e-09 0.0052511857 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5044993 -8.2290872 -12.322751) to (9.5044993 8.2290872 12.322751) with tilt (8.2984018e-14 2.0507942e-13 -3.2374584e-06) triclinic box = (-9.5044993 -8.2311399 -12.322751) to (9.5044993 8.2311399 12.322751) with tilt (8.2984018e-14 2.0507942e-13 -3.2374584e-06) triclinic box = (-9.5044993 -8.2311399 -12.325825) to (9.5044993 8.2311399 12.325825) with tilt (8.2984018e-14 2.0507942e-13 -3.2374584e-06) triclinic box = (-9.5044993 -8.2311399 -12.325825) to (9.5044993 8.2311399 12.325825) with tilt (8.3004718e-14 2.0507942e-13 -3.2374584e-06) triclinic box = (-9.5044993 -8.2311399 -12.325825) to (9.5044993 8.2311399 12.325825) with tilt (8.3004718e-14 2.0513057e-13 -3.2374584e-06) triclinic box = (-9.5044993 -8.2311399 -12.325825) to (9.5044993 8.2311399 12.325825) with tilt (8.3004718e-14 2.0513057e-13 -3.238266e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023478 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021554668 estimated relative force accuracy = 6.4911243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.11116802 -1.3015164 -7283.5692 -7283.5934 -15232.79 -1.1978884e-08 -7.4618583e-09 0.0054980552 -30.01368 -7188.3239 -7188.3478 -15033.595 -1.1822239e-08 -7.3642816e-09 0.0054261586 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5068695 -8.2311399 -12.325825) to (9.5068695 8.2311399 12.325825) with tilt (8.3004718e-14 2.0513057e-13 -3.238266e-06) triclinic box = (-9.5068695 -8.2331925 -12.325825) to (9.5068695 8.2331925 12.325825) with tilt (8.3004718e-14 2.0513057e-13 -3.238266e-06) triclinic box = (-9.5068695 -8.2331925 -12.328899) to (9.5068695 8.2331925 12.328899) with tilt (8.3004718e-14 2.0513057e-13 -3.238266e-06) triclinic box = (-9.5068695 -8.2331925 -12.328899) to (9.5068695 8.2331925 12.328899) with tilt (8.3025417e-14 2.0513057e-13 -3.238266e-06) triclinic box = (-9.5068695 -8.2331925 -12.328899) to (9.5068695 8.2331925 12.328899) with tilt (8.3025417e-14 2.0518173e-13 -3.238266e-06) triclinic box = (-9.5068695 -8.2331925 -12.328899) to (9.5068695 8.2331925 12.328899) with tilt (8.3025417e-14 2.0518173e-13 -3.2390735e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022119 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021570081 estimated relative force accuracy = 6.4957659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.12225574 -1.3014299 -8051.5965 -8051.625 -16276.956 -1.2248243e-08 -7.0124123e-09 0.0052759642 -30.011687 -7946.3079 -7946.3361 -16064.107 -1.2088076e-08 -6.9207129e-09 0.0052069719 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5092397 -8.2331925 -12.328899) to (9.5092397 8.2331925 12.328899) with tilt (8.3025417e-14 2.0518173e-13 -3.2390735e-06) triclinic box = (-9.5092397 -8.2352452 -12.328899) to (9.5092397 8.2352452 12.328899) with tilt (8.3025417e-14 2.0518173e-13 -3.2390735e-06) triclinic box = (-9.5092397 -8.2352452 -12.331973) to (9.5092397 8.2352452 12.331973) with tilt (8.3025417e-14 2.0518173e-13 -3.2390735e-06) triclinic box = (-9.5092397 -8.2352452 -12.331973) to (9.5092397 8.2352452 12.331973) with tilt (8.3046117e-14 2.0518173e-13 -3.2390735e-06) triclinic box = (-9.5092397 -8.2352452 -12.331973) to (9.5092397 8.2352452 12.331973) with tilt (8.3046117e-14 2.0523288e-13 -3.2390735e-06) triclinic box = (-9.5092397 -8.2352452 -12.331973) to (9.5092397 8.2352452 12.331973) with tilt (8.3046117e-14 2.0523288e-13 -3.2398811e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020759 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021585503 estimated relative force accuracy = 6.5004102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.13334471 -1.3013363 -8818.7129 -8818.743 -17319.897 -1.2523804e-08 -7.1140361e-09 0.0055329483 -30.009528 -8703.393 -8703.4227 -17093.409 -1.2360033e-08 -7.0210078e-09 0.0054605954 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5116099 -8.2352452 -12.331973) to (9.5116099 8.2352452 12.331973) with tilt (8.3046117e-14 2.0523288e-13 -3.2398811e-06) triclinic box = (-9.5116099 -8.2372979 -12.331973) to (9.5116099 8.2372979 12.331973) with tilt (8.3046117e-14 2.0523288e-13 -3.2398811e-06) triclinic box = (-9.5116099 -8.2372979 -12.335047) to (9.5116099 8.2372979 12.335047) with tilt (8.3046117e-14 2.0523288e-13 -3.2398811e-06) triclinic box = (-9.5116099 -8.2372979 -12.335047) to (9.5116099 8.2372979 12.335047) with tilt (8.3066816e-14 2.0523288e-13 -3.2398811e-06) triclinic box = (-9.5116099 -8.2372979 -12.335047) to (9.5116099 8.2372979 12.335047) with tilt (8.3066816e-14 2.0528404e-13 -3.2398811e-06) triclinic box = (-9.5116099 -8.2372979 -12.335047) to (9.5116099 8.2372979 12.335047) with tilt (8.3066816e-14 2.0528404e-13 -3.2406886e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270194 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021600934 estimated relative force accuracy = 6.505057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.14443501 -1.3012354 -9584.9076 -9584.9426 -18361.61 -1.268107e-08 -7.3945242e-09 0.0052215487 -30.007201 -9459.5683 -9459.6028 -18121.5 -1.2515243e-08 -7.297828e-09 0.0051532679 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5139801 -8.2372979 -12.335047) to (9.5139801 8.2372979 12.335047) with tilt (8.3066816e-14 2.0528404e-13 -3.2406886e-06) triclinic box = (-9.5139801 -8.2393505 -12.335047) to (9.5139801 8.2393505 12.335047) with tilt (8.3066816e-14 2.0528404e-13 -3.2406886e-06) triclinic box = (-9.5139801 -8.2393505 -12.33812) to (9.5139801 8.2393505 12.33812) with tilt (8.3066816e-14 2.0528404e-13 -3.2406886e-06) triclinic box = (-9.5139801 -8.2393505 -12.33812) to (9.5139801 8.2393505 12.33812) with tilt (8.3087515e-14 2.0528404e-13 -3.2406886e-06) triclinic box = (-9.5139801 -8.2393505 -12.33812) to (9.5139801 8.2393505 12.33812) with tilt (8.3087515e-14 2.0533519e-13 -3.2406886e-06) triclinic box = (-9.5139801 -8.2393505 -12.33812) to (9.5139801 8.2393505 12.33812) with tilt (8.3087515e-14 2.0533519e-13 -3.2414962e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018041 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021616372 estimated relative force accuracy = 6.5097064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.15552673 -1.3011273 -10350.212 -10350.249 -19402.069 -1.2961552e-08 -7.8345769e-09 0.0052388944 -30.004709 -10214.865 -10214.901 -19148.354 -1.2792058e-08 -7.7321262e-09 0.0051703868 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5163503 -8.2393505 -12.33812) to (9.5163503 8.2393505 12.33812) with tilt (8.3087515e-14 2.0533519e-13 -3.2414962e-06) triclinic box = (-9.5163503 -8.2414032 -12.33812) to (9.5163503 8.2414032 12.33812) with tilt (8.3087515e-14 2.0533519e-13 -3.2414962e-06) triclinic box = (-9.5163503 -8.2414032 -12.341194) to (9.5163503 8.2414032 12.341194) with tilt (8.3087515e-14 2.0533519e-13 -3.2414962e-06) triclinic box = (-9.5163503 -8.2414032 -12.341194) to (9.5163503 8.2414032 12.341194) with tilt (8.3108215e-14 2.0533519e-13 -3.2414962e-06) triclinic box = (-9.5163503 -8.2414032 -12.341194) to (9.5163503 8.2414032 12.341194) with tilt (8.3108215e-14 2.0538635e-13 -3.2414962e-06) triclinic box = (-9.5163503 -8.2414032 -12.341194) to (9.5163503 8.2414032 12.341194) with tilt (8.3108215e-14 2.0538635e-13 -3.2423037e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016682 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002163182 estimated relative force accuracy = 6.5143583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.16661971 -1.301012 -11114.589 -11114.63 -20441.319 -1.3198361e-08 -8.2777438e-09 0.00516502 -30.002049 -10969.246 -10969.287 -20174.013 -1.302577e-08 -8.169498e-09 0.0050974784 Loop time of 1.213e-06 on 1 procs for 0 steps with 432 atoms 164.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.213e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5187205 -8.2414032 -12.341194) to (9.5187205 8.2414032 12.341194) with tilt (8.3108215e-14 2.0538635e-13 -3.2423037e-06) triclinic box = (-9.5187205 -8.2434558 -12.341194) to (9.5187205 8.2434558 12.341194) with tilt (8.3108215e-14 2.0538635e-13 -3.2423037e-06) triclinic box = (-9.5187205 -8.2434558 -12.344268) to (9.5187205 8.2434558 12.344268) with tilt (8.3108215e-14 2.0538635e-13 -3.2423037e-06) triclinic box = (-9.5187205 -8.2434558 -12.344268) to (9.5187205 8.2434558 12.344268) with tilt (8.3128914e-14 2.0538635e-13 -3.2423037e-06) triclinic box = (-9.5187205 -8.2434558 -12.344268) to (9.5187205 8.2434558 12.344268) with tilt (8.3128914e-14 2.054375e-13 -3.2423037e-06) triclinic box = (-9.5187205 -8.2434558 -12.344268) to (9.5187205 8.2434558 12.344268) with tilt (8.3128914e-14 2.054375e-13 -3.2431113e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015323 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021647276 estimated relative force accuracy = 6.5190128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.17771401 -1.3008895 -11878.071 -11878.114 -21479.325 -1.3448203e-08 -9.2008123e-09 0.0052804112 -29.999224 -11722.745 -11722.787 -21198.446 -1.3272345e-08 -9.0804957e-09 0.0052113607 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5210907 -8.2434558 -12.344268) to (9.5210907 8.2434558 12.344268) with tilt (8.3128914e-14 2.054375e-13 -3.2431113e-06) triclinic box = (-9.5210907 -8.2455085 -12.344268) to (9.5210907 8.2455085 12.344268) with tilt (8.3128914e-14 2.054375e-13 -3.2431113e-06) triclinic box = (-9.5210907 -8.2455085 -12.347342) to (9.5210907 8.2455085 12.347342) with tilt (8.3128914e-14 2.054375e-13 -3.2431113e-06) triclinic box = (-9.5210907 -8.2455085 -12.347342) to (9.5210907 8.2455085 12.347342) with tilt (8.3149614e-14 2.054375e-13 -3.2431113e-06) triclinic box = (-9.5210907 -8.2455085 -12.347342) to (9.5210907 8.2455085 12.347342) with tilt (8.3149614e-14 2.0548866e-13 -3.2431113e-06) triclinic box = (-9.5210907 -8.2455085 -12.347342) to (9.5210907 8.2455085 12.347342) with tilt (8.3149614e-14 2.0548866e-13 -3.2439188e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013964 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002166274 estimated relative force accuracy = 6.5236699e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.18880969 -1.3007598 -12640.665 -12640.712 -22516.112 -1.3664479e-08 -1.0017202e-08 0.0050667643 -29.996234 -12475.367 -12475.413 -22221.674 -1.3485792e-08 -9.8862101e-09 0.0050005075 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5234609 -8.2455085 -12.347342) to (9.5234609 8.2455085 12.347342) with tilt (8.3149614e-14 2.0548866e-13 -3.2439188e-06) triclinic box = (-9.5234609 -8.2475611 -12.347342) to (9.5234609 8.2475611 12.347342) with tilt (8.3149614e-14 2.0548866e-13 -3.2439188e-06) triclinic box = (-9.5234609 -8.2475611 -12.350415) to (9.5234609 8.2475611 12.350415) with tilt (8.3149614e-14 2.0548866e-13 -3.2439188e-06) triclinic box = (-9.5234609 -8.2475611 -12.350415) to (9.5234609 8.2475611 12.350415) with tilt (8.3170313e-14 2.0548866e-13 -3.2439188e-06) triclinic box = (-9.5234609 -8.2475611 -12.350415) to (9.5234609 8.2475611 12.350415) with tilt (8.3170313e-14 2.0553981e-13 -3.2439188e-06) triclinic box = (-9.5234609 -8.2475611 -12.350415) to (9.5234609 8.2475611 12.350415) with tilt (8.3170313e-14 2.0553981e-13 -3.2447264e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012605 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021678213 estimated relative force accuracy = 6.5283296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.19990657 -1.3006228 -13402.332 -13402.382 -23551.689 -1.3850379e-08 -1.0749094e-08 0.0051826027 -29.993075 -13227.073 -13227.122 -23243.71 -1.3669262e-08 -1.0608531e-08 0.0051148312 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5258311 -8.2475611 -12.350415) to (9.5258311 8.2475611 12.350415) with tilt (8.3170313e-14 2.0553981e-13 -3.2447264e-06) triclinic box = (-9.5258311 -8.2496138 -12.350415) to (9.5258311 8.2496138 12.350415) with tilt (8.3170313e-14 2.0553981e-13 -3.2447264e-06) triclinic box = (-9.5258311 -8.2496138 -12.353489) to (9.5258311 8.2496138 12.353489) with tilt (8.3170313e-14 2.0553981e-13 -3.2447264e-06) triclinic box = (-9.5258311 -8.2496138 -12.353489) to (9.5258311 8.2496138 12.353489) with tilt (8.3191013e-14 2.0553981e-13 -3.2447264e-06) triclinic box = (-9.5258311 -8.2496138 -12.353489) to (9.5258311 8.2496138 12.353489) with tilt (8.3191013e-14 2.0559096e-13 -3.2447264e-06) triclinic box = (-9.5258311 -8.2496138 -12.353489) to (9.5258311 8.2496138 12.353489) with tilt (8.3191013e-14 2.0559096e-13 -3.2455339e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27011246 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021693695 estimated relative force accuracy = 6.5329918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.21100477 -1.3004787 -14163.107 -14163.16 -24586.017 -1.4045284e-08 -1.1339383e-08 0.00527373 -29.989753 -13977.9 -13977.952 -24264.512 -1.3861617e-08 -1.1191101e-08 0.0052047668 Loop time of 1.022e-06 on 1 procs for 0 steps with 432 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5282013 -8.2496138 -12.353489) to (9.5282013 8.2496138 12.353489) with tilt (8.3191013e-14 2.0559096e-13 -3.2455339e-06) triclinic box = (-9.5282013 -8.2516664 -12.353489) to (9.5282013 8.2516664 12.353489) with tilt (8.3191013e-14 2.0559096e-13 -3.2455339e-06) triclinic box = (-9.5282013 -8.2516664 -12.356563) to (9.5282013 8.2516664 12.356563) with tilt (8.3191013e-14 2.0559096e-13 -3.2455339e-06) triclinic box = (-9.5282013 -8.2516664 -12.356563) to (9.5282013 8.2516664 12.356563) with tilt (8.3211712e-14 2.0559096e-13 -3.2455339e-06) triclinic box = (-9.5282013 -8.2516664 -12.356563) to (9.5282013 8.2516664 12.356563) with tilt (8.3211712e-14 2.0564212e-13 -3.2455339e-06) triclinic box = (-9.5282013 -8.2516664 -12.356563) to (9.5282013 8.2516664 12.356563) with tilt (8.3211712e-14 2.0564212e-13 -3.2463414e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27009888 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021709185 estimated relative force accuracy = 6.5376566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 465 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0.22210441 -1.3003272 -14922.985 -14923.042 -25619.139 -1.4260705e-08 -1.1845687e-08 0.0052034965 -29.986259 -14727.842 -14727.897 -25284.125 -1.4074222e-08 -1.1690784e-08 0.0051354517 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 399.29685880316890234 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4784271 -8.2516664 -12.356563) to (9.4784271 8.2516664 12.356563) with tilt (8.3211712e-14 2.0564212e-13 -3.2463414e-06) triclinic box = (-9.4784271 -8.2085607 -12.356563) to (9.4784271 8.2085607 12.356563) with tilt (8.3211712e-14 2.0564212e-13 -3.2463414e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.3211712e-14 2.0564212e-13 -3.2463414e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2777024e-14 2.0564212e-13 -3.2463414e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2777024e-14 2.0456787e-13 -3.2463414e-06) triclinic box = (-9.4784271 -8.2085607 -12.292014) to (9.4784271 8.2085607 12.292014) with tilt (8.2777024e-14 2.0456787e-13 -3.2293829e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038438 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021385684 estimated relative force accuracy = 6.4402352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 465 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 465 0 -1.3019905 1225.3696 1225.3811 -3664.5133 -1.4832951e-08 -1.2375496e-08 0.005506192 -30.024615 1209.3458 1209.3571 -3616.5935 -1.4638984e-08 -1.2213665e-08 0.005434189 474 0 -1.3020076 -0.002058688 -0.002041632 0.00046233172 -1.2024459e-09 -4.5106488e-09 0.002684737 -30.025008 -0.0020317671 -0.0020149341 0.00045628593 -1.1867219e-09 -4.4516642e-09 0.0026496294 Loop time of 0.0798028 on 1 procs for 9 steps with 432 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -30.0246152466295 -30.0250082695334 -30.0250082695334 Force two-norm initial, final = 446.39309 0.00037878169 Force max component initial, final = 403.54493 0.00022661519 Final line search alpha, max atom move = 0.25310206 5.7356771e-05 Iterations, force evaluations = 9 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039002 | 0.039002 | 0.039002 | 0.0 | 48.87 Bond | 0.0087935 | 0.0087935 | 0.0087935 | 0.0 | 11.02 Kspace | 0.012601 | 0.012601 | 0.012601 | 0.0 | 15.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026657 | 0.00026657 | 0.00026657 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8942e-05 | 2.8942e-05 | 2.8942e-05 | 0.0 | 0.04 Other | | 0.01911 | | | 23.95 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037976 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021395379 estimated relative force accuracy = 6.4431547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 474 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.049978211 -1.3020076 -0.00030322919 -0.00028570272 0.00017229351 -1.2362702e-09 -4.3625464e-09 0.0026847526 -30.025008 -0.00029926395 -0.00028196667 0.00017004047 -1.2201038e-09 -4.3054986e-09 0.0026496448 519 0.00035853942 -1.3020294 413.18513 413.19358 -4356.651 4.7209639e-09 1.1574624e-09 0.0061044365 -30.025511 407.78202 407.79036 -4299.6802 4.6592291e-09 1.1423266e-09 0.0060246104 Loop time of 0.204644 on 1 procs for 45 steps with 432 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -30.0250082391796 -30.0255110494809 -30.0255112325295 Force two-norm initial, final = 19.548928 0.13108021 Force max component initial, final = 1.1525249 0.0082681154 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13459 | 0.13459 | 0.13459 | 0.0 | 65.77 Bond | 0.026518 | 0.026518 | 0.026518 | 0.0 | 12.96 Kspace | 0.042148 | 0.042148 | 0.042148 | 0.0 | 20.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088202 | 0.00088202 | 0.00088202 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005032 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-9.4334941 -8.2107012 -12.283799) to (9.4334941 8.2107012 12.283799) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4334941 -8.1696476 -12.283799) to (9.4334941 8.1696476 12.283799) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4334941 -8.1696476 -12.22238) to (9.4334941 8.1696476 12.22238) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4334941 -8.1696476 -12.22238) to (9.4334941 8.1696476 12.22238) with tilt (-4.5966169e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4334941 -8.1696476 -12.22238) to (9.4334941 8.1696476 12.22238) with tilt (-4.5966169e-14 1.0073126e-13 -3.1920012e-06) triclinic box = (-9.4334941 -8.1696476 -12.22238) to (9.4334941 8.1696476 12.22238) with tilt (-4.5966169e-14 1.0073126e-13 -3.1760412e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065199 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021090688 estimated relative force accuracy = 6.351398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.2206699 -1.3008879 16140.476 16140.555 17084.366 4.5468206e-09 1.8387443e-09 0.0054471159 -29.999188 15929.411 15929.489 16860.958 4.4873631e-09 1.8146995e-09 0.0053758854 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4358643 -8.1696476 -12.22238) to (9.4358643 8.1696476 12.22238) with tilt (-4.5966169e-14 1.0073126e-13 -3.1760412e-06) triclinic box = (-9.4358643 -8.1717003 -12.22238) to (9.4358643 8.1717003 12.22238) with tilt (-4.5966169e-14 1.0073126e-13 -3.1760412e-06) triclinic box = (-9.4358643 -8.1717003 -12.225451) to (9.4358643 8.1717003 12.225451) with tilt (-4.5966169e-14 1.0073126e-13 -3.1760412e-06) triclinic box = (-9.4358643 -8.1717003 -12.225451) to (9.4358643 8.1717003 12.225451) with tilt (-4.5977719e-14 1.0073126e-13 -3.1760412e-06) triclinic box = (-9.4358643 -8.1717003 -12.225451) to (9.4358643 8.1717003 12.225451) with tilt (-4.5977719e-14 1.0075657e-13 -3.1760412e-06) triclinic box = (-9.4358643 -8.1717003 -12.225451) to (9.4358643 8.1717003 12.225451) with tilt (-4.5977719e-14 1.0075657e-13 -3.1768392e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063837 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021105842 estimated relative force accuracy = 6.3559615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.20964607 -1.3009074 15375.764 15375.842 16000.894 4.4257915e-09 2.5704735e-09 0.0062620951 -29.999637 15174.7 15174.776 15791.655 4.3679166e-09 2.5368601e-09 0.0061802074 Loop time of 9.11e-07 on 1 procs for 0 steps with 432 atoms 219.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4382346 -8.1717003 -12.225451) to (9.4382346 8.1717003 12.225451) with tilt (-4.5977719e-14 1.0075657e-13 -3.1768392e-06) triclinic box = (-9.4382346 -8.173753 -12.225451) to (9.4382346 8.173753 12.225451) with tilt (-4.5977719e-14 1.0075657e-13 -3.1768392e-06) triclinic box = (-9.4382346 -8.173753 -12.228522) to (9.4382346 8.173753 12.228522) with tilt (-4.5977719e-14 1.0075657e-13 -3.1768392e-06) triclinic box = (-9.4382346 -8.173753 -12.228522) to (9.4382346 8.173753 12.228522) with tilt (-4.5989268e-14 1.0075657e-13 -3.1768392e-06) triclinic box = (-9.4382346 -8.173753 -12.228522) to (9.4382346 8.173753 12.228522) with tilt (-4.5989268e-14 1.0078188e-13 -3.1768392e-06) triclinic box = (-9.4382346 -8.173753 -12.228522) to (9.4382346 8.173753 12.228522) with tilt (-4.5989268e-14 1.0078188e-13 -3.1776372e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062475 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121004 estimated relative force accuracy = 6.3605276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.19860939 -1.3010318 14579.646 14579.72 14917.723 4.2286917e-09 3.5010328e-09 0.0055637746 -30.002507 14388.992 14389.065 14722.648 4.1733942e-09 3.4552507e-09 0.0054910186 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4406048 -8.173753 -12.228522) to (9.4406048 8.173753 12.228522) with tilt (-4.5989268e-14 1.0078188e-13 -3.1776372e-06) triclinic box = (-9.4406048 -8.1758057 -12.228522) to (9.4406048 8.1758057 12.228522) with tilt (-4.5989268e-14 1.0078188e-13 -3.1776372e-06) triclinic box = (-9.4406048 -8.1758057 -12.231592) to (9.4406048 8.1758057 12.231592) with tilt (-4.5989268e-14 1.0078188e-13 -3.1776372e-06) triclinic box = (-9.4406048 -8.1758057 -12.231592) to (9.4406048 8.1758057 12.231592) with tilt (-4.6000817e-14 1.0078188e-13 -3.1776372e-06) triclinic box = (-9.4406048 -8.1758057 -12.231592) to (9.4406048 8.1758057 12.231592) with tilt (-4.6000817e-14 1.0080719e-13 -3.1776372e-06) triclinic box = (-9.4406048 -8.1758057 -12.231592) to (9.4406048 8.1758057 12.231592) with tilt (-4.6000817e-14 1.0080719e-13 -3.1784352e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061113 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021136175 estimated relative force accuracy = 6.3650963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.18757122 -1.3011488 13784.491 13784.56 13835.881 4.0548456e-09 4.5025127e-09 0.0061339976 -30.005205 13604.235 13604.303 13654.953 4.0018215e-09 4.4436346e-09 0.0060537849 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.442975 -8.1758057 -12.231592) to (9.442975 8.1758057 12.231592) with tilt (-4.6000817e-14 1.0080719e-13 -3.1784352e-06) triclinic box = (-9.442975 -8.1778583 -12.231592) to (9.442975 8.1778583 12.231592) with tilt (-4.6000817e-14 1.0080719e-13 -3.1784352e-06) triclinic box = (-9.442975 -8.1778583 -12.234663) to (9.442975 8.1778583 12.234663) with tilt (-4.6000817e-14 1.0080719e-13 -3.1784352e-06) triclinic box = (-9.442975 -8.1778583 -12.234663) to (9.442975 8.1778583 12.234663) with tilt (-4.6012367e-14 1.0080719e-13 -3.1784352e-06) triclinic box = (-9.442975 -8.1778583 -12.234663) to (9.442975 8.1778583 12.234663) with tilt (-4.6012367e-14 1.008325e-13 -3.1784352e-06) triclinic box = (-9.442975 -8.1778583 -12.234663) to (9.442975 8.1778583 12.234663) with tilt (-4.6012367e-14 1.008325e-13 -3.1792332e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059752 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021151354 estimated relative force accuracy = 6.3696675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.17653146 -1.3012586 12990.294 12990.36 12755.366 3.9378566e-09 5.2909508e-09 0.0054720929 -30.007736 12820.423 12820.489 12588.567 3.8863623e-09 5.2217624e-09 0.0054005358 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4453452 -8.1778583 -12.234663) to (9.4453452 8.1778583 12.234663) with tilt (-4.6012367e-14 1.008325e-13 -3.1792332e-06) triclinic box = (-9.4453452 -8.179911 -12.234663) to (9.4453452 8.179911 12.234663) with tilt (-4.6012367e-14 1.008325e-13 -3.1792332e-06) triclinic box = (-9.4453452 -8.179911 -12.237734) to (9.4453452 8.179911 12.237734) with tilt (-4.6012367e-14 1.008325e-13 -3.1792332e-06) triclinic box = (-9.4453452 -8.179911 -12.237734) to (9.4453452 8.179911 12.237734) with tilt (-4.6023916e-14 1.008325e-13 -3.1792332e-06) triclinic box = (-9.4453452 -8.179911 -12.237734) to (9.4453452 8.179911 12.237734) with tilt (-4.6023916e-14 1.0085781e-13 -3.1792332e-06) triclinic box = (-9.4453452 -8.179911 -12.237734) to (9.4453452 8.179911 12.237734) with tilt (-4.6023916e-14 1.0085781e-13 -3.1800312e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705839 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021166542 estimated relative force accuracy = 6.3742413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.16549026 -1.3013611 12197.094 12197.156 11676.135 3.8050882e-09 6.1108969e-09 0.0060453095 -30.010101 12037.596 12037.657 11523.449 3.7553301e-09 6.0309864e-09 0.0059662566 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4477155 -8.179911 -12.237734) to (9.4477155 8.179911 12.237734) with tilt (-4.6023916e-14 1.0085781e-13 -3.1800312e-06) triclinic box = (-9.4477155 -8.1819637 -12.237734) to (9.4477155 8.1819637 12.237734) with tilt (-4.6023916e-14 1.0085781e-13 -3.1800312e-06) triclinic box = (-9.4477155 -8.1819637 -12.240805) to (9.4477155 8.1819637 12.240805) with tilt (-4.6023916e-14 1.0085781e-13 -3.1800312e-06) triclinic box = (-9.4477155 -8.1819637 -12.240805) to (9.4477155 8.1819637 12.240805) with tilt (-4.6035465e-14 1.0085781e-13 -3.1800312e-06) triclinic box = (-9.4477155 -8.1819637 -12.240805) to (9.4477155 8.1819637 12.240805) with tilt (-4.6035465e-14 1.0088312e-13 -3.1800312e-06) triclinic box = (-9.4477155 -8.1819637 -12.240805) to (9.4477155 8.1819637 12.240805) with tilt (-4.6035465e-14 1.0088312e-13 -3.1808292e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057029 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021181738 estimated relative force accuracy = 6.3788176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.15444747 -1.3014565 11404.828 11404.884 10598.229 3.7216731e-09 6.7961264e-09 0.005548854 -30.012299 11255.69 11255.746 10459.639 3.6730057e-09 6.7072553e-09 0.0054762932 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4500857 -8.1819637 -12.240805) to (9.4500857 8.1819637 12.240805) with tilt (-4.6035465e-14 1.0088312e-13 -3.1808292e-06) triclinic box = (-9.4500857 -8.1840164 -12.240805) to (9.4500857 8.1840164 12.240805) with tilt (-4.6035465e-14 1.0088312e-13 -3.1808292e-06) triclinic box = (-9.4500857 -8.1840164 -12.243876) to (9.4500857 8.1840164 12.243876) with tilt (-4.6035465e-14 1.0088312e-13 -3.1808292e-06) triclinic box = (-9.4500857 -8.1840164 -12.243876) to (9.4500857 8.1840164 12.243876) with tilt (-4.6047014e-14 1.0088312e-13 -3.1808292e-06) triclinic box = (-9.4500857 -8.1840164 -12.243876) to (9.4500857 8.1840164 12.243876) with tilt (-4.6047014e-14 1.0090843e-13 -3.1808292e-06) triclinic box = (-9.4500857 -8.1840164 -12.243876) to (9.4500857 8.1840164 12.243876) with tilt (-4.6047014e-14 1.0090843e-13 -3.1816272e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055667 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021196943 estimated relative force accuracy = 6.3833965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.14340314 -1.3015445 10613.516 10613.57 9521.6211 3.6599663e-09 7.5119098e-09 0.00577777 -30.01433 10474.726 10474.779 9397.1094 3.6121059e-09 7.4136785e-09 0.0057022156 Loop time of 8.31e-07 on 1 procs for 0 steps with 432 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4524559 -8.1840164 -12.243876) to (9.4524559 8.1840164 12.243876) with tilt (-4.6047014e-14 1.0090843e-13 -3.1816272e-06) triclinic box = (-9.4524559 -8.1860691 -12.243876) to (9.4524559 8.1860691 12.243876) with tilt (-4.6047014e-14 1.0090843e-13 -3.1816272e-06) triclinic box = (-9.4524559 -8.1860691 -12.246947) to (9.4524559 8.1860691 12.246947) with tilt (-4.6047014e-14 1.0090843e-13 -3.1816272e-06) triclinic box = (-9.4524559 -8.1860691 -12.246947) to (9.4524559 8.1860691 12.246947) with tilt (-4.6058564e-14 1.0090843e-13 -3.1816272e-06) triclinic box = (-9.4524559 -8.1860691 -12.246947) to (9.4524559 8.1860691 12.246947) with tilt (-4.6058564e-14 1.0093374e-13 -3.1816272e-06) triclinic box = (-9.4524559 -8.1860691 -12.246947) to (9.4524559 8.1860691 12.246947) with tilt (-4.6058564e-14 1.0093374e-13 -3.1824252e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054306 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021212156 estimated relative force accuracy = 6.3879779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.13235732 -1.3016252 9823.1995 9823.2497 8446.3192 3.5687479e-09 8.2776054e-09 0.0053758101 -30.016191 9694.7441 9694.7937 8335.8689 3.5220803e-09 8.1693614e-09 0.0053055121 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4548261 -8.1860691 -12.246947) to (9.4548261 8.1860691 12.246947) with tilt (-4.6058564e-14 1.0093374e-13 -3.1824252e-06) triclinic box = (-9.4548261 -8.1881217 -12.246947) to (9.4548261 8.1881217 12.246947) with tilt (-4.6058564e-14 1.0093374e-13 -3.1824252e-06) triclinic box = (-9.4548261 -8.1881217 -12.250018) to (9.4548261 8.1881217 12.250018) with tilt (-4.6058564e-14 1.0093374e-13 -3.1824252e-06) triclinic box = (-9.4548261 -8.1881217 -12.250018) to (9.4548261 8.1881217 12.250018) with tilt (-4.6070113e-14 1.0093374e-13 -3.1824252e-06) triclinic box = (-9.4548261 -8.1881217 -12.250018) to (9.4548261 8.1881217 12.250018) with tilt (-4.6070113e-14 1.0095904e-13 -3.1824252e-06) triclinic box = (-9.4548261 -8.1881217 -12.250018) to (9.4548261 8.1881217 12.250018) with tilt (-4.6070113e-14 1.0095904e-13 -3.1832232e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052945 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021227378 estimated relative force accuracy = 6.3925619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.12131007 -1.3016989 9033.7994 9033.847 7372.3018 3.5655358e-09 8.9672369e-09 0.0062089393 -30.01789 8915.6669 8915.7138 7275.8962 3.5189102e-09 8.8499747e-09 0.0061277467 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4571964 -8.1881217 -12.250018) to (9.4571964 8.1881217 12.250018) with tilt (-4.6070113e-14 1.0095904e-13 -3.1832232e-06) triclinic box = (-9.4571964 -8.1901744 -12.250018) to (9.4571964 8.1901744 12.250018) with tilt (-4.6070113e-14 1.0095904e-13 -3.1832232e-06) triclinic box = (-9.4571964 -8.1901744 -12.253089) to (9.4571964 8.1901744 12.253089) with tilt (-4.6070113e-14 1.0095904e-13 -3.1832232e-06) triclinic box = (-9.4571964 -8.1901744 -12.253089) to (9.4571964 8.1901744 12.253089) with tilt (-4.6081662e-14 1.0095904e-13 -3.1832232e-06) triclinic box = (-9.4571964 -8.1901744 -12.253089) to (9.4571964 8.1901744 12.253089) with tilt (-4.6081662e-14 1.0098435e-13 -3.1832232e-06) triclinic box = (-9.4571964 -8.1901744 -12.253089) to (9.4571964 8.1901744 12.253089) with tilt (-4.6081662e-14 1.0098435e-13 -3.1840212e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051583 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021242609 estimated relative force accuracy = 6.3971485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.11026112 -1.3017651 8245.3654 8245.4076 6299.6346 3.5383864e-09 9.4861063e-09 0.0050181943 -30.019416 8137.5429 8137.5846 6217.256 3.4921159e-09 9.3620591e-09 0.0049525727 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4595666 -8.1901744 -12.253089) to (9.4595666 8.1901744 12.253089) with tilt (-4.6081662e-14 1.0098435e-13 -3.1840212e-06) triclinic box = (-9.4595666 -8.1922271 -12.253089) to (9.4595666 8.1922271 12.253089) with tilt (-4.6081662e-14 1.0098435e-13 -3.1840212e-06) triclinic box = (-9.4595666 -8.1922271 -12.25616) to (9.4595666 8.1922271 12.25616) with tilt (-4.6081662e-14 1.0098435e-13 -3.1840212e-06) triclinic box = (-9.4595666 -8.1922271 -12.25616) to (9.4595666 8.1922271 12.25616) with tilt (-4.6093212e-14 1.0098435e-13 -3.1840212e-06) triclinic box = (-9.4595666 -8.1922271 -12.25616) to (9.4595666 8.1922271 12.25616) with tilt (-4.6093212e-14 1.0100966e-13 -3.1840212e-06) triclinic box = (-9.4595666 -8.1922271 -12.25616) to (9.4595666 8.1922271 12.25616) with tilt (-4.6093212e-14 1.0100966e-13 -3.1848192e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050222 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021257847 estimated relative force accuracy = 6.4017376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.099210906 -1.3018241 7457.9067 7457.946 5228.1728 3.417768e-09 1.0229979e-08 0.0057442406 -30.020777 7360.3816 7360.4204 5159.8054 3.3730747e-09 1.0096205e-08 0.0056691247 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4619368 -8.1922271 -12.25616) to (9.4619368 8.1922271 12.25616) with tilt (-4.6093212e-14 1.0100966e-13 -3.1848192e-06) triclinic box = (-9.4619368 -8.1942798 -12.25616) to (9.4619368 8.1942798 12.25616) with tilt (-4.6093212e-14 1.0100966e-13 -3.1848192e-06) triclinic box = (-9.4619368 -8.1942798 -12.259231) to (9.4619368 8.1942798 12.259231) with tilt (-4.6093212e-14 1.0100966e-13 -3.1848192e-06) triclinic box = (-9.4619368 -8.1942798 -12.259231) to (9.4619368 8.1942798 12.259231) with tilt (-4.6104761e-14 1.0100966e-13 -3.1848192e-06) triclinic box = (-9.4619368 -8.1942798 -12.259231) to (9.4619368 8.1942798 12.259231) with tilt (-4.6104761e-14 1.0103497e-13 -3.1848192e-06) triclinic box = (-9.4619368 -8.1942798 -12.259231) to (9.4619368 8.1942798 12.259231) with tilt (-4.6104761e-14 1.0103497e-13 -3.1856172e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048861 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021273095 estimated relative force accuracy = 6.4063292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.08815901 -1.301876 6671.3671 6671.4027 4158.0914 3.3121034e-09 1.0926248e-08 0.0056237691 -30.021973 6584.1274 6584.1626 4103.7171 3.2687919e-09 1.0783368e-08 0.0055502286 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 atoms 393.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.464307 -8.1942798 -12.259231) to (9.464307 8.1942798 12.259231) with tilt (-4.6104761e-14 1.0103497e-13 -3.1856172e-06) triclinic box = (-9.464307 -8.1963324 -12.259231) to (9.464307 8.1963324 12.259231) with tilt (-4.6104761e-14 1.0103497e-13 -3.1856172e-06) triclinic box = (-9.464307 -8.1963324 -12.262302) to (9.464307 8.1963324 12.262302) with tilt (-4.6104761e-14 1.0103497e-13 -3.1856172e-06) triclinic box = (-9.464307 -8.1963324 -12.262302) to (9.464307 8.1963324 12.262302) with tilt (-4.611631e-14 1.0103497e-13 -3.1856172e-06) triclinic box = (-9.464307 -8.1963324 -12.262302) to (9.464307 8.1963324 12.262302) with tilt (-4.611631e-14 1.0106028e-13 -3.1856172e-06) triclinic box = (-9.464307 -8.1963324 -12.262302) to (9.464307 8.1963324 12.262302) with tilt (-4.611631e-14 1.0106028e-13 -3.1864152e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270475 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002128835 estimated relative force accuracy = 6.4109235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.077105811 -1.3019204 5885.801 5885.8331 3089.251 3.1416601e-09 1.1159245e-08 0.0059669797 -30.022998 5808.8339 5808.8656 3048.8537 3.1005775e-09 1.1013318e-08 0.0058889511 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4666773 -8.1963324 -12.262302) to (9.4666773 8.1963324 12.262302) with tilt (-4.611631e-14 1.0106028e-13 -3.1864152e-06) triclinic box = (-9.4666773 -8.1983851 -12.262302) to (9.4666773 8.1983851 12.262302) with tilt (-4.611631e-14 1.0106028e-13 -3.1864152e-06) triclinic box = (-9.4666773 -8.1983851 -12.265373) to (9.4666773 8.1983851 12.265373) with tilt (-4.611631e-14 1.0106028e-13 -3.1864152e-06) triclinic box = (-9.4666773 -8.1983851 -12.265373) to (9.4666773 8.1983851 12.265373) with tilt (-4.6127859e-14 1.0106028e-13 -3.1864152e-06) triclinic box = (-9.4666773 -8.1983851 -12.265373) to (9.4666773 8.1983851 12.265373) with tilt (-4.6127859e-14 1.0108559e-13 -3.1864152e-06) triclinic box = (-9.4666773 -8.1983851 -12.265373) to (9.4666773 8.1983851 12.265373) with tilt (-4.6127859e-14 1.0108559e-13 -3.1872132e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046139 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021303615 estimated relative force accuracy = 6.4155203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.066050951 -1.3019578 5101.1664 5101.1948 2021.6987 3.0079199e-09 1.1450432e-08 0.0054209972 -30.02386 5034.4598 5034.4878 1995.2615 2.9685861e-09 1.1300698e-08 0.0053501082 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4690475 -8.1983851 -12.265373) to (9.4690475 8.1983851 12.265373) with tilt (-4.6127859e-14 1.0108559e-13 -3.1872132e-06) triclinic box = (-9.4690475 -8.2004378 -12.265373) to (9.4690475 8.2004378 12.265373) with tilt (-4.6127859e-14 1.0108559e-13 -3.1872132e-06) triclinic box = (-9.4690475 -8.2004378 -12.268444) to (9.4690475 8.2004378 12.268444) with tilt (-4.6127859e-14 1.0108559e-13 -3.1872132e-06) triclinic box = (-9.4690475 -8.2004378 -12.268444) to (9.4690475 8.2004378 12.268444) with tilt (-4.6139409e-14 1.0108559e-13 -3.1872132e-06) triclinic box = (-9.4690475 -8.2004378 -12.268444) to (9.4690475 8.2004378 12.268444) with tilt (-4.6139409e-14 1.011109e-13 -3.1872132e-06) triclinic box = (-9.4690475 -8.2004378 -12.268444) to (9.4690475 8.2004378 12.268444) with tilt (-4.6139409e-14 1.011109e-13 -3.1880112e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044779 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021318887 estimated relative force accuracy = 6.4201196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.054994683 -1.3019878 4317.4917 4317.5162 955.44723 2.9470932e-09 1.1802045e-08 0.0062487101 -30.024552 4261.033 4261.0572 942.9531 2.9085548e-09 1.1647713e-08 0.0061669974 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4714177 -8.2004378 -12.268444) to (9.4714177 8.2004378 12.268444) with tilt (-4.6139409e-14 1.011109e-13 -3.1880112e-06) triclinic box = (-9.4714177 -8.2024905 -12.268444) to (9.4714177 8.2024905 12.268444) with tilt (-4.6139409e-14 1.011109e-13 -3.1880112e-06) triclinic box = (-9.4714177 -8.2024905 -12.271515) to (9.4714177 8.2024905 12.271515) with tilt (-4.6139409e-14 1.011109e-13 -3.1880112e-06) triclinic box = (-9.4714177 -8.2024905 -12.271515) to (9.4714177 8.2024905 12.271515) with tilt (-4.6150958e-14 1.011109e-13 -3.1880112e-06) triclinic box = (-9.4714177 -8.2024905 -12.271515) to (9.4714177 8.2024905 12.271515) with tilt (-4.6150958e-14 1.0113621e-13 -3.1880112e-06) triclinic box = (-9.4714177 -8.2024905 -12.271515) to (9.4714177 8.2024905 12.271515) with tilt (-4.6150958e-14 1.0113621e-13 -3.1888092e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043418 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021334169 estimated relative force accuracy = 6.4247215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.043937013 -1.3020105 3534.7584 3534.7805 -109.50077 2.8611954e-09 1.1957841e-08 0.005776426 -30.025076 3488.5353 3488.5571 -108.06886 2.8237803e-09 1.1801471e-08 0.0057008892 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4737879 -8.2024905 -12.271515) to (9.4737879 8.2024905 12.271515) with tilt (-4.6150958e-14 1.0113621e-13 -3.1888092e-06) triclinic box = (-9.4737879 -8.2045431 -12.271515) to (9.4737879 8.2045431 12.271515) with tilt (-4.6150958e-14 1.0113621e-13 -3.1888092e-06) triclinic box = (-9.4737879 -8.2045431 -12.274586) to (9.4737879 8.2045431 12.274586) with tilt (-4.6150958e-14 1.0113621e-13 -3.1888092e-06) triclinic box = (-9.4737879 -8.2045431 -12.274586) to (9.4737879 8.2045431 12.274586) with tilt (-4.6162507e-14 1.0113621e-13 -3.1888092e-06) triclinic box = (-9.4737879 -8.2045431 -12.274586) to (9.4737879 8.2045431 12.274586) with tilt (-4.6162507e-14 1.0116152e-13 -3.1888092e-06) triclinic box = (-9.4737879 -8.2045431 -12.274586) to (9.4737879 8.2045431 12.274586) with tilt (-4.6162507e-14 1.0116152e-13 -3.1896072e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042057 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021349458 estimated relative force accuracy = 6.429326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.032877881 -1.3020262 2752.9449 2752.9642 -1173.2363 2.7651148e-09 1.2421045e-08 0.0058513559 -30.025438 2716.9454 2716.9644 -1157.8942 2.7289561e-09 1.2258619e-08 0.0057748393 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4761582 -8.2045431 -12.274586) to (9.4761582 8.2045431 12.274586) with tilt (-4.6162507e-14 1.0116152e-13 -3.1896072e-06) triclinic box = (-9.4761582 -8.2065958 -12.274586) to (9.4761582 8.2065958 12.274586) with tilt (-4.6162507e-14 1.0116152e-13 -3.1896072e-06) triclinic box = (-9.4761582 -8.2065958 -12.277657) to (9.4761582 8.2065958 12.277657) with tilt (-4.6162507e-14 1.0116152e-13 -3.1896072e-06) triclinic box = (-9.4761582 -8.2065958 -12.277657) to (9.4761582 8.2065958 12.277657) with tilt (-4.6174057e-14 1.0116152e-13 -3.1896072e-06) triclinic box = (-9.4761582 -8.2065958 -12.277657) to (9.4761582 8.2065958 12.277657) with tilt (-4.6174057e-14 1.0118683e-13 -3.1896072e-06) triclinic box = (-9.4761582 -8.2065958 -12.277657) to (9.4761582 8.2065958 12.277657) with tilt (-4.6174057e-14 1.0118683e-13 -3.1904052e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040697 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021364757 estimated relative force accuracy = 6.433933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.021817187 -1.3020344 1972.1043 1972.1199 -2235.6403 2.6250538e-09 1.2785072e-08 0.0055482451 -30.025627 1946.3156 1946.331 -2206.4055 2.5907266e-09 1.2617885e-08 0.0054756921 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4785284 -8.2065958 -12.277657) to (9.4785284 8.2065958 12.277657) with tilt (-4.6174057e-14 1.0118683e-13 -3.1904052e-06) triclinic box = (-9.4785284 -8.2086485 -12.277657) to (9.4785284 8.2086485 12.277657) with tilt (-4.6174057e-14 1.0118683e-13 -3.1904052e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6174057e-14 1.0118683e-13 -3.1904052e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0118683e-13 -3.1904052e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0121214e-13 -3.1904052e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0121214e-13 -3.1912032e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039337 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021380063 estimated relative force accuracy = 6.4385426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.010755116 -1.3020356 1192.1589 1192.1699 -3296.7803 2.505248e-09 1.3484446e-08 0.00585479 -30.025653 1176.5693 1176.5802 -3253.6692 2.4724875e-09 1.3308113e-08 0.0057782284 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4808986 -8.2086485 -12.280728) to (9.4808986 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0121214e-13 -3.1912032e-06) triclinic box = (-9.4808986 -8.2107012 -12.280728) to (9.4808986 8.2107012 12.280728) with tilt (-4.6185606e-14 1.0121214e-13 -3.1912032e-06) triclinic box = (-9.4808986 -8.2107012 -12.283799) to (9.4808986 8.2107012 12.283799) with tilt (-4.6185606e-14 1.0121214e-13 -3.1912032e-06) triclinic box = (-9.4808986 -8.2107012 -12.283799) to (9.4808986 8.2107012 12.283799) with tilt (-4.6197155e-14 1.0121214e-13 -3.1912032e-06) triclinic box = (-9.4808986 -8.2107012 -12.283799) to (9.4808986 8.2107012 12.283799) with tilt (-4.6197155e-14 1.0123745e-13 -3.1912032e-06) triclinic box = (-9.4808986 -8.2107012 -12.283799) to (9.4808986 8.2107012 12.283799) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037976 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021395379 estimated relative force accuracy = 6.4431547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.00035853942 -1.3020294 413.18513 413.19358 -4356.651 2.4051279e-09 1.4171914e-08 0.0061044363 -30.025511 407.78202 407.79036 -4299.6802 2.3736767e-09 1.3986592e-08 0.0060246102 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4832688 -8.2107012 -12.283799) to (9.4832688 8.2107012 12.283799) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4832688 -8.2127538 -12.283799) to (9.4832688 8.2127538 12.283799) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4832688 -8.2127538 -12.28687) to (9.4832688 8.2127538 12.28687) with tilt (-4.6197155e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4832688 -8.2127538 -12.28687) to (9.4832688 8.2127538 12.28687) with tilt (-4.6208704e-14 1.0123745e-13 -3.1920012e-06) triclinic box = (-9.4832688 -8.2127538 -12.28687) to (9.4832688 8.2127538 12.28687) with tilt (-4.6208704e-14 1.0126276e-13 -3.1920012e-06) triclinic box = (-9.4832688 -8.2127538 -12.28687) to (9.4832688 8.2127538 12.28687) with tilt (-4.6208704e-14 1.0126276e-13 -3.1927992e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036616 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021410702 estimated relative force accuracy = 6.4477694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.011423097 -1.302016 -364.86553 -364.86125 -5415.2824 2.2846766e-09 1.4388275e-08 0.0058039278 -30.025203 -360.09428 -360.09005 -5344.4682 2.2548005e-09 1.4200124e-08 0.0057280314 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.485639 -8.2127538 -12.28687) to (9.485639 8.2127538 12.28687) with tilt (-4.6208704e-14 1.0126276e-13 -3.1927992e-06) triclinic box = (-9.485639 -8.2148065 -12.28687) to (9.485639 8.2148065 12.28687) with tilt (-4.6208704e-14 1.0126276e-13 -3.1927992e-06) triclinic box = (-9.485639 -8.2148065 -12.289941) to (9.485639 8.2148065 12.289941) with tilt (-4.6208704e-14 1.0126276e-13 -3.1927992e-06) triclinic box = (-9.485639 -8.2148065 -12.289941) to (9.485639 8.2148065 12.289941) with tilt (-4.6220254e-14 1.0126276e-13 -3.1927992e-06) triclinic box = (-9.485639 -8.2148065 -12.289941) to (9.485639 8.2148065 12.289941) with tilt (-4.6220254e-14 1.0128807e-13 -3.1927992e-06) triclinic box = (-9.485639 -8.2148065 -12.289941) to (9.485639 8.2148065 12.289941) with tilt (-4.6220254e-14 1.0128807e-13 -3.1935972e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035256 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021426035 estimated relative force accuracy = 6.4523867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.022489285 -1.3019954 -1142.0044 -1142.0029 -6472.5776 2.1692529e-09 1.4930256e-08 0.0057277851 -30.024728 -1127.0707 -1127.0693 -6387.9374 2.1408861e-09 1.4735017e-08 0.0056528844 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4880093 -8.2148065 -12.289941) to (9.4880093 8.2148065 12.289941) with tilt (-4.6220254e-14 1.0128807e-13 -3.1935972e-06) triclinic box = (-9.4880093 -8.2168592 -12.289941) to (9.4880093 8.2168592 12.289941) with tilt (-4.6220254e-14 1.0128807e-13 -3.1935972e-06) triclinic box = (-9.4880093 -8.2168592 -12.293011) to (9.4880093 8.2168592 12.293011) with tilt (-4.6220254e-14 1.0128807e-13 -3.1935972e-06) triclinic box = (-9.4880093 -8.2168592 -12.293011) to (9.4880093 8.2168592 12.293011) with tilt (-4.6231803e-14 1.0128807e-13 -3.1935972e-06) triclinic box = (-9.4880093 -8.2168592 -12.293011) to (9.4880093 8.2168592 12.293011) with tilt (-4.6231803e-14 1.0131338e-13 -3.1935972e-06) triclinic box = (-9.4880093 -8.2168592 -12.293011) to (9.4880093 8.2168592 12.293011) with tilt (-4.6231803e-14 1.0131338e-13 -3.1943952e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033896 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021441375 estimated relative force accuracy = 6.4570065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.033556585 -1.3019676 -1918.1859 -1918.1891 -7528.6687 2.079749e-09 1.5419907e-08 0.0058748742 -30.024086 -1893.1023 -1893.1055 -7430.2183 2.0525527e-09 1.5218265e-08 0.00579805 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4903795 -8.2168592 -12.293011) to (9.4903795 8.2168592 12.293011) with tilt (-4.6231803e-14 1.0131338e-13 -3.1943952e-06) triclinic box = (-9.4903795 -8.2189119 -12.293011) to (9.4903795 8.2189119 12.293011) with tilt (-4.6231803e-14 1.0131338e-13 -3.1943952e-06) triclinic box = (-9.4903795 -8.2189119 -12.296082) to (9.4903795 8.2189119 12.296082) with tilt (-4.6231803e-14 1.0131338e-13 -3.1943952e-06) triclinic box = (-9.4903795 -8.2189119 -12.296082) to (9.4903795 8.2189119 12.296082) with tilt (-4.6243352e-14 1.0131338e-13 -3.1943952e-06) triclinic box = (-9.4903795 -8.2189119 -12.296082) to (9.4903795 8.2189119 12.296082) with tilt (-4.6243352e-14 1.0133869e-13 -3.1943952e-06) triclinic box = (-9.4903795 -8.2189119 -12.296082) to (9.4903795 8.2189119 12.296082) with tilt (-4.6243352e-14 1.0133869e-13 -3.1951932e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032536 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021456725 estimated relative force accuracy = 6.4616289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.044625617 -1.3019324 -2693.4314 -2693.4377 -8583.4613 1.9910793e-09 1.5531683e-08 0.0056250049 -30.023275 -2658.2101 -2658.2163 -8471.2177 1.9650425e-09 1.532858e-08 0.0055514482 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4927497 -8.2189119 -12.296082) to (9.4927497 8.2189119 12.296082) with tilt (-4.6243352e-14 1.0133869e-13 -3.1951932e-06) triclinic box = (-9.4927497 -8.2209645 -12.296082) to (9.4927497 8.2209645 12.296082) with tilt (-4.6243352e-14 1.0133869e-13 -3.1951932e-06) triclinic box = (-9.4927497 -8.2209645 -12.299153) to (9.4927497 8.2209645 12.299153) with tilt (-4.6243352e-14 1.0133869e-13 -3.1951932e-06) triclinic box = (-9.4927497 -8.2209645 -12.299153) to (9.4927497 8.2209645 12.299153) with tilt (-4.6254902e-14 1.0133869e-13 -3.1951932e-06) triclinic box = (-9.4927497 -8.2209645 -12.299153) to (9.4927497 8.2209645 12.299153) with tilt (-4.6254902e-14 1.0136399e-13 -3.1951932e-06) triclinic box = (-9.4927497 -8.2209645 -12.299153) to (9.4927497 8.2209645 12.299153) with tilt (-4.6254902e-14 1.0136399e-13 -3.1959912e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031176 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021472083 estimated relative force accuracy = 6.4662539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.055695901 -1.3018902 -3467.7985 -3467.8082 -9637.0228 1.9050979e-09 1.6026617e-08 0.0058992339 -30.022302 -3422.4511 -3422.4606 -9511.002 1.8801854e-09 1.5817041e-08 0.0058220912 Loop time of 9.62e-07 on 1 procs for 0 steps with 432 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4951199 -8.2209645 -12.299153) to (9.4951199 8.2209645 12.299153) with tilt (-4.6254902e-14 1.0136399e-13 -3.1959912e-06) triclinic box = (-9.4951199 -8.2230172 -12.299153) to (9.4951199 8.2230172 12.299153) with tilt (-4.6254902e-14 1.0136399e-13 -3.1959912e-06) triclinic box = (-9.4951199 -8.2230172 -12.302224) to (9.4951199 8.2230172 12.302224) with tilt (-4.6254902e-14 1.0136399e-13 -3.1959912e-06) triclinic box = (-9.4951199 -8.2230172 -12.302224) to (9.4951199 8.2230172 12.302224) with tilt (-4.6266451e-14 1.0136399e-13 -3.1959912e-06) triclinic box = (-9.4951199 -8.2230172 -12.302224) to (9.4951199 8.2230172 12.302224) with tilt (-4.6266451e-14 1.013893e-13 -3.1959912e-06) triclinic box = (-9.4951199 -8.2230172 -12.302224) to (9.4951199 8.2230172 12.302224) with tilt (-4.6266451e-14 1.013893e-13 -3.1967892e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029816 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021487449 estimated relative force accuracy = 6.4708814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.066767617 -1.3018407 -4241.215 -4241.2274 -10689.316 1.8086167e-09 1.6739014e-08 0.0056264771 -30.02116 -4185.7537 -4185.766 -10549.534 1.7849659e-09 1.6520122e-08 0.0055529011 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4974902 -8.2230172 -12.302224) to (9.4974902 8.2230172 12.302224) with tilt (-4.6266451e-14 1.013893e-13 -3.1967892e-06) triclinic box = (-9.4974902 -8.2250699 -12.302224) to (9.4974902 8.2250699 12.302224) with tilt (-4.6266451e-14 1.013893e-13 -3.1967892e-06) triclinic box = (-9.4974902 -8.2250699 -12.305295) to (9.4974902 8.2250699 12.305295) with tilt (-4.6266451e-14 1.013893e-13 -3.1967892e-06) triclinic box = (-9.4974902 -8.2250699 -12.305295) to (9.4974902 8.2250699 12.305295) with tilt (-4.6278e-14 1.013893e-13 -3.1967892e-06) triclinic box = (-9.4974902 -8.2250699 -12.305295) to (9.4974902 8.2250699 12.305295) with tilt (-4.6278e-14 1.0141461e-13 -3.1967892e-06) triclinic box = (-9.4974902 -8.2250699 -12.305295) to (9.4974902 8.2250699 12.305295) with tilt (-4.6278e-14 1.0141461e-13 -3.1975872e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028456 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021502824 estimated relative force accuracy = 6.4755115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.077840747 -1.3017839 -5013.6848 -5013.7003 -11740.349 1.7061636e-09 1.7349132e-08 0.0054308072 -30.01985 -4948.1222 -4948.1375 -11586.823 1.6838525e-09 1.7122262e-08 0.00535979 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4998604 -8.2250699 -12.305295) to (9.4998604 8.2250699 12.305295) with tilt (-4.6278e-14 1.0141461e-13 -3.1975872e-06) triclinic box = (-9.4998604 -8.2271226 -12.305295) to (9.4998604 8.2271226 12.305295) with tilt (-4.6278e-14 1.0141461e-13 -3.1975872e-06) triclinic box = (-9.4998604 -8.2271226 -12.308366) to (9.4998604 8.2271226 12.308366) with tilt (-4.6278e-14 1.0141461e-13 -3.1975872e-06) triclinic box = (-9.4998604 -8.2271226 -12.308366) to (9.4998604 8.2271226 12.308366) with tilt (-4.6289549e-14 1.0141461e-13 -3.1975872e-06) triclinic box = (-9.4998604 -8.2271226 -12.308366) to (9.4998604 8.2271226 12.308366) with tilt (-4.6289549e-14 1.0143992e-13 -3.1975872e-06) triclinic box = (-9.4998604 -8.2271226 -12.308366) to (9.4998604 8.2271226 12.308366) with tilt (-4.6289549e-14 1.0143992e-13 -3.1983852e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027097 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021518207 estimated relative force accuracy = 6.4801442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.088915237 -1.3017199 -5785.2581 -5785.2786 -12790.14 1.6515777e-09 1.780423e-08 0.0057837762 -30.018375 -5709.6058 -5709.6261 -12622.887 1.6299805e-09 1.7571409e-08 0.0057081433 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5022306 -8.2271226 -12.308366) to (9.5022306 8.2271226 12.308366) with tilt (-4.6289549e-14 1.0143992e-13 -3.1983852e-06) triclinic box = (-9.5022306 -8.2291752 -12.308366) to (9.5022306 8.2291752 12.308366) with tilt (-4.6289549e-14 1.0143992e-13 -3.1983852e-06) triclinic box = (-9.5022306 -8.2291752 -12.311437) to (9.5022306 8.2291752 12.311437) with tilt (-4.6289549e-14 1.0143992e-13 -3.1983852e-06) triclinic box = (-9.5022306 -8.2291752 -12.311437) to (9.5022306 8.2291752 12.311437) with tilt (-4.6301099e-14 1.0143992e-13 -3.1983852e-06) triclinic box = (-9.5022306 -8.2291752 -12.311437) to (9.5022306 8.2291752 12.311437) with tilt (-4.6301099e-14 1.0146523e-13 -3.1983852e-06) triclinic box = (-9.5022306 -8.2291752 -12.311437) to (9.5022306 8.2291752 12.311437) with tilt (-4.6301099e-14 1.0146523e-13 -3.1991832e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025737 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021533599 estimated relative force accuracy = 6.4847794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.099991173 -1.3016489 -6555.9356 -6555.9581 -13838.689 1.5750652e-09 1.8250802e-08 0.0056470511 -30.016737 -6470.2054 -6470.2276 -13657.724 1.5544685e-09 1.8012141e-08 0.0055732061 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5046008 -8.2291752 -12.311437) to (9.5046008 8.2291752 12.311437) with tilt (-4.6301099e-14 1.0146523e-13 -3.1991832e-06) triclinic box = (-9.5046008 -8.2312279 -12.311437) to (9.5046008 8.2312279 12.311437) with tilt (-4.6301099e-14 1.0146523e-13 -3.1991832e-06) triclinic box = (-9.5046008 -8.2312279 -12.314508) to (9.5046008 8.2312279 12.314508) with tilt (-4.6301099e-14 1.0146523e-13 -3.1991832e-06) triclinic box = (-9.5046008 -8.2312279 -12.314508) to (9.5046008 8.2312279 12.314508) with tilt (-4.6312648e-14 1.0146523e-13 -3.1991832e-06) triclinic box = (-9.5046008 -8.2312279 -12.314508) to (9.5046008 8.2312279 12.314508) with tilt (-4.6312648e-14 1.0149054e-13 -3.1991832e-06) triclinic box = (-9.5046008 -8.2312279 -12.314508) to (9.5046008 8.2312279 12.314508) with tilt (-4.6312648e-14 1.0149054e-13 -3.1999812e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024378 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021548999 estimated relative force accuracy = 6.4894172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.11106849 -1.3015703 -7325.6441 -7325.6718 -14885.961 1.4995911e-09 1.8961297e-08 0.0056724374 -30.014925 -7229.8486 -7229.876 -14691.302 1.4799814e-09 1.8713346e-08 0.0055982605 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5069711 -8.2312279 -12.314508) to (9.5069711 8.2312279 12.314508) with tilt (-4.6312648e-14 1.0149054e-13 -3.1999812e-06) triclinic box = (-9.5069711 -8.2332806 -12.314508) to (9.5069711 8.2332806 12.314508) with tilt (-4.6312648e-14 1.0149054e-13 -3.1999812e-06) triclinic box = (-9.5069711 -8.2332806 -12.317579) to (9.5069711 8.2332806 12.317579) with tilt (-4.6312648e-14 1.0149054e-13 -3.1999812e-06) triclinic box = (-9.5069711 -8.2332806 -12.317579) to (9.5069711 8.2332806 12.317579) with tilt (-4.6324197e-14 1.0149054e-13 -3.1999812e-06) triclinic box = (-9.5069711 -8.2332806 -12.317579) to (9.5069711 8.2332806 12.317579) with tilt (-4.6324197e-14 1.0151585e-13 -3.1999812e-06) triclinic box = (-9.5069711 -8.2332806 -12.317579) to (9.5069711 8.2332806 12.317579) with tilt (-4.6324197e-14 1.0151585e-13 -3.2007792e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023019 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021564408 estimated relative force accuracy = 6.4940575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.12214714 -1.3014848 -8094.477 -8094.5062 -15932.011 1.4422414e-09 1.9755744e-08 0.0056375198 -30.012952 -7988.6277 -7988.6565 -15723.672 1.4233816e-09 1.9497404e-08 0.0055637994 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5093413 -8.2332806 -12.317579) to (9.5093413 8.2332806 12.317579) with tilt (-4.6324197e-14 1.0151585e-13 -3.2007792e-06) triclinic box = (-9.5093413 -8.2353333 -12.317579) to (9.5093413 8.2353333 12.317579) with tilt (-4.6324197e-14 1.0151585e-13 -3.2007792e-06) triclinic box = (-9.5093413 -8.2353333 -12.32065) to (9.5093413 8.2353333 12.32065) with tilt (-4.6324197e-14 1.0151585e-13 -3.2007792e-06) triclinic box = (-9.5093413 -8.2353333 -12.32065) to (9.5093413 8.2353333 12.32065) with tilt (-4.6335747e-14 1.0151585e-13 -3.2007792e-06) triclinic box = (-9.5093413 -8.2353333 -12.32065) to (9.5093413 8.2353333 12.32065) with tilt (-4.6335747e-14 1.0154116e-13 -3.2007792e-06) triclinic box = (-9.5093413 -8.2353333 -12.32065) to (9.5093413 8.2353333 12.32065) with tilt (-4.6335747e-14 1.0154116e-13 -3.2015772e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021659 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021579826 estimated relative force accuracy = 6.4987005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.13322722 -1.3013919 -8862.3881 -8862.4203 -16976.815 1.4230645e-09 2.0497324e-08 0.0054610861 -30.010811 -8746.497 -8746.5288 -16754.813 1.4044555e-09 2.0229286e-08 0.0053896729 Loop time of 5.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5117115 -8.2353333 -12.32065) to (9.5117115 8.2353333 12.32065) with tilt (-4.6335747e-14 1.0154116e-13 -3.2015772e-06) triclinic box = (-9.5117115 -8.2373859 -12.32065) to (9.5117115 8.2373859 12.32065) with tilt (-4.6335747e-14 1.0154116e-13 -3.2015772e-06) triclinic box = (-9.5117115 -8.2373859 -12.323721) to (9.5117115 8.2373859 12.323721) with tilt (-4.6335747e-14 1.0154116e-13 -3.2015772e-06) triclinic box = (-9.5117115 -8.2373859 -12.323721) to (9.5117115 8.2373859 12.323721) with tilt (-4.6347296e-14 1.0154116e-13 -3.2015772e-06) triclinic box = (-9.5117115 -8.2373859 -12.323721) to (9.5117115 8.2373859 12.323721) with tilt (-4.6347296e-14 1.0156647e-13 -3.2015772e-06) triclinic box = (-9.5117115 -8.2373859 -12.323721) to (9.5117115 8.2373859 12.323721) with tilt (-4.6347296e-14 1.0156647e-13 -3.2023752e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.270203 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021595252 estimated relative force accuracy = 6.5033459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.14430857 -1.3012918 -9629.3796 -9629.417 -18020.393 1.3440587e-09 2.1028991e-08 0.00524286 -30.008503 -9503.4588 -9503.4957 -17784.745 1.3264828e-09 2.0754001e-08 0.0051743005 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5140817 -8.2373859 -12.323721) to (9.5140817 8.2373859 12.323721) with tilt (-4.6347296e-14 1.0156647e-13 -3.2023752e-06) triclinic box = (-9.5140817 -8.2394386 -12.323721) to (9.5140817 8.2394386 12.323721) with tilt (-4.6347296e-14 1.0156647e-13 -3.2023752e-06) triclinic box = (-9.5140817 -8.2394386 -12.326792) to (9.5140817 8.2394386 12.326792) with tilt (-4.6347296e-14 1.0156647e-13 -3.2023752e-06) triclinic box = (-9.5140817 -8.2394386 -12.326792) to (9.5140817 8.2394386 12.326792) with tilt (-4.6358845e-14 1.0156647e-13 -3.2023752e-06) triclinic box = (-9.5140817 -8.2394386 -12.326792) to (9.5140817 8.2394386 12.326792) with tilt (-4.6358845e-14 1.0159178e-13 -3.2023752e-06) triclinic box = (-9.5140817 -8.2394386 -12.326792) to (9.5140817 8.2394386 12.326792) with tilt (-4.6358845e-14 1.0159178e-13 -3.2031732e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018941 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021610686 estimated relative force accuracy = 6.507994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.15539145 -1.3011845 -10395.465 -10395.504 -19062.687 1.2873907e-09 2.1856368e-08 0.0057213482 -30.006027 -10259.526 -10259.564 -18813.409 1.2705558e-09 2.1570558e-08 0.0056465317 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.516452 -8.2394386 -12.326792) to (9.516452 8.2394386 12.326792) with tilt (-4.6358845e-14 1.0159178e-13 -3.2031732e-06) triclinic box = (-9.516452 -8.2414913 -12.326792) to (9.516452 8.2414913 12.326792) with tilt (-4.6358845e-14 1.0159178e-13 -3.2031732e-06) triclinic box = (-9.516452 -8.2414913 -12.329863) to (9.516452 8.2414913 12.329863) with tilt (-4.6358845e-14 1.0159178e-13 -3.2031732e-06) triclinic box = (-9.516452 -8.2414913 -12.329863) to (9.516452 8.2414913 12.329863) with tilt (-4.6370394e-14 1.0159178e-13 -3.2031732e-06) triclinic box = (-9.516452 -8.2414913 -12.329863) to (9.516452 8.2414913 12.329863) with tilt (-4.6370394e-14 1.0161709e-13 -3.2031732e-06) triclinic box = (-9.516452 -8.2414913 -12.329863) to (9.516452 8.2414913 12.329863) with tilt (-4.6370394e-14 1.0161709e-13 -3.2039712e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017582 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021626129 estimated relative force accuracy = 6.5126446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.16647553 -1.30107 -11160.645 -11160.687 -20103.802 1.2304655e-09 2.2545411e-08 0.0056272583 -30.003388 -11014.701 -11014.742 -19840.91 1.2143751e-09 2.2250591e-08 0.0055536722 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5188222 -8.2414913 -12.329863) to (9.5188222 8.2414913 12.329863) with tilt (-4.6370394e-14 1.0161709e-13 -3.2039712e-06) triclinic box = (-9.5188222 -8.243544 -12.329863) to (9.5188222 8.243544 12.329863) with tilt (-4.6370394e-14 1.0161709e-13 -3.2039712e-06) triclinic box = (-9.5188222 -8.243544 -12.332934) to (9.5188222 8.243544 12.332934) with tilt (-4.6370394e-14 1.0161709e-13 -3.2039712e-06) triclinic box = (-9.5188222 -8.243544 -12.332934) to (9.5188222 8.243544 12.332934) with tilt (-4.6381944e-14 1.0161709e-13 -3.2039712e-06) triclinic box = (-9.5188222 -8.243544 -12.332934) to (9.5188222 8.243544 12.332934) with tilt (-4.6381944e-14 1.016424e-13 -3.2039712e-06) triclinic box = (-9.5188222 -8.243544 -12.332934) to (9.5188222 8.243544 12.332934) with tilt (-4.6381944e-14 1.016424e-13 -3.2047692e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016223 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021641581 estimated relative force accuracy = 6.5172978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.17756107 -1.3009484 -11924.919 -11924.966 -21143.662 1.2317021e-09 2.3187507e-08 0.0055276383 -30.000582 -11768.98 -11769.026 -20867.172 1.2155955e-09 2.2884291e-08 0.0054553548 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5211924 -8.243544 -12.332934) to (9.5211924 8.243544 12.332934) with tilt (-4.6381944e-14 1.016424e-13 -3.2047692e-06) triclinic box = (-9.5211924 -8.2455966 -12.332934) to (9.5211924 8.2455966 12.332934) with tilt (-4.6381944e-14 1.016424e-13 -3.2047692e-06) triclinic box = (-9.5211924 -8.2455966 -12.336005) to (9.5211924 8.2455966 12.336005) with tilt (-4.6381944e-14 1.016424e-13 -3.2047692e-06) triclinic box = (-9.5211924 -8.2455966 -12.336005) to (9.5211924 8.2455966 12.336005) with tilt (-4.6393493e-14 1.016424e-13 -3.2047692e-06) triclinic box = (-9.5211924 -8.2455966 -12.336005) to (9.5211924 8.2455966 12.336005) with tilt (-4.6393493e-14 1.0166771e-13 -3.2047692e-06) triclinic box = (-9.5211924 -8.2455966 -12.336005) to (9.5211924 8.2455966 12.336005) with tilt (-4.6393493e-14 1.0166771e-13 -3.2055672e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014864 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021657041 estimated relative force accuracy = 6.5219536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.18864793 -1.3008194 -12688.294 -12688.344 -22182.276 1.180796e-09 2.376413e-08 0.0056150103 -29.997609 -12522.373 -12522.421 -21892.205 1.1653551e-09 2.3453373e-08 0.0055415843 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5235626 -8.2455966 -12.336005) to (9.5235626 8.2455966 12.336005) with tilt (-4.6393493e-14 1.0166771e-13 -3.2055672e-06) triclinic box = (-9.5235626 -8.2476493 -12.336005) to (9.5235626 8.2476493 12.336005) with tilt (-4.6393493e-14 1.0166771e-13 -3.2055672e-06) triclinic box = (-9.5235626 -8.2476493 -12.339076) to (9.5235626 8.2476493 12.339076) with tilt (-4.6393493e-14 1.0166771e-13 -3.2055672e-06) triclinic box = (-9.5235626 -8.2476493 -12.339076) to (9.5235626 8.2476493 12.339076) with tilt (-4.6405042e-14 1.0166771e-13 -3.2055672e-06) triclinic box = (-9.5235626 -8.2476493 -12.339076) to (9.5235626 8.2476493 12.339076) with tilt (-4.6405042e-14 1.0169302e-13 -3.2055672e-06) triclinic box = (-9.5235626 -8.2476493 -12.339076) to (9.5235626 8.2476493 12.339076) with tilt (-4.6405042e-14 1.0169302e-13 -3.2063652e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013506 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002167251 estimated relative force accuracy = 6.5266119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.19973613 -1.3006832 -13450.75 -13450.802 -23219.678 1.175824e-09 2.4523923e-08 0.0057315359 -29.994467 -13274.858 -13274.91 -22916.04 1.1604481e-09 2.420323e-08 0.0056565861 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5259329 -8.2476493 -12.339076) to (9.5259329 8.2476493 12.339076) with tilt (-4.6405042e-14 1.0169302e-13 -3.2063652e-06) triclinic box = (-9.5259329 -8.249702 -12.339076) to (9.5259329 8.249702 12.339076) with tilt (-4.6405042e-14 1.0169302e-13 -3.2063652e-06) triclinic box = (-9.5259329 -8.249702 -12.342147) to (9.5259329 8.249702 12.342147) with tilt (-4.6405042e-14 1.0169302e-13 -3.2063652e-06) triclinic box = (-9.5259329 -8.249702 -12.342147) to (9.5259329 8.249702 12.342147) with tilt (-4.6416592e-14 1.0169302e-13 -3.2063652e-06) triclinic box = (-9.5259329 -8.249702 -12.342147) to (9.5259329 8.249702 12.342147) with tilt (-4.6416592e-14 1.0171833e-13 -3.2063652e-06) triclinic box = (-9.5259329 -8.249702 -12.342147) to (9.5259329 8.249702 12.342147) with tilt (-4.6416592e-14 1.0171833e-13 -3.2071632e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012147 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021687987 estimated relative force accuracy = 6.5312728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.21082566 -1.3005399 -14212.314 -14212.369 -24255.856 1.2042515e-09 2.497832e-08 0.0051131122 -29.991164 -14026.463 -14026.517 -23938.668 1.1885038e-09 2.4651685e-08 0.0050462494 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5283031 -8.249702 -12.342147) to (9.5283031 8.249702 12.342147) with tilt (-4.6416592e-14 1.0171833e-13 -3.2071632e-06) triclinic box = (-9.5283031 -8.2517547 -12.342147) to (9.5283031 8.2517547 12.342147) with tilt (-4.6416592e-14 1.0171833e-13 -3.2071632e-06) triclinic box = (-9.5283031 -8.2517547 -12.345218) to (9.5283031 8.2517547 12.345218) with tilt (-4.6416592e-14 1.0171833e-13 -3.2071632e-06) triclinic box = (-9.5283031 -8.2517547 -12.345218) to (9.5283031 8.2517547 12.345218) with tilt (-4.6428141e-14 1.0171833e-13 -3.2071632e-06) triclinic box = (-9.5283031 -8.2517547 -12.345218) to (9.5283031 8.2517547 12.345218) with tilt (-4.6428141e-14 1.0174364e-13 -3.2071632e-06) triclinic box = (-9.5283031 -8.2517547 -12.345218) to (9.5283031 8.2517547 12.345218) with tilt (-4.6428141e-14 1.0174364e-13 -3.2079612e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27010788 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021703472 estimated relative force accuracy = 6.5359363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 519 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.22191651 -1.3003893 -14972.975 -14973.033 -25290.798 1.2259271e-09 2.5640551e-08 0.0053815404 -29.987689 -14777.177 -14777.234 -24960.077 1.2098959e-09 2.5305256e-08 0.0053111674 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 300.17320525695060951 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4785284 -8.2517547 -12.345218) to (9.4785284 8.2517547 12.345218) with tilt (-4.6428141e-14 1.0174364e-13 -3.2079612e-06) triclinic box = (-9.4785284 -8.2086485 -12.345218) to (9.4785284 8.2086485 12.345218) with tilt (-4.6428141e-14 1.0174364e-13 -3.2079612e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6428141e-14 1.0174364e-13 -3.2079612e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0174364e-13 -3.2079612e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0121214e-13 -3.2079612e-06) triclinic box = (-9.4785284 -8.2086485 -12.280728) to (9.4785284 8.2086485 12.280728) with tilt (-4.6185606e-14 1.0121214e-13 -3.1912032e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039337 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021380063 estimated relative force accuracy = 6.4385426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 519 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 -1.3020356 1192.1589 1192.1699 -3296.7803 8.9994143e-10 2.6411081e-08 0.0058547874 -30.025653 1176.5693 1176.5802 -3253.6692 8.8817313e-10 2.6065711e-08 0.0057782259 527 0 -1.3020498 -0.63615814 -0.6371957 10.867628 2.9145355e-11 1.039607e-08 0.0028788695 -30.025981 -0.62783927 -0.62886327 10.725515 2.8764229e-11 1.0260123e-08 0.0028412233 Loop time of 0.115357 on 1 procs for 8 steps with 432 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 = -30.0256533413194 -30.0259814068381 -30.0259814068381 Force two-norm initial, final = 407.40356 1.20041 Force max component initial, final = 362.72371 1.196318 Final line search alpha, max atom move = 2.5819344e-06 3.0888148e-06 Iterations, force evaluations = 8 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056239 | 0.056239 | 0.056239 | 0.0 | 48.75 Bond | 0.012492 | 0.012492 | 0.012492 | 0.0 | 10.83 Kspace | 0.018083 | 0.018083 | 0.018083 | 0.0 | 15.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038411 | 0.00038411 | 0.00038411 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0068e-05 | 4.0068e-05 | 4.0068e-05 | 0.0 | 0.03 Other | | 0.02812 | | | 24.38 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038802 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021390251 estimated relative force accuracy = 6.4416105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 527 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 527 0.046122384 -1.3020498 -0.63412243 -0.63515941 10.867277 -2.1170541e-11 1.0937151e-08 0.0028788574 -30.025981 -0.62583018 -0.6268536 10.725169 -2.08937e-11 1.0794129e-08 0.0028412114 572 0.00034879802 -1.3020684 381.2953 381.30011 -4010.7186 3.959453e-09 7.1948464e-09 0.0058119967 -30.026411 376.3092 376.31395 -3958.2715 3.9076763e-09 7.1007613e-09 0.0057359948 Loop time of 0.202695 on 1 procs for 45 steps with 432 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 = -30.0259813718756 -30.0264107630115 -30.0264108796606 Force two-norm initial, final = 18.040042 0.12737482 Force max component initial, final = 1.0636075 0.0080434735 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1325 | 0.1325 | 0.1325 | 0.0 | 65.37 Bond | 0.026536 | 0.026536 | 0.026536 | 0.0 | 13.09 Kspace | 0.042235 | 0.042235 | 0.042235 | 0.0 | 20.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092179 | 0.00092179 | 0.00092179 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000507 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-9.4335894 -8.2107841 -12.273382) to (9.4335894 8.2107841 12.273382) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4335894 -8.1697302 -12.273382) to (9.4335894 8.1697302 12.273382) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4335894 -8.1697302 -12.212015) to (9.4335894 8.1697302 12.212015) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4335894 -8.1697302 -12.212015) to (9.4335894 8.1697302 12.212015) with tilt (-3.8013051e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4335894 -8.1697302 -12.212015) to (9.4335894 8.1697302 12.212015) with tilt (-3.8013051e-14 3.0254436e-13 -3.1551774e-06) triclinic box = (-9.4335894 -8.1697302 -12.212015) to (9.4335894 8.1697302 12.212015) with tilt (-3.8013051e-14 3.0254436e-13 -3.1394015e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066023 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021085639 estimated relative force accuracy = 6.3498775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.22049613 -1.3009106 16123.927 16124.006 17467.244 3.8609285e-09 7.8800673e-09 0.0063928977 -29.999712 15913.078 15913.157 17238.83 3.8104402e-09 7.7770217e-09 0.0063092995 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4359596 -8.1697302 -12.212015) to (9.4359596 8.1697302 12.212015) with tilt (-3.8013051e-14 3.0254436e-13 -3.1394015e-06) triclinic box = (-9.4359596 -8.1717829 -12.212015) to (9.4359596 8.1717829 12.212015) with tilt (-3.8013051e-14 3.0254436e-13 -3.1394015e-06) triclinic box = (-9.4359596 -8.1717829 -12.215083) to (9.4359596 8.1717829 12.215083) with tilt (-3.8013051e-14 3.0254436e-13 -3.1394015e-06) triclinic box = (-9.4359596 -8.1717829 -12.215083) to (9.4359596 8.1717829 12.215083) with tilt (-3.8022602e-14 3.0254436e-13 -3.1394015e-06) triclinic box = (-9.4359596 -8.1717829 -12.215083) to (9.4359596 8.1717829 12.215083) with tilt (-3.8022602e-14 3.0262038e-13 -3.1394015e-06) triclinic box = (-9.4359596 -8.1717829 -12.215083) to (9.4359596 8.1717829 12.215083) with tilt (-3.8022602e-14 3.0262038e-13 -3.1401903e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064661 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021100789 estimated relative force accuracy = 6.3544399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.20948165 -1.3009309 15358.472 15358.544 16381.881 3.707387e-09 8.2170409e-09 0.0057308818 -30.000179 15157.633 15157.705 16167.66 3.6589065e-09 8.1095888e-09 0.0056559406 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4383299 -8.1717829 -12.215083) to (9.4383299 8.1717829 12.215083) with tilt (-3.8022602e-14 3.0262038e-13 -3.1401903e-06) triclinic box = (-9.4383299 -8.1738356 -12.215083) to (9.4383299 8.1738356 12.215083) with tilt (-3.8022602e-14 3.0262038e-13 -3.1401903e-06) triclinic box = (-9.4383299 -8.1738356 -12.218151) to (9.4383299 8.1738356 12.218151) with tilt (-3.8022602e-14 3.0262038e-13 -3.1401903e-06) triclinic box = (-9.4383299 -8.1738356 -12.218151) to (9.4383299 8.1738356 12.218151) with tilt (-3.8032153e-14 3.0262038e-13 -3.1401903e-06) triclinic box = (-9.4383299 -8.1738356 -12.218151) to (9.4383299 8.1738356 12.218151) with tilt (-3.8032153e-14 3.026964e-13 -3.1401903e-06) triclinic box = (-9.4383299 -8.1738356 -12.218151) to (9.4383299 8.1738356 12.218151) with tilt (-3.8032153e-14 3.026964e-13 -3.1409791e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063299 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021115947 estimated relative force accuracy = 6.3590048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.19845446 -1.3010562 14561.571 14561.642 15296.809 3.6680549e-09 8.4268456e-09 0.0062898766 -30.003068 14371.153 14371.223 15096.777 3.6200887e-09 8.3166499e-09 0.0062076255 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4407001 -8.1738356 -12.218151) to (9.4407001 8.1738356 12.218151) with tilt (-3.8032153e-14 3.026964e-13 -3.1409791e-06) triclinic box = (-9.4407001 -8.1758883 -12.218151) to (9.4407001 8.1758883 12.218151) with tilt (-3.8032153e-14 3.026964e-13 -3.1409791e-06) triclinic box = (-9.4407001 -8.1758883 -12.22122) to (9.4407001 8.1758883 12.22122) with tilt (-3.8032153e-14 3.026964e-13 -3.1409791e-06) triclinic box = (-9.4407001 -8.1758883 -12.22122) to (9.4407001 8.1758883 12.22122) with tilt (-3.8041704e-14 3.026964e-13 -3.1409791e-06) triclinic box = (-9.4407001 -8.1758883 -12.22122) to (9.4407001 8.1758883 12.22122) with tilt (-3.8041704e-14 3.0277241e-13 -3.1409791e-06) triclinic box = (-9.4407001 -8.1758883 -12.22122) to (9.4407001 8.1758883 12.22122) with tilt (-3.8041704e-14 3.0277241e-13 -3.1417679e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061938 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021131114 estimated relative force accuracy = 6.3635723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.1874257 -1.301174 13765.631 13765.699 14213.103 3.672586e-09 8.5284994e-09 0.005768027 -30.005784 13585.622 13585.688 14027.242 3.6245605e-09 8.4169745e-09 0.0056926001 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4430704 -8.1758883 -12.22122) to (9.4430704 8.1758883 12.22122) with tilt (-3.8041704e-14 3.0277241e-13 -3.1417679e-06) triclinic box = (-9.4430704 -8.177941 -12.22122) to (9.4430704 8.177941 12.22122) with tilt (-3.8041704e-14 3.0277241e-13 -3.1417679e-06) triclinic box = (-9.4430704 -8.177941 -12.224288) to (9.4430704 8.177941 12.224288) with tilt (-3.8041704e-14 3.0277241e-13 -3.1417679e-06) triclinic box = (-9.4430704 -8.177941 -12.224288) to (9.4430704 8.177941 12.224288) with tilt (-3.8051255e-14 3.0277241e-13 -3.1417679e-06) triclinic box = (-9.4430704 -8.177941 -12.224288) to (9.4430704 8.177941 12.224288) with tilt (-3.8051255e-14 3.0284843e-13 -3.1417679e-06) triclinic box = (-9.4430704 -8.177941 -12.224288) to (9.4430704 8.177941 12.224288) with tilt (-3.8051255e-14 3.0284843e-13 -3.1425567e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060576 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002114629 estimated relative force accuracy = 6.3681423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.1763955 -1.3012848 12970.649 12970.713 13130.677 3.6996852e-09 9.0182388e-09 0.0061086338 -30.008339 12801.035 12801.098 12958.971 3.6513054e-09 8.9003097e-09 0.0060287528 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4454406 -8.177941 -12.224288) to (9.4454406 8.177941 12.224288) with tilt (-3.8051255e-14 3.0284843e-13 -3.1425567e-06) triclinic box = (-9.4454406 -8.1799937 -12.224288) to (9.4454406 8.1799937 12.224288) with tilt (-3.8051255e-14 3.0284843e-13 -3.1425567e-06) triclinic box = (-9.4454406 -8.1799937 -12.227356) to (9.4454406 8.1799937 12.227356) with tilt (-3.8051255e-14 3.0284843e-13 -3.1425567e-06) triclinic box = (-9.4454406 -8.1799937 -12.227356) to (9.4454406 8.1799937 12.227356) with tilt (-3.8060807e-14 3.0284843e-13 -3.1425567e-06) triclinic box = (-9.4454406 -8.1799937 -12.227356) to (9.4454406 8.1799937 12.227356) with tilt (-3.8060807e-14 3.0292445e-13 -3.1425567e-06) triclinic box = (-9.4454406 -8.1799937 -12.227356) to (9.4454406 8.1799937 12.227356) with tilt (-3.8060807e-14 3.0292445e-13 -3.1433455e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059215 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021161474 estimated relative force accuracy = 6.3727149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.16536346 -1.301388 12176.682 12176.741 12049.585 3.7388311e-09 8.9423472e-09 0.0054691407 -30.01072 12017.45 12017.509 11892.016 3.6899394e-09 8.8254106e-09 0.0053976222 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4478109 -8.1799937 -12.227356) to (9.4478109 8.1799937 12.227356) with tilt (-3.8060807e-14 3.0292445e-13 -3.1433455e-06) triclinic box = (-9.4478109 -8.1820464 -12.227356) to (9.4478109 8.1820464 12.227356) with tilt (-3.8060807e-14 3.0292445e-13 -3.1433455e-06) triclinic box = (-9.4478109 -8.1820464 -12.230425) to (9.4478109 8.1820464 12.230425) with tilt (-3.8060807e-14 3.0292445e-13 -3.1433455e-06) triclinic box = (-9.4478109 -8.1820464 -12.230425) to (9.4478109 8.1820464 12.230425) with tilt (-3.8070358e-14 3.0292445e-13 -3.1433455e-06) triclinic box = (-9.4478109 -8.1820464 -12.230425) to (9.4478109 8.1820464 12.230425) with tilt (-3.8070358e-14 3.0300046e-13 -3.1433455e-06) triclinic box = (-9.4478109 -8.1820464 -12.230425) to (9.4478109 8.1820464 12.230425) with tilt (-3.8070358e-14 3.0300046e-13 -3.1441343e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057853 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021176666 estimated relative force accuracy = 6.37729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.15433006 -1.3014842 11383.632 11383.687 10969.789 3.6614361e-09 8.5828549e-09 0.0063748989 -30.012939 11234.771 11234.826 10826.34 3.6135564e-09 8.4706192e-09 0.0062915361 Loop time of 9.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4501811 -8.1820464 -12.230425) to (9.4501811 8.1820464 12.230425) with tilt (-3.8070358e-14 3.0300046e-13 -3.1441343e-06) triclinic box = (-9.4501811 -8.1840991 -12.230425) to (9.4501811 8.1840991 12.230425) with tilt (-3.8070358e-14 3.0300046e-13 -3.1441343e-06) triclinic box = (-9.4501811 -8.1840991 -12.233493) to (9.4501811 8.1840991 12.233493) with tilt (-3.8070358e-14 3.0300046e-13 -3.1441343e-06) triclinic box = (-9.4501811 -8.1840991 -12.233493) to (9.4501811 8.1840991 12.233493) with tilt (-3.8079909e-14 3.0300046e-13 -3.1441343e-06) triclinic box = (-9.4501811 -8.1840991 -12.233493) to (9.4501811 8.1840991 12.233493) with tilt (-3.8079909e-14 3.0307648e-13 -3.1441343e-06) triclinic box = (-9.4501811 -8.1840991 -12.233493) to (9.4501811 8.1840991 12.233493) with tilt (-3.8079909e-14 3.0307648e-13 -3.1449231e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056492 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021191867 estimated relative force accuracy = 6.3818677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.14329504 -1.301573 10591.553 10591.606 9891.346 3.5659823e-09 8.3122208e-09 0.0056255614 -30.014987 10453.05 10453.102 9761.9995 3.5193509e-09 8.2035241e-09 0.0055519974 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4525514 -8.1840991 -12.233493) to (9.4525514 8.1840991 12.233493) with tilt (-3.8079909e-14 3.0307648e-13 -3.1449231e-06) triclinic box = (-9.4525514 -8.1861518 -12.233493) to (9.4525514 8.1861518 12.233493) with tilt (-3.8079909e-14 3.0307648e-13 -3.1449231e-06) triclinic box = (-9.4525514 -8.1861518 -12.236561) to (9.4525514 8.1861518 12.236561) with tilt (-3.8079909e-14 3.0307648e-13 -3.1449231e-06) triclinic box = (-9.4525514 -8.1861518 -12.236561) to (9.4525514 8.1861518 12.236561) with tilt (-3.808946e-14 3.0307648e-13 -3.1449231e-06) triclinic box = (-9.4525514 -8.1861518 -12.236561) to (9.4525514 8.1861518 12.236561) with tilt (-3.808946e-14 3.0315249e-13 -3.1449231e-06) triclinic box = (-9.4525514 -8.1861518 -12.236561) to (9.4525514 8.1861518 12.236561) with tilt (-3.808946e-14 3.0315249e-13 -3.1457119e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055131 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021207076 estimated relative force accuracy = 6.386448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.1322585 -1.3016546 9800.4558 9800.5033 8814.1602 3.5056488e-09 7.980932e-09 0.0060126421 -30.016869 9672.2978 9672.3448 8698.8998 3.4598064e-09 7.8765675e-09 0.0059340164 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4549216 -8.1861518 -12.236561) to (9.4549216 8.1861518 12.236561) with tilt (-3.808946e-14 3.0315249e-13 -3.1457119e-06) triclinic box = (-9.4549216 -8.1882045 -12.236561) to (9.4549216 8.1882045 12.236561) with tilt (-3.808946e-14 3.0315249e-13 -3.1457119e-06) triclinic box = (-9.4549216 -8.1882045 -12.23963) to (9.4549216 8.1882045 12.23963) with tilt (-3.808946e-14 3.0315249e-13 -3.1457119e-06) triclinic box = (-9.4549216 -8.1882045 -12.23963) to (9.4549216 8.1882045 12.23963) with tilt (-3.8099011e-14 3.0315249e-13 -3.1457119e-06) triclinic box = (-9.4549216 -8.1882045 -12.23963) to (9.4549216 8.1882045 12.23963) with tilt (-3.8099011e-14 3.0322851e-13 -3.1457119e-06) triclinic box = (-9.4549216 -8.1882045 -12.23963) to (9.4549216 8.1882045 12.23963) with tilt (-3.8099011e-14 3.0322851e-13 -3.1465007e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053769 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021222294 estimated relative force accuracy = 6.3910308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.12122027 -1.301729 9010.2937 9010.3399 7738.3048 3.4800401e-09 7.9250459e-09 0.0055746026 -30.018584 8892.4685 8892.5141 7637.1131 3.4345325e-09 7.8214122e-09 0.005501705 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4572919 -8.1882045 -12.23963) to (9.4572919 8.1882045 12.23963) with tilt (-3.8099011e-14 3.0322851e-13 -3.1465007e-06) triclinic box = (-9.4572919 -8.1902572 -12.23963) to (9.4572919 8.1902572 12.23963) with tilt (-3.8099011e-14 3.0322851e-13 -3.1465007e-06) triclinic box = (-9.4572919 -8.1902572 -12.242698) to (9.4572919 8.1902572 12.242698) with tilt (-3.8099011e-14 3.0322851e-13 -3.1465007e-06) triclinic box = (-9.4572919 -8.1902572 -12.242698) to (9.4572919 8.1902572 12.242698) with tilt (-3.8108562e-14 3.0322851e-13 -3.1465007e-06) triclinic box = (-9.4572919 -8.1902572 -12.242698) to (9.4572919 8.1902572 12.242698) with tilt (-3.8108562e-14 3.0330453e-13 -3.1465007e-06) triclinic box = (-9.4572919 -8.1902572 -12.242698) to (9.4572919 8.1902572 12.242698) with tilt (-3.8108562e-14 3.0330453e-13 -3.1472895e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052408 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002123752 estimated relative force accuracy = 6.3956161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.11018068 -1.3017962 8221.0842 8221.1247 6663.7587 3.4156534e-09 7.4982714e-09 0.0063165817 -30.020133 8113.5793 8113.6192 6576.6185 3.3709878e-09 7.4002185e-09 0.0062339814 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4596621 -8.1902572 -12.242698) to (9.4596621 8.1902572 12.242698) with tilt (-3.8108562e-14 3.0330453e-13 -3.1472895e-06) triclinic box = (-9.4596621 -8.1923099 -12.242698) to (9.4596621 8.1923099 12.242698) with tilt (-3.8108562e-14 3.0330453e-13 -3.1472895e-06) triclinic box = (-9.4596621 -8.1923099 -12.245766) to (9.4596621 8.1923099 12.245766) with tilt (-3.8108562e-14 3.0330453e-13 -3.1472895e-06) triclinic box = (-9.4596621 -8.1923099 -12.245766) to (9.4596621 8.1923099 12.245766) with tilt (-3.8118113e-14 3.0330453e-13 -3.1472895e-06) triclinic box = (-9.4596621 -8.1923099 -12.245766) to (9.4596621 8.1923099 12.245766) with tilt (-3.8118113e-14 3.0338054e-13 -3.1472895e-06) triclinic box = (-9.4596621 -8.1923099 -12.245766) to (9.4596621 8.1923099 12.245766) with tilt (-3.8118113e-14 3.0338054e-13 -3.1480783e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051047 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021252755 estimated relative force accuracy = 6.4002041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.099139537 -1.3018559 7432.8627 7432.9005 5590.5023 3.3839325e-09 7.4756634e-09 0.0057983097 -30.021509 7335.6651 7335.7024 5517.3968 3.3396817e-09 7.3779062e-09 0.0057224868 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4620324 -8.1923099 -12.245766) to (9.4620324 8.1923099 12.245766) with tilt (-3.8118113e-14 3.0338054e-13 -3.1480783e-06) triclinic box = (-9.4620324 -8.1943626 -12.245766) to (9.4620324 8.1943626 12.245766) with tilt (-3.8118113e-14 3.0338054e-13 -3.1480783e-06) triclinic box = (-9.4620324 -8.1943626 -12.248835) to (9.4620324 8.1943626 12.248835) with tilt (-3.8118113e-14 3.0338054e-13 -3.1480783e-06) triclinic box = (-9.4620324 -8.1943626 -12.248835) to (9.4620324 8.1943626 12.248835) with tilt (-3.8127664e-14 3.0338054e-13 -3.1480783e-06) triclinic box = (-9.4620324 -8.1943626 -12.248835) to (9.4620324 8.1943626 12.248835) with tilt (-3.8127664e-14 3.0345656e-13 -3.1480783e-06) triclinic box = (-9.4620324 -8.1943626 -12.248835) to (9.4620324 8.1943626 12.248835) with tilt (-3.8127664e-14 3.0345656e-13 -3.1488671e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049686 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021267998 estimated relative force accuracy = 6.4047945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.088096754 -1.3019086 6645.5478 6645.5819 4518.5341 3.4146398e-09 7.2901202e-09 0.006231293 -30.022727 6558.6457 6558.6794 4459.4464 3.3699874e-09 7.1947892e-09 0.006149808 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4644026 -8.1943626 -12.248835) to (9.4644026 8.1943626 12.248835) with tilt (-3.8127664e-14 3.0345656e-13 -3.1488671e-06) triclinic box = (-9.4644026 -8.1964153 -12.248835) to (9.4644026 8.1964153 12.248835) with tilt (-3.8127664e-14 3.0345656e-13 -3.1488671e-06) triclinic box = (-9.4644026 -8.1964153 -12.251903) to (9.4644026 8.1964153 12.251903) with tilt (-3.8127664e-14 3.0345656e-13 -3.1488671e-06) triclinic box = (-9.4644026 -8.1964153 -12.251903) to (9.4644026 8.1964153 12.251903) with tilt (-3.8137215e-14 3.0345656e-13 -3.1488671e-06) triclinic box = (-9.4644026 -8.1964153 -12.251903) to (9.4644026 8.1964153 12.251903) with tilt (-3.8137215e-14 3.0353257e-13 -3.1488671e-06) triclinic box = (-9.4644026 -8.1964153 -12.251903) to (9.4644026 8.1964153 12.251903) with tilt (-3.8137215e-14 3.0353257e-13 -3.1496559e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048326 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002128325 estimated relative force accuracy = 6.4093876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.077052538 -1.3019538 5859.2289 5859.2583 3447.8864 3.3375453e-09 6.8315517e-09 0.0057952111 -30.023767 5782.6094 5782.6384 3402.7993 3.2939011e-09 6.7422173e-09 0.0057194287 Loop time of 8.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4667729 -8.1964153 -12.251903) to (9.4667729 8.1964153 12.251903) with tilt (-3.8137215e-14 3.0353257e-13 -3.1496559e-06) triclinic box = (-9.4667729 -8.198468 -12.251903) to (9.4667729 8.198468 12.251903) with tilt (-3.8137215e-14 3.0353257e-13 -3.1496559e-06) triclinic box = (-9.4667729 -8.198468 -12.254972) to (9.4667729 8.198468 12.254972) with tilt (-3.8137215e-14 3.0353257e-13 -3.1496559e-06) triclinic box = (-9.4667729 -8.198468 -12.254972) to (9.4667729 8.198468 12.254972) with tilt (-3.8146766e-14 3.0353257e-13 -3.1496559e-06) triclinic box = (-9.4667729 -8.198468 -12.254972) to (9.4667729 8.198468 12.254972) with tilt (-3.8146766e-14 3.0360859e-13 -3.1496559e-06) triclinic box = (-9.4667729 -8.198468 -12.254972) to (9.4667729 8.198468 12.254972) with tilt (-3.8146766e-14 3.0360859e-13 -3.1504447e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046965 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002129851 estimated relative force accuracy = 6.4139832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.066006782 -1.301992 5073.829 5073.8543 2378.5101 3.2876482e-09 7.0180685e-09 0.0059406888 -30.024649 5007.4799 5007.5048 2347.407 3.2446565e-09 6.9262951e-09 0.005863004 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4691431 -8.198468 -12.254972) to (9.4691431 8.198468 12.254972) with tilt (-3.8146766e-14 3.0360859e-13 -3.1504447e-06) triclinic box = (-9.4691431 -8.2005207 -12.254972) to (9.4691431 8.2005207 12.254972) with tilt (-3.8146766e-14 3.0360859e-13 -3.1504447e-06) triclinic box = (-9.4691431 -8.2005207 -12.25804) to (9.4691431 8.2005207 12.25804) with tilt (-3.8146766e-14 3.0360859e-13 -3.1504447e-06) triclinic box = (-9.4691431 -8.2005207 -12.25804) to (9.4691431 8.2005207 12.25804) with tilt (-3.8156317e-14 3.0360859e-13 -3.1504447e-06) triclinic box = (-9.4691431 -8.2005207 -12.25804) to (9.4691431 8.2005207 12.25804) with tilt (-3.8156317e-14 3.0368461e-13 -3.1504447e-06) triclinic box = (-9.4691431 -8.2005207 -12.25804) to (9.4691431 8.2005207 12.25804) with tilt (-3.8156317e-14 3.0368461e-13 -3.1512335e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045604 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021313779 estimated relative force accuracy = 6.4185813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.054959546 -1.3020228 4289.3816 4289.4036 1310.4269 3.24246e-09 7.2467512e-09 0.0056578839 -30.02536 4233.2905 4233.3122 1293.2908 3.2000592e-09 7.1519873e-09 0.0055838972 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4715134 -8.2005207 -12.25804) to (9.4715134 8.2005207 12.25804) with tilt (-3.8156317e-14 3.0368461e-13 -3.1512335e-06) triclinic box = (-9.4715134 -8.2025734 -12.25804) to (9.4715134 8.2025734 12.25804) with tilt (-3.8156317e-14 3.0368461e-13 -3.1512335e-06) triclinic box = (-9.4715134 -8.2025734 -12.261108) to (9.4715134 8.2025734 12.261108) with tilt (-3.8156317e-14 3.0368461e-13 -3.1512335e-06) triclinic box = (-9.4715134 -8.2025734 -12.261108) to (9.4715134 8.2025734 12.261108) with tilt (-3.8165868e-14 3.0368461e-13 -3.1512335e-06) triclinic box = (-9.4715134 -8.2025734 -12.261108) to (9.4715134 8.2025734 12.261108) with tilt (-3.8165868e-14 3.0376062e-13 -3.1512335e-06) triclinic box = (-9.4715134 -8.2025734 -12.261108) to (9.4715134 8.2025734 12.261108) with tilt (-3.8165868e-14 3.0376062e-13 -3.1520222e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044244 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021329057 estimated relative force accuracy = 6.423182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.043910835 -1.3020464 3505.8883 3505.908 243.6278 3.2118594e-09 6.8918345e-09 0.0062862727 -30.025904 3460.0427 3460.0622 240.44195 3.1698588e-09 6.8017118e-09 0.0062040688 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4738836 -8.2025734 -12.261108) to (9.4738836 8.2025734 12.261108) with tilt (-3.8165868e-14 3.0376062e-13 -3.1520222e-06) triclinic box = (-9.4738836 -8.204626 -12.261108) to (9.4738836 8.204626 12.261108) with tilt (-3.8165868e-14 3.0376062e-13 -3.1520222e-06) triclinic box = (-9.4738836 -8.204626 -12.264177) to (9.4738836 8.204626 12.264177) with tilt (-3.8165868e-14 3.0376062e-13 -3.1520222e-06) triclinic box = (-9.4738836 -8.204626 -12.264177) to (9.4738836 8.204626 12.264177) with tilt (-3.8175419e-14 3.0376062e-13 -3.1520222e-06) triclinic box = (-9.4738836 -8.204626 -12.264177) to (9.4738836 8.204626 12.264177) with tilt (-3.8175419e-14 3.0383664e-13 -3.1520222e-06) triclinic box = (-9.4738836 -8.204626 -12.264177) to (9.4738836 8.204626 12.264177) with tilt (-3.8175419e-14 3.0383664e-13 -3.152811e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042883 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021344342 estimated relative force accuracy = 6.4277853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.032860479 -1.3020627 2723.3347 2723.3517 -821.86702 3.1401244e-09 6.4186181e-09 0.0057370574 -30.02628 2687.7224 2687.7392 -811.11969 3.0990618e-09 6.3346836e-09 0.0056620355 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4762539 -8.204626 -12.264177) to (9.4762539 8.204626 12.264177) with tilt (-3.8175419e-14 3.0383664e-13 -3.152811e-06) triclinic box = (-9.4762539 -8.2066787 -12.264177) to (9.4762539 8.2066787 12.264177) with tilt (-3.8175419e-14 3.0383664e-13 -3.152811e-06) triclinic box = (-9.4762539 -8.2066787 -12.267245) to (9.4762539 8.2066787 12.267245) with tilt (-3.8175419e-14 3.0383664e-13 -3.152811e-06) triclinic box = (-9.4762539 -8.2066787 -12.267245) to (9.4762539 8.2066787 12.267245) with tilt (-3.818497e-14 3.0383664e-13 -3.152811e-06) triclinic box = (-9.4762539 -8.2066787 -12.267245) to (9.4762539 8.2066787 12.267245) with tilt (-3.818497e-14 3.0391266e-13 -3.152811e-06) triclinic box = (-9.4762539 -8.2066787 -12.267245) to (9.4762539 8.2066787 12.267245) with tilt (-3.818497e-14 3.0391266e-13 -3.1535998e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041523 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021359637 estimated relative force accuracy = 6.4323911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.021808819 -1.3020718 1941.7183 1941.7315 -1886.1055 3.0581657e-09 5.9900318e-09 0.0060387715 -30.02649 1916.327 1916.34 -1861.4414 3.0181749e-09 5.9117018e-09 0.0059598041 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4786241 -8.2066787 -12.267245) to (9.4786241 8.2066787 12.267245) with tilt (-3.818497e-14 3.0391266e-13 -3.1535998e-06) triclinic box = (-9.4786241 -8.2087314 -12.267245) to (9.4786241 8.2087314 12.267245) with tilt (-3.818497e-14 3.0391266e-13 -3.1535998e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.818497e-14 3.0391266e-13 -3.1535998e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0391266e-13 -3.1535998e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0398867e-13 -3.1535998e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0398867e-13 -3.1543886e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040162 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021374939 estimated relative force accuracy = 6.4369995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.010755539 -1.3020737 1161.0262 1161.0335 -2949.0369 3.0271039e-09 5.7619664e-09 0.0059608523 -30.026534 1145.8438 1145.8509 -2910.4731 2.9875193e-09 5.6866187e-09 0.0058829038 Loop time of 6.42e-07 on 1 procs for 0 steps with 432 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4809944 -8.2087314 -12.270313) to (9.4809944 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0398867e-13 -3.1543886e-06) triclinic box = (-9.4809944 -8.2107841 -12.270313) to (9.4809944 8.2107841 12.270313) with tilt (-3.8194521e-14 3.0398867e-13 -3.1543886e-06) triclinic box = (-9.4809944 -8.2107841 -12.273382) to (9.4809944 8.2107841 12.273382) with tilt (-3.8194521e-14 3.0398867e-13 -3.1543886e-06) triclinic box = (-9.4809944 -8.2107841 -12.273382) to (9.4809944 8.2107841 12.273382) with tilt (-3.8204072e-14 3.0398867e-13 -3.1543886e-06) triclinic box = (-9.4809944 -8.2107841 -12.273382) to (9.4809944 8.2107841 12.273382) with tilt (-3.8204072e-14 3.0406469e-13 -3.1543886e-06) triclinic box = (-9.4809944 -8.2107841 -12.273382) to (9.4809944 8.2107841 12.273382) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038802 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021390251 estimated relative force accuracy = 6.4416105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.00034879802 -1.3020684 381.2953 381.30011 -4010.7186 2.9641795e-09 6.6598435e-09 0.0058119937 -30.026411 376.3092 376.31395 -3958.2715 2.9254177e-09 6.5727545e-09 0.0057359918 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4833646 -8.2107841 -12.273382) to (9.4833646 8.2107841 12.273382) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4833646 -8.2128368 -12.273382) to (9.4833646 8.2128368 12.273382) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4833646 -8.2128368 -12.27645) to (9.4833646 8.2128368 12.27645) with tilt (-3.8204072e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4833646 -8.2128368 -12.27645) to (9.4833646 8.2128368 12.27645) with tilt (-3.8213623e-14 3.0406469e-13 -3.1551774e-06) triclinic box = (-9.4833646 -8.2128368 -12.27645) to (9.4833646 8.2128368 12.27645) with tilt (-3.8213623e-14 3.041407e-13 -3.1551774e-06) triclinic box = (-9.4833646 -8.2128368 -12.27645) to (9.4833646 8.2128368 12.27645) with tilt (-3.8213623e-14 3.041407e-13 -3.1559662e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037442 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021405571 estimated relative force accuracy = 6.446224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.011404661 -1.3020558 -397.50345 -397.502 -5071.1272 2.9185457e-09 7.608392e-09 0.005818726 -30.026119 -392.30541 -392.30397 -5004.8134 2.8803806e-09 7.5088991e-09 0.0057426361 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4857349 -8.2128368 -12.27645) to (9.4857349 8.2128368 12.27645) with tilt (-3.8213623e-14 3.041407e-13 -3.1559662e-06) triclinic box = (-9.4857349 -8.2148895 -12.27645) to (9.4857349 8.2148895 12.27645) with tilt (-3.8213623e-14 3.041407e-13 -3.1559662e-06) triclinic box = (-9.4857349 -8.2148895 -12.279518) to (9.4857349 8.2148895 12.279518) with tilt (-3.8213623e-14 3.041407e-13 -3.1559662e-06) triclinic box = (-9.4857349 -8.2148895 -12.279518) to (9.4857349 8.2148895 12.279518) with tilt (-3.8223174e-14 3.041407e-13 -3.1559662e-06) triclinic box = (-9.4857349 -8.2148895 -12.279518) to (9.4857349 8.2148895 12.279518) with tilt (-3.8223174e-14 3.0421672e-13 -3.1559662e-06) triclinic box = (-9.4857349 -8.2148895 -12.279518) to (9.4857349 8.2148895 12.279518) with tilt (-3.8223174e-14 3.0421672e-13 -3.156755e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036082 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021420899 estimated relative force accuracy = 6.4508401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.022461935 -1.3020361 -1175.4058 -1175.4075 -6130.2238 2.8798584e-09 7.9366032e-09 0.0059437726 -30.025665 -1160.0353 -1160.037 -6050.0605 2.8421992e-09 7.8328183e-09 0.0058660475 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4881051 -8.2148895 -12.279518) to (9.4881051 8.2148895 12.279518) with tilt (-3.8223174e-14 3.0421672e-13 -3.156755e-06) triclinic box = (-9.4881051 -8.2169422 -12.279518) to (9.4881051 8.2169422 12.279518) with tilt (-3.8223174e-14 3.0421672e-13 -3.156755e-06) triclinic box = (-9.4881051 -8.2169422 -12.282587) to (9.4881051 8.2169422 12.282587) with tilt (-3.8223174e-14 3.0421672e-13 -3.156755e-06) triclinic box = (-9.4881051 -8.2169422 -12.282587) to (9.4881051 8.2169422 12.282587) with tilt (-3.8232725e-14 3.0421672e-13 -3.156755e-06) triclinic box = (-9.4881051 -8.2169422 -12.282587) to (9.4881051 8.2169422 12.282587) with tilt (-3.8232725e-14 3.0429274e-13 -3.156755e-06) triclinic box = (-9.4881051 -8.2169422 -12.282587) to (9.4881051 8.2169422 12.282587) with tilt (-3.8232725e-14 3.0429274e-13 -3.1575438e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034722 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021436236 estimated relative force accuracy = 6.4554587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.033520646 -1.3020089 -1952.33 -1952.3364 -7188.0923 2.8060372e-09 8.0104928e-09 0.0059349146 -30.025039 -1926.7999 -1926.8062 -7094.0955 2.7693434e-09 7.9057417e-09 0.0058573053 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 atoms 151.1% 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4904754 -8.2169422 -12.282587) to (9.4904754 8.2169422 12.282587) with tilt (-3.8232725e-14 3.0429274e-13 -3.1575438e-06) triclinic box = (-9.4904754 -8.2189949 -12.282587) to (9.4904754 8.2189949 12.282587) with tilt (-3.8232725e-14 3.0429274e-13 -3.1575438e-06) triclinic box = (-9.4904754 -8.2189949 -12.285655) to (9.4904754 8.2189949 12.285655) with tilt (-3.8232725e-14 3.0429274e-13 -3.1575438e-06) triclinic box = (-9.4904754 -8.2189949 -12.285655) to (9.4904754 8.2189949 12.285655) with tilt (-3.8242276e-14 3.0429274e-13 -3.1575438e-06) triclinic box = (-9.4904754 -8.2189949 -12.285655) to (9.4904754 8.2189949 12.285655) with tilt (-3.8242276e-14 3.0436875e-13 -3.1575438e-06) triclinic box = (-9.4904754 -8.2189949 -12.285655) to (9.4904754 8.2189949 12.285655) with tilt (-3.8242276e-14 3.0436875e-13 -3.1583326e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033362 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021451581 estimated relative force accuracy = 6.4600799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.044580932 -1.3019746 -2728.3267 -2728.3369 -8244.6882 2.7376783e-09 7.8744512e-09 0.0058425712 -30.024248 -2692.6491 -2692.6591 -8136.8746 2.7018784e-09 7.7714791e-09 0.0057661694 Loop time of 5.71e-07 on 1 procs for 0 steps with 432 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 | | 5.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4928456 -8.2189949 -12.285655) to (9.4928456 8.2189949 12.285655) with tilt (-3.8242276e-14 3.0436875e-13 -3.1583326e-06) triclinic box = (-9.4928456 -8.2210476 -12.285655) to (9.4928456 8.2210476 12.285655) with tilt (-3.8242276e-14 3.0436875e-13 -3.1583326e-06) triclinic box = (-9.4928456 -8.2210476 -12.288723) to (9.4928456 8.2210476 12.288723) with tilt (-3.8242276e-14 3.0436875e-13 -3.1583326e-06) triclinic box = (-9.4928456 -8.2210476 -12.288723) to (9.4928456 8.2210476 12.288723) with tilt (-3.8251827e-14 3.0436875e-13 -3.1583326e-06) triclinic box = (-9.4928456 -8.2210476 -12.288723) to (9.4928456 8.2210476 12.288723) with tilt (-3.8251827e-14 3.0444477e-13 -3.1583326e-06) triclinic box = (-9.4928456 -8.2210476 -12.288723) to (9.4928456 8.2210476 12.288723) with tilt (-3.8251827e-14 3.0444477e-13 -3.1591214e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032002 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021466935 estimated relative force accuracy = 6.4647037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.055642609 -1.3019331 -3503.4394 -3503.4503 -9299.9925 2.7010139e-09 8.3482214e-09 0.0059170551 -30.023291 -3457.6259 -3457.6366 -9178.379 2.6656935e-09 8.239054e-09 0.0058396793 Loop time of 1.022e-06 on 1 procs for 0 steps with 432 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4952159 -8.2210476 -12.288723) to (9.4952159 8.2210476 12.288723) with tilt (-3.8251827e-14 3.0444477e-13 -3.1591214e-06) triclinic box = (-9.4952159 -8.2231003 -12.288723) to (9.4952159 8.2231003 12.288723) with tilt (-3.8251827e-14 3.0444477e-13 -3.1591214e-06) triclinic box = (-9.4952159 -8.2231003 -12.291792) to (9.4952159 8.2231003 12.291792) with tilt (-3.8251827e-14 3.0444477e-13 -3.1591214e-06) triclinic box = (-9.4952159 -8.2231003 -12.291792) to (9.4952159 8.2231003 12.291792) with tilt (-3.8261378e-14 3.0444477e-13 -3.1591214e-06) triclinic box = (-9.4952159 -8.2231003 -12.291792) to (9.4952159 8.2231003 12.291792) with tilt (-3.8261378e-14 3.0452078e-13 -3.1591214e-06) triclinic box = (-9.4952159 -8.2231003 -12.291792) to (9.4952159 8.2231003 12.291792) with tilt (-3.8261378e-14 3.0452078e-13 -3.1599102e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030643 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021482297 estimated relative force accuracy = 6.46933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.066705669 -1.3018844 -4277.603 -4277.62 -10354.056 2.6762979e-09 9.4053161e-09 0.0058301062 -30.022168 -4221.6659 -4221.6827 -10218.659 2.6413007e-09 9.2823253e-09 0.0057538674 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4975861 -8.2231003 -12.291792) to (9.4975861 8.2231003 12.291792) with tilt (-3.8261378e-14 3.0452078e-13 -3.1599102e-06) triclinic box = (-9.4975861 -8.225153 -12.291792) to (9.4975861 8.225153 12.291792) with tilt (-3.8261378e-14 3.0452078e-13 -3.1599102e-06) triclinic box = (-9.4975861 -8.225153 -12.29486) to (9.4975861 8.225153 12.29486) with tilt (-3.8261378e-14 3.0452078e-13 -3.1599102e-06) triclinic box = (-9.4975861 -8.225153 -12.29486) to (9.4975861 8.225153 12.29486) with tilt (-3.8270929e-14 3.0452078e-13 -3.1599102e-06) triclinic box = (-9.4975861 -8.225153 -12.29486) to (9.4975861 8.225153 12.29486) with tilt (-3.8270929e-14 3.045968e-13 -3.1599102e-06) triclinic box = (-9.4975861 -8.225153 -12.29486) to (9.4975861 8.225153 12.29486) with tilt (-3.8270929e-14 3.045968e-13 -3.160699e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029283 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021497668 estimated relative force accuracy = 6.4739589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.077770293 -1.3018284 -5050.8187 -5050.8394 -11406.866 2.6957438e-09 9.5793404e-09 0.0057476542 -30.020876 -4984.7705 -4984.7909 -11257.701 2.6604922e-09 9.454074e-09 0.0056724936 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4999564 -8.225153 -12.29486) to (9.4999564 8.225153 12.29486) with tilt (-3.8270929e-14 3.045968e-13 -3.160699e-06) triclinic box = (-9.4999564 -8.2272057 -12.29486) to (9.4999564 8.2272057 12.29486) with tilt (-3.8270929e-14 3.045968e-13 -3.160699e-06) triclinic box = (-9.4999564 -8.2272057 -12.297928) to (9.4999564 8.2272057 12.297928) with tilt (-3.8270929e-14 3.045968e-13 -3.160699e-06) triclinic box = (-9.4999564 -8.2272057 -12.297928) to (9.4999564 8.2272057 12.297928) with tilt (-3.828048e-14 3.045968e-13 -3.160699e-06) triclinic box = (-9.4999564 -8.2272057 -12.297928) to (9.4999564 8.2272057 12.297928) with tilt (-3.828048e-14 3.0467282e-13 -3.160699e-06) triclinic box = (-9.4999564 -8.2272057 -12.297928) to (9.4999564 8.2272057 12.297928) with tilt (-3.828048e-14 3.0467282e-13 -3.1614878e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027924 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021513047 estimated relative force accuracy = 6.4785903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.088836214 -1.3017651 -5823.1349 -5823.1564 -12458.408 2.6914916e-09 9.4201995e-09 0.00581559 -30.019418 -5746.9874 -5747.0086 -12295.492 2.6562956e-09 9.2970141e-09 0.0057395411 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5023266 -8.2272057 -12.297928) to (9.5023266 8.2272057 12.297928) with tilt (-3.828048e-14 3.0467282e-13 -3.1614878e-06) triclinic box = (-9.5023266 -8.2292584 -12.297928) to (9.5023266 8.2292584 12.297928) with tilt (-3.828048e-14 3.0467282e-13 -3.1614878e-06) triclinic box = (-9.5023266 -8.2292584 -12.300997) to (9.5023266 8.2292584 12.300997) with tilt (-3.828048e-14 3.0467282e-13 -3.1614878e-06) triclinic box = (-9.5023266 -8.2292584 -12.300997) to (9.5023266 8.2292584 12.300997) with tilt (-3.8290031e-14 3.0467282e-13 -3.1614878e-06) triclinic box = (-9.5023266 -8.2292584 -12.300997) to (9.5023266 8.2292584 12.300997) with tilt (-3.8290031e-14 3.0474883e-13 -3.1614878e-06) triclinic box = (-9.5023266 -8.2292584 -12.300997) to (9.5023266 8.2292584 12.300997) with tilt (-3.8290031e-14 3.0474883e-13 -3.1622766e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026564 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021528435 estimated relative force accuracy = 6.4832244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.099903721 -1.3016947 -6594.546 -6594.573 -13508.676 2.7274144e-09 9.7116201e-09 0.0057745754 -30.017794 -6508.3109 -6508.3375 -13332.027 2.6917487e-09 9.5846239e-09 0.0056990628 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5046969 -8.2292584 -12.300997) to (9.5046969 8.2292584 12.300997) with tilt (-3.8290031e-14 3.0474883e-13 -3.1622766e-06) triclinic box = (-9.5046969 -8.2313111 -12.300997) to (9.5046969 8.2313111 12.300997) with tilt (-3.8290031e-14 3.0474883e-13 -3.1622766e-06) triclinic box = (-9.5046969 -8.2313111 -12.304065) to (9.5046969 8.2313111 12.304065) with tilt (-3.8290031e-14 3.0474883e-13 -3.1622766e-06) triclinic box = (-9.5046969 -8.2313111 -12.304065) to (9.5046969 8.2313111 12.304065) with tilt (-3.8299582e-14 3.0474883e-13 -3.1622766e-06) triclinic box = (-9.5046969 -8.2313111 -12.304065) to (9.5046969 8.2313111 12.304065) with tilt (-3.8299582e-14 3.0482485e-13 -3.1622766e-06) triclinic box = (-9.5046969 -8.2313111 -12.304065) to (9.5046969 8.2313111 12.304065) with tilt (-3.8299582e-14 3.0482485e-13 -3.1630654e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025205 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021543832 estimated relative force accuracy = 6.4878609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.11097243 -1.3016172 -7365.0092 -7365.0384 -14557.747 2.7808767e-09 9.8201202e-09 0.0058588164 -30.016005 -7268.699 -7268.7277 -14367.379 2.7445119e-09 9.6917051e-09 0.0057822023 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5070671 -8.2313111 -12.304065) to (9.5070671 8.2313111 12.304065) with tilt (-3.8299582e-14 3.0482485e-13 -3.1630654e-06) triclinic box = (-9.5070671 -8.2333638 -12.304065) to (9.5070671 8.2333638 12.304065) with tilt (-3.8299582e-14 3.0482485e-13 -3.1630654e-06) triclinic box = (-9.5070671 -8.2333638 -12.307133) to (9.5070671 8.2333638 12.307133) with tilt (-3.8299582e-14 3.0482485e-13 -3.1630654e-06) triclinic box = (-9.5070671 -8.2333638 -12.307133) to (9.5070671 8.2333638 12.307133) with tilt (-3.8309133e-14 3.0482485e-13 -3.1630654e-06) triclinic box = (-9.5070671 -8.2333638 -12.307133) to (9.5070671 8.2333638 12.307133) with tilt (-3.8309133e-14 3.0490087e-13 -3.1630654e-06) triclinic box = (-9.5070671 -8.2333638 -12.307133) to (9.5070671 8.2333638 12.307133) with tilt (-3.8309133e-14 3.0490087e-13 -3.1638542e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023845 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021559237 estimated relative force accuracy = 6.4925001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.12204275 -1.3015323 -8134.5741 -8134.6064 -15605.524 2.7680337e-09 9.6718275e-09 0.0058124477 -30.014047 -8028.2005 -8028.2323 -15401.454 2.7318369e-09 9.5453516e-09 0.0057364399 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5094374 -8.2333638 -12.307133) to (9.5094374 8.2333638 12.307133) with tilt (-3.8309133e-14 3.0490087e-13 -3.1638542e-06) triclinic box = (-9.5094374 -8.2354165 -12.307133) to (9.5094374 8.2354165 12.307133) with tilt (-3.8309133e-14 3.0490087e-13 -3.1638542e-06) triclinic box = (-9.5094374 -8.2354165 -12.310202) to (9.5094374 8.2354165 12.310202) with tilt (-3.8309133e-14 3.0490087e-13 -3.1638542e-06) triclinic box = (-9.5094374 -8.2354165 -12.310202) to (9.5094374 8.2354165 12.310202) with tilt (-3.8318684e-14 3.0490087e-13 -3.1638542e-06) triclinic box = (-9.5094374 -8.2354165 -12.310202) to (9.5094374 8.2354165 12.310202) with tilt (-3.8318684e-14 3.0497688e-13 -3.1638542e-06) triclinic box = (-9.5094374 -8.2354165 -12.310202) to (9.5094374 8.2354165 12.310202) with tilt (-3.8318684e-14 3.0497688e-13 -3.164643e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022486 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002157465 estimated relative force accuracy = 6.4971418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.13311441 -1.3014401 -8903.2217 -8903.2578 -16652.057 2.7739437e-09 9.5243868e-09 0.0056428776 -30.011923 -8786.7967 -8786.8322 -16434.303 2.7376696e-09 9.3998389e-09 0.0055690871 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5118076 -8.2354165 -12.310202) to (9.5118076 8.2354165 12.310202) with tilt (-3.8318684e-14 3.0497688e-13 -3.164643e-06) triclinic box = (-9.5118076 -8.2374692 -12.310202) to (9.5118076 8.2374692 12.310202) with tilt (-3.8318684e-14 3.0497688e-13 -3.164643e-06) triclinic box = (-9.5118076 -8.2374692 -12.31327) to (9.5118076 8.2374692 12.31327) with tilt (-3.8318684e-14 3.0497688e-13 -3.164643e-06) triclinic box = (-9.5118076 -8.2374692 -12.31327) to (9.5118076 8.2374692 12.31327) with tilt (-3.8328235e-14 3.0497688e-13 -3.164643e-06) triclinic box = (-9.5118076 -8.2374692 -12.31327) to (9.5118076 8.2374692 12.31327) with tilt (-3.8328235e-14 3.050529e-13 -3.164643e-06) triclinic box = (-9.5118076 -8.2374692 -12.31327) to (9.5118076 8.2374692 12.31327) with tilt (-3.8328235e-14 3.050529e-13 -3.1654318e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021127 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021590072 estimated relative force accuracy = 6.5017861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.14418738 -1.3013408 -9670.9423 -9670.9833 -17697.358 2.8030059e-09 9.3821931e-09 0.0057469523 -30.009632 -9544.4779 -9544.5184 -17465.934 2.7663518e-09 9.2595047e-09 0.0056718009 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5141778 -8.2374692 -12.31327) to (9.5141778 8.2374692 12.31327) with tilt (-3.8328235e-14 3.050529e-13 -3.1654318e-06) triclinic box = (-9.5141778 -8.2395219 -12.31327) to (9.5141778 8.2395219 12.31327) with tilt (-3.8328235e-14 3.050529e-13 -3.1654318e-06) triclinic box = (-9.5141778 -8.2395219 -12.316338) to (9.5141778 8.2395219 12.316338) with tilt (-3.8328235e-14 3.050529e-13 -3.1654318e-06) triclinic box = (-9.5141778 -8.2395219 -12.316338) to (9.5141778 8.2395219 12.316338) with tilt (-3.8337786e-14 3.050529e-13 -3.1654318e-06) triclinic box = (-9.5141778 -8.2395219 -12.316338) to (9.5141778 8.2395219 12.316338) with tilt (-3.8337786e-14 3.0512891e-13 -3.1654318e-06) triclinic box = (-9.5141778 -8.2395219 -12.316338) to (9.5141778 8.2395219 12.316338) with tilt (-3.8337786e-14 3.0512891e-13 -3.1662205e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019768 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021605503 estimated relative force accuracy = 6.506433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.15526188 -1.3012343 -10437.779 -10437.822 -18741.416 2.806379e-09 9.4387937e-09 0.005912462 -30.007177 -10301.287 -10301.329 -18496.34 2.7696807e-09 9.3153652e-09 0.0058351463 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5165481 -8.2395219 -12.316338) to (9.5165481 8.2395219 12.316338) with tilt (-3.8337786e-14 3.0512891e-13 -3.1662205e-06) triclinic box = (-9.5165481 -8.2415746 -12.316338) to (9.5165481 8.2415746 12.316338) with tilt (-3.8337786e-14 3.0512891e-13 -3.1662205e-06) triclinic box = (-9.5165481 -8.2415746 -12.319407) to (9.5165481 8.2415746 12.319407) with tilt (-3.8337786e-14 3.0512891e-13 -3.1662205e-06) triclinic box = (-9.5165481 -8.2415746 -12.319407) to (9.5165481 8.2415746 12.319407) with tilt (-3.8347337e-14 3.0512891e-13 -3.1662205e-06) triclinic box = (-9.5165481 -8.2415746 -12.319407) to (9.5165481 8.2415746 12.319407) with tilt (-3.8347337e-14 3.0520493e-13 -3.1662205e-06) triclinic box = (-9.5165481 -8.2415746 -12.319407) to (9.5165481 8.2415746 12.319407) with tilt (-3.8347337e-14 3.0520493e-13 -3.1670093e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018409 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021620942 estimated relative force accuracy = 6.5110824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.16633774 -1.3011205 -11203.678 -11203.725 -19784.224 2.7943185e-09 9.5247428e-09 0.0060691473 -30.004551 -11057.171 -11057.217 -19525.511 2.7577779e-09 9.4001903e-09 0.0059897827 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5189183 -8.2415746 -12.319407) to (9.5189183 8.2415746 12.319407) with tilt (-3.8347337e-14 3.0520493e-13 -3.1670093e-06) triclinic box = (-9.5189183 -8.2436273 -12.319407) to (9.5189183 8.2436273 12.319407) with tilt (-3.8347337e-14 3.0520493e-13 -3.1670093e-06) triclinic box = (-9.5189183 -8.2436273 -12.322475) to (9.5189183 8.2436273 12.322475) with tilt (-3.8347337e-14 3.0520493e-13 -3.1670093e-06) triclinic box = (-9.5189183 -8.2436273 -12.322475) to (9.5189183 8.2436273 12.322475) with tilt (-3.8356888e-14 3.0520493e-13 -3.1670093e-06) triclinic box = (-9.5189183 -8.2436273 -12.322475) to (9.5189183 8.2436273 12.322475) with tilt (-3.8356888e-14 3.0528095e-13 -3.1670093e-06) triclinic box = (-9.5189183 -8.2436273 -12.322475) to (9.5189183 8.2436273 12.322475) with tilt (-3.8356888e-14 3.0528095e-13 -3.1677981e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017051 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021636389 estimated relative force accuracy = 6.5157344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.17741494 -1.3009996 -11968.682 -11968.731 -20825.814 2.7915477e-09 9.6335134e-09 0.0055063793 -30.001763 -11812.17 -11812.219 -20553.48 2.7550434e-09 9.5075386e-09 0.0054343738 Loop time of 6.12e-07 on 1 procs for 0 steps with 432 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5212886 -8.2436273 -12.322475) to (9.5212886 8.2436273 12.322475) with tilt (-3.8356888e-14 3.0528095e-13 -3.1677981e-06) triclinic box = (-9.5212886 -8.24568 -12.322475) to (9.5212886 8.24568 12.322475) with tilt (-3.8356888e-14 3.0528095e-13 -3.1677981e-06) triclinic box = (-9.5212886 -8.24568 -12.325543) to (9.5212886 8.24568 12.325543) with tilt (-3.8356888e-14 3.0528095e-13 -3.1677981e-06) triclinic box = (-9.5212886 -8.24568 -12.325543) to (9.5212886 8.24568 12.325543) with tilt (-3.8366439e-14 3.0528095e-13 -3.1677981e-06) triclinic box = (-9.5212886 -8.24568 -12.325543) to (9.5212886 8.24568 12.325543) with tilt (-3.8366439e-14 3.0535696e-13 -3.1677981e-06) triclinic box = (-9.5212886 -8.24568 -12.325543) to (9.5212886 8.24568 12.325543) with tilt (-3.8366439e-14 3.0535696e-13 -3.1685869e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015692 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021651845 estimated relative force accuracy = 6.5203889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.18849355 -1.3008714 -12732.802 -12732.854 -21866.143 2.8357682e-09 9.8806157e-09 0.0055058827 -29.998808 -12566.299 -12566.35 -21580.205 2.7986857e-09 9.7514095e-09 0.0054338837 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5236588 -8.24568 -12.325543) to (9.5236588 8.24568 12.325543) with tilt (-3.8366439e-14 3.0535696e-13 -3.1685869e-06) triclinic box = (-9.5236588 -8.2477327 -12.325543) to (9.5236588 8.2477327 12.325543) with tilt (-3.8366439e-14 3.0535696e-13 -3.1685869e-06) triclinic box = (-9.5236588 -8.2477327 -12.328612) to (9.5236588 8.2477327 12.328612) with tilt (-3.8366439e-14 3.0535696e-13 -3.1685869e-06) triclinic box = (-9.5236588 -8.2477327 -12.328612) to (9.5236588 8.2477327 12.328612) with tilt (-3.837599e-14 3.0535696e-13 -3.1685869e-06) triclinic box = (-9.5236588 -8.2477327 -12.328612) to (9.5236588 8.2477327 12.328612) with tilt (-3.837599e-14 3.0543298e-13 -3.1685869e-06) triclinic box = (-9.5236588 -8.2477327 -12.328612) to (9.5236588 8.2477327 12.328612) with tilt (-3.837599e-14 3.0543298e-13 -3.1693757e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014333 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002166731 estimated relative force accuracy = 6.525046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.19957353 -1.300736 -13495.985 -13496.041 -22905.269 2.9131205e-09 1.0286619e-08 0.0057832634 -29.995684 -13319.502 -13319.557 -22605.743 2.8750264e-09 1.0152104e-08 0.0057076372 Loop time of 9.21e-07 on 1 procs for 0 steps with 432 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5260291 -8.2477327 -12.328612) to (9.5260291 8.2477327 12.328612) with tilt (-3.837599e-14 3.0543298e-13 -3.1693757e-06) triclinic box = (-9.5260291 -8.2497854 -12.328612) to (9.5260291 8.2497854 12.328612) with tilt (-3.837599e-14 3.0543298e-13 -3.1693757e-06) triclinic box = (-9.5260291 -8.2497854 -12.33168) to (9.5260291 8.2497854 12.33168) with tilt (-3.837599e-14 3.0543298e-13 -3.1693757e-06) triclinic box = (-9.5260291 -8.2497854 -12.33168) to (9.5260291 8.2497854 12.33168) with tilt (-3.8385541e-14 3.0543298e-13 -3.1693757e-06) triclinic box = (-9.5260291 -8.2497854 -12.33168) to (9.5260291 8.2497854 12.33168) with tilt (-3.8385541e-14 3.0550899e-13 -3.1693757e-06) triclinic box = (-9.5260291 -8.2497854 -12.33168) to (9.5260291 8.2497854 12.33168) with tilt (-3.8385541e-14 3.0550899e-13 -3.1701645e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012975 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021682783 estimated relative force accuracy = 6.5297057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.21065488 -1.3005934 -14258.274 -14258.332 -23943.145 2.9273371e-09 1.0300675e-08 0.0059117747 -29.992397 -14071.822 -14071.88 -23630.046 2.8890571e-09 1.0165976e-08 0.005834468 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5283993 -8.2497854 -12.33168) to (9.5283993 8.2497854 12.33168) with tilt (-3.8385541e-14 3.0550899e-13 -3.1701645e-06) triclinic box = (-9.5283993 -8.2518381 -12.33168) to (9.5283993 8.2518381 12.33168) with tilt (-3.8385541e-14 3.0550899e-13 -3.1701645e-06) triclinic box = (-9.5283993 -8.2518381 -12.334749) to (9.5283993 8.2518381 12.334749) with tilt (-3.8385541e-14 3.0550899e-13 -3.1701645e-06) triclinic box = (-9.5283993 -8.2518381 -12.334749) to (9.5283993 8.2518381 12.334749) with tilt (-3.8395092e-14 3.0550899e-13 -3.1701645e-06) triclinic box = (-9.5283993 -8.2518381 -12.334749) to (9.5283993 8.2518381 12.334749) with tilt (-3.8395092e-14 3.0558501e-13 -3.1701645e-06) triclinic box = (-9.5283993 -8.2518381 -12.334749) to (9.5283993 8.2518381 12.334749) with tilt (-3.8395092e-14 3.0558501e-13 -3.1709533e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27011616 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021698265 estimated relative force accuracy = 6.534368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 572 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0.22173758 -1.3004435 -15019.66 -15019.721 -24979.78 3.0438848e-09 1.0199176e-08 0.0058367738 -29.988939 -14823.252 -14823.313 -24653.126 3.0040808e-09 1.0065805e-08 0.0057604479 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 206.25946752892002678 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4786241 -8.2518381 -12.334749) to (9.4786241 8.2518381 12.334749) with tilt (-3.8395092e-14 3.0558501e-13 -3.1709533e-06) triclinic box = (-9.4786241 -8.2087314 -12.334749) to (9.4786241 8.2087314 12.334749) with tilt (-3.8395092e-14 3.0558501e-13 -3.1709533e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8395092e-14 3.0558501e-13 -3.1709533e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0558501e-13 -3.1709533e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0398867e-13 -3.1709533e-06) triclinic box = (-9.4786241 -8.2087314 -12.270313) to (9.4786241 8.2087314 12.270313) with tilt (-3.8194521e-14 3.0398867e-13 -3.1543886e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040162 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021374939 estimated relative force accuracy = 6.4369995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 572 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 572 0 -1.3020737 1161.0262 1161.0335 -2949.0369 2.9922323e-09 9.744815e-09 0.0059608491 -30.026534 1145.8438 1145.8509 -2910.4731 2.9531037e-09 9.6173846e-09 0.0058829007 583 0 -1.3020857 5.4847659e-05 4.6223745e-05 2.6389688e-05 -6.3605387e-11 -3.7074036e-10 -5.3585573e-05 -30.02681 5.4130431e-05 4.561929e-05 2.6044597e-05 -6.2773636e-11 -3.6589229e-10 -5.2884848e-05 Loop time of 0.103976 on 1 procs for 11 steps with 432 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30.0265341048182 -30.0268096101525 -30.0268096088133 Force two-norm initial, final = 371.05773 9.2757224e-06 Force max component initial, final = 324.19511 6.0279256e-06 Final line search alpha, max atom move = 1 6.0279256e-06 Iterations, force evaluations = 11 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050175 | 0.050175 | 0.050175 | 0.0 | 48.26 Bond | 0.011388 | 0.011388 | 0.011388 | 0.0 | 10.95 Kspace | 0.016229 | 0.016229 | 0.016229 | 0.0 | 15.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033242 | 0.00033242 | 0.00033242 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5767e-05 | 3.5767e-05 | 3.5767e-05 | 0.0 | 0.03 Other | | 0.02582 | | | 24.83 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039555 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021385622 estimated relative force accuracy = 6.4402164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 583 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 583 0.04226812 -1.3020857 0.0023731808 0.0023652375 -0.00038904472 -7.9857501e-11 -2.9738241e-10 -5.3582329e-05 -30.02681 0.0023421474 0.0023343079 -0.00038395728 -7.8813225e-11 -2.9349362e-10 -5.2881647e-05 628 0.00033535057 -1.3021013 350.54951 350.55535 -3686.326 1.0188035e-09 -6.1878766e-10 0.0049537345 -30.027169 345.96547 345.97123 -3638.1209 1.0054809e-09 -6.1069594e-10 0.0048889558 Loop time of 0.203581 on 1 procs for 45 steps with 432 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 = -30.0268095694093 -30.0271688889077 -30.0271691022958 Force two-norm initial, final = 16.531787 0.12223808 Force max component initial, final = 0.97472601 0.0077333678 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13313 | 0.13313 | 0.13313 | 0.0 | 65.39 Bond | 0.026636 | 0.026636 | 0.026636 | 0.0 | 13.08 Kspace | 0.042438 | 0.042438 | 0.042438 | 0.0 | 20.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089784 | 0.00089784 | 0.00089784 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000478 | | | 0.23 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-9.4336816 -8.2108644 -12.263836) to (9.4336816 8.2108644 12.263836) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4336816 -8.1698101 -12.263836) to (9.4336816 8.1698101 12.263836) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4336816 -8.1698101 -12.202517) to (9.4336816 8.1698101 12.202517) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4336816 -8.1698101 -12.202517) to (9.4336816 8.1698101 12.202517) with tilt (-1.1214542e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4336816 -8.1698101 -12.202517) to (9.4336816 8.1698101 12.202517) with tilt (-1.1214542e-14 4.3687817e-13 -3.0757503e-06) triclinic box = (-9.4336816 -8.1698101 -12.202517) to (9.4336816 8.1698101 12.202517) with tilt (-1.1214542e-14 4.3687817e-13 -3.0603715e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066774 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021081081 estimated relative force accuracy = 6.348505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.22033828 -1.3009283 16107.299 16107.38 17825.815 9.0743235e-10 -8.9108034e-10 0.0051553751 -30.000119 15896.669 15896.748 17592.712 8.955661e-10 -8.7942792e-10 0.0050879597 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4360519 -8.1698101 -12.202517) to (9.4360519 8.1698101 12.202517) with tilt (-1.1214542e-14 4.3687817e-13 -3.0603715e-06) triclinic box = (-9.4360519 -8.1718628 -12.202517) to (9.4360519 8.1718628 12.202517) with tilt (-1.1214542e-14 4.3687817e-13 -3.0603715e-06) triclinic box = (-9.4360519 -8.1718628 -12.205583) to (9.4360519 8.1718628 12.205583) with tilt (-1.1214542e-14 4.3687817e-13 -3.0603715e-06) triclinic box = (-9.4360519 -8.1718628 -12.205583) to (9.4360519 8.1718628 12.205583) with tilt (-1.1217359e-14 4.3687817e-13 -3.0603715e-06) triclinic box = (-9.4360519 -8.1718628 -12.205583) to (9.4360519 8.1718628 12.205583) with tilt (-1.1217359e-14 4.3698793e-13 -3.0603715e-06) triclinic box = (-9.4360519 -8.1718628 -12.205583) to (9.4360519 8.1718628 12.205583) with tilt (-1.1217359e-14 4.3698793e-13 -3.0611405e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065412 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021096227 estimated relative force accuracy = 6.3530662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.20933277 -1.3009494 15341.14 15341.217 16738.696 7.961196e-10 -8.3685246e-10 0.0053510862 -30.000606 15140.528 15140.604 16519.809 7.8570895e-10 -8.2590917e-10 0.0052811114 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4384221 -8.1718628 -12.205583) to (9.4384221 8.1718628 12.205583) with tilt (-1.1217359e-14 4.3698793e-13 -3.0611405e-06) triclinic box = (-9.4384221 -8.1739155 -12.205583) to (9.4384221 8.1739155 12.205583) with tilt (-1.1217359e-14 4.3698793e-13 -3.0611405e-06) triclinic box = (-9.4384221 -8.1739155 -12.208649) to (9.4384221 8.1739155 12.208649) with tilt (-1.1217359e-14 4.3698793e-13 -3.0611405e-06) triclinic box = (-9.4384221 -8.1739155 -12.208649) to (9.4384221 8.1739155 12.208649) with tilt (-1.1220177e-14 4.3698793e-13 -3.0611405e-06) triclinic box = (-9.4384221 -8.1739155 -12.208649) to (9.4384221 8.1739155 12.208649) with tilt (-1.1220177e-14 4.370977e-13 -3.0611405e-06) triclinic box = (-9.4384221 -8.1739155 -12.208649) to (9.4384221 8.1739155 12.208649) with tilt (-1.1220177e-14 4.370977e-13 -3.0619094e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706405 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021111382 estimated relative force accuracy = 6.3576301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.19831441 -1.3010755 14543.52 14543.591 15651.885 6.92265e-10 -1.0734866e-09 0.0053826011 -30.003513 14353.339 14353.408 15447.21 6.8321243e-10 -1.0594489e-09 0.0053122143 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4407924 -8.1739155 -12.208649) to (9.4407924 8.1739155 12.208649) with tilt (-1.1220177e-14 4.370977e-13 -3.0619094e-06) triclinic box = (-9.4407924 -8.1759682 -12.208649) to (9.4407924 8.1759682 12.208649) with tilt (-1.1220177e-14 4.370977e-13 -3.0619094e-06) triclinic box = (-9.4407924 -8.1759682 -12.211715) to (9.4407924 8.1759682 12.211715) with tilt (-1.1220177e-14 4.370977e-13 -3.0619094e-06) triclinic box = (-9.4407924 -8.1759682 -12.211715) to (9.4407924 8.1759682 12.211715) with tilt (-1.1222995e-14 4.370977e-13 -3.0619094e-06) triclinic box = (-9.4407924 -8.1759682 -12.211715) to (9.4407924 8.1759682 12.211715) with tilt (-1.1222995e-14 4.3720747e-13 -3.0619094e-06) triclinic box = (-9.4407924 -8.1759682 -12.211715) to (9.4407924 8.1759682 12.211715) with tilt (-1.1222995e-14 4.3720747e-13 -3.0626783e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062689 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021126546 estimated relative force accuracy = 6.3621965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.18729444 -1.301194 13746.866 13746.935 14566.417 6.0400102e-10 -1.3516011e-09 0.0050588441 -30.006248 13567.102 13567.17 14375.935 5.9610266e-10 -1.3339265e-09 0.004992691 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4431627 -8.1759682 -12.211715) to (9.4431627 8.1759682 12.211715) with tilt (-1.1222995e-14 4.3720747e-13 -3.0626783e-06) triclinic box = (-9.4431627 -8.178021 -12.211715) to (9.4431627 8.178021 12.211715) with tilt (-1.1222995e-14 4.3720747e-13 -3.0626783e-06) triclinic box = (-9.4431627 -8.178021 -12.214781) to (9.4431627 8.178021 12.214781) with tilt (-1.1222995e-14 4.3720747e-13 -3.0626783e-06) triclinic box = (-9.4431627 -8.178021 -12.214781) to (9.4431627 8.178021 12.214781) with tilt (-1.1225813e-14 4.3720747e-13 -3.0626783e-06) triclinic box = (-9.4431627 -8.178021 -12.214781) to (9.4431627 8.178021 12.214781) with tilt (-1.1225813e-14 4.3731724e-13 -3.0626783e-06) triclinic box = (-9.4431627 -8.178021 -12.214781) to (9.4431627 8.178021 12.214781) with tilt (-1.1225813e-14 4.3731724e-13 -3.0634473e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061327 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021141718 estimated relative force accuracy = 6.3667655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.17627281 -1.3013055 12951.179 12951.243 13482.271 5.1237211e-10 -1.4925657e-09 0.0050718436 -30.008817 12781.82 12781.884 13305.967 5.0567195e-10 -1.4730478e-09 0.0050055204 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.445533 -8.178021 -12.214781) to (9.445533 8.178021 12.214781) with tilt (-1.1225813e-14 4.3731724e-13 -3.0634473e-06) triclinic box = (-9.445533 -8.1800737 -12.214781) to (9.445533 8.1800737 12.214781) with tilt (-1.1225813e-14 4.3731724e-13 -3.0634473e-06) triclinic box = (-9.445533 -8.1800737 -12.217847) to (9.445533 8.1800737 12.217847) with tilt (-1.1225813e-14 4.3731724e-13 -3.0634473e-06) triclinic box = (-9.445533 -8.1800737 -12.217847) to (9.445533 8.1800737 12.217847) with tilt (-1.122863e-14 4.3731724e-13 -3.0634473e-06) triclinic box = (-9.445533 -8.1800737 -12.217847) to (9.445533 8.1800737 12.217847) with tilt (-1.122863e-14 4.3742701e-13 -3.0634473e-06) triclinic box = (-9.445533 -8.1800737 -12.217847) to (9.445533 8.1800737 12.217847) with tilt (-1.122863e-14 4.3742701e-13 -3.0642162e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059966 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021156898 estimated relative force accuracy = 6.371337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.16524969 -1.3014096 12156.479 12156.54 12399.413 4.5393426e-10 -1.8928834e-09 0.0049492002 -30.01122 11997.512 11997.572 12237.269 4.4799829e-10 -1.8681307e-09 0.0048844808 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4479032 -8.1800737 -12.217847) to (9.4479032 8.1800737 12.217847) with tilt (-1.122863e-14 4.3742701e-13 -3.0642162e-06) triclinic box = (-9.4479032 -8.1821264 -12.217847) to (9.4479032 8.1821264 12.217847) with tilt (-1.122863e-14 4.3742701e-13 -3.0642162e-06) triclinic box = (-9.4479032 -8.1821264 -12.220913) to (9.4479032 8.1821264 12.220913) with tilt (-1.122863e-14 4.3742701e-13 -3.0642162e-06) triclinic box = (-9.4479032 -8.1821264 -12.220913) to (9.4479032 8.1821264 12.220913) with tilt (-1.1231448e-14 4.3742701e-13 -3.0642162e-06) triclinic box = (-9.4479032 -8.1821264 -12.220913) to (9.4479032 8.1821264 12.220913) with tilt (-1.1231448e-14 4.3753678e-13 -3.0642162e-06) triclinic box = (-9.4479032 -8.1821264 -12.220913) to (9.4479032 8.1821264 12.220913) with tilt (-1.1231448e-14 4.3753678e-13 -3.0649852e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058605 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021172087 estimated relative force accuracy = 6.375911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.15422492 -1.3015065 11362.729 11362.785 11317.926 3.3980029e-10 -2.6688207e-09 0.0053019746 -30.013454 11214.141 11214.197 11169.925 3.3535681e-10 -2.6339212e-09 0.0052326421 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4502735 -8.1821264 -12.220913) to (9.4502735 8.1821264 12.220913) with tilt (-1.1231448e-14 4.3753678e-13 -3.0649852e-06) triclinic box = (-9.4502735 -8.1841791 -12.220913) to (9.4502735 8.1841791 12.220913) with tilt (-1.1231448e-14 4.3753678e-13 -3.0649852e-06) triclinic box = (-9.4502735 -8.1841791 -12.223979) to (9.4502735 8.1841791 12.223979) with tilt (-1.1231448e-14 4.3753678e-13 -3.0649852e-06) triclinic box = (-9.4502735 -8.1841791 -12.223979) to (9.4502735 8.1841791 12.223979) with tilt (-1.1234266e-14 4.3753678e-13 -3.0649852e-06) triclinic box = (-9.4502735 -8.1841791 -12.223979) to (9.4502735 8.1841791 12.223979) with tilt (-1.1234266e-14 4.3764654e-13 -3.0649852e-06) triclinic box = (-9.4502735 -8.1841791 -12.223979) to (9.4502735 8.1841791 12.223979) with tilt (-1.1234266e-14 4.3764654e-13 -3.0657541e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057243 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021187284 estimated relative force accuracy = 6.3804877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.1431985 -1.3015962 10569.933 10569.987 10237.724 2.654503e-10 -2.9428549e-09 0.0048219487 -30.015521 10431.713 10431.766 10103.848 2.6197907e-10 -2.9043719e-09 0.0047588934 Loop time of 8.91e-07 on 1 procs for 0 steps with 432 atoms 112.2% 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 | | 8.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4526438 -8.1841791 -12.223979) to (9.4526438 8.1841791 12.223979) with tilt (-1.1234266e-14 4.3764654e-13 -3.0657541e-06) triclinic box = (-9.4526438 -8.1862318 -12.223979) to (9.4526438 8.1862318 12.223979) with tilt (-1.1234266e-14 4.3764654e-13 -3.0657541e-06) triclinic box = (-9.4526438 -8.1862318 -12.227045) to (9.4526438 8.1862318 12.227045) with tilt (-1.1234266e-14 4.3764654e-13 -3.0657541e-06) triclinic box = (-9.4526438 -8.1862318 -12.227045) to (9.4526438 8.1862318 12.227045) with tilt (-1.1237083e-14 4.3764654e-13 -3.0657541e-06) triclinic box = (-9.4526438 -8.1862318 -12.227045) to (9.4526438 8.1862318 12.227045) with tilt (-1.1237083e-14 4.3775631e-13 -3.0657541e-06) triclinic box = (-9.4526438 -8.1862318 -12.227045) to (9.4526438 8.1862318 12.227045) with tilt (-1.1237083e-14 4.3775631e-13 -3.066523e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055882 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002120249 estimated relative force accuracy = 6.3850668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.13217055 -1.3016785 9778.1266 9778.1764 9158.82 1.4271474e-10 -3.1620663e-09 0.0051244712 -30.01742 9650.2606 9650.3098 9039.0525 1.408485e-10 -3.1207168e-09 0.0050574598 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.455014 -8.1862318 -12.227045) to (9.455014 8.1862318 12.227045) with tilt (-1.1237083e-14 4.3775631e-13 -3.066523e-06) triclinic box = (-9.455014 -8.1882845 -12.227045) to (9.455014 8.1882845 12.227045) with tilt (-1.1237083e-14 4.3775631e-13 -3.066523e-06) triclinic box = (-9.455014 -8.1882845 -12.23011) to (9.455014 8.1882845 12.23011) with tilt (-1.1237083e-14 4.3775631e-13 -3.066523e-06) triclinic box = (-9.455014 -8.1882845 -12.23011) to (9.455014 8.1882845 12.23011) with tilt (-1.1239901e-14 4.3775631e-13 -3.066523e-06) triclinic box = (-9.455014 -8.1882845 -12.23011) to (9.455014 8.1882845 12.23011) with tilt (-1.1239901e-14 4.3786608e-13 -3.066523e-06) triclinic box = (-9.455014 -8.1882845 -12.23011) to (9.455014 8.1882845 12.23011) with tilt (-1.1239901e-14 4.3786608e-13 -3.067292e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054521 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021217704 estimated relative force accuracy = 6.3896486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.12114103 -1.3017537 8987.2564 8987.3006 8081.2583 1.0774486e-10 -3.5489491e-09 0.0049752121 -30.019154 8869.7325 8869.7761 7975.5818 1.0633591e-10 -3.5025404e-09 0.0049101526 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4573843 -8.1882845 -12.23011) to (9.4573843 8.1882845 12.23011) with tilt (-1.1239901e-14 4.3786608e-13 -3.067292e-06) triclinic box = (-9.4573843 -8.1903373 -12.23011) to (9.4573843 8.1903373 12.23011) with tilt (-1.1239901e-14 4.3786608e-13 -3.067292e-06) triclinic box = (-9.4573843 -8.1903373 -12.233176) to (9.4573843 8.1903373 12.233176) with tilt (-1.1239901e-14 4.3786608e-13 -3.067292e-06) triclinic box = (-9.4573843 -8.1903373 -12.233176) to (9.4573843 8.1903373 12.233176) with tilt (-1.1242719e-14 4.3786608e-13 -3.067292e-06) triclinic box = (-9.4573843 -8.1903373 -12.233176) to (9.4573843 8.1903373 12.233176) with tilt (-1.1242719e-14 4.3797585e-13 -3.067292e-06) triclinic box = (-9.4573843 -8.1903373 -12.233176) to (9.4573843 8.1903373 12.233176) with tilt (-1.1242719e-14 4.3797585e-13 -3.0680609e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705316 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021232927 estimated relative force accuracy = 6.3942329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.11010991 -1.3018215 8197.337 8197.3793 7005.0086 6.2240997e-11 -3.7946788e-09 0.0048854803 -30.020718 8090.1426 8090.1844 6913.406 6.1427089e-11 -3.7450568e-09 0.0048215942 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4597546 -8.1903373 -12.233176) to (9.4597546 8.1903373 12.233176) with tilt (-1.1242719e-14 4.3797585e-13 -3.0680609e-06) triclinic box = (-9.4597546 -8.19239 -12.233176) to (9.4597546 8.19239 12.233176) with tilt (-1.1242719e-14 4.3797585e-13 -3.0680609e-06) triclinic box = (-9.4597546 -8.19239 -12.236242) to (9.4597546 8.19239 12.236242) with tilt (-1.1242719e-14 4.3797585e-13 -3.0680609e-06) triclinic box = (-9.4597546 -8.19239 -12.236242) to (9.4597546 8.19239 12.236242) with tilt (-1.1245537e-14 4.3797585e-13 -3.0680609e-06) triclinic box = (-9.4597546 -8.19239 -12.236242) to (9.4597546 8.19239 12.236242) with tilt (-1.1245537e-14 4.3808562e-13 -3.0680609e-06) triclinic box = (-9.4597546 -8.19239 -12.236242) to (9.4597546 8.19239 12.236242) with tilt (-1.1245537e-14 4.3808562e-13 -3.0688298e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051799 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021248158 estimated relative force accuracy = 6.3988197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.099077242 -1.3018821 7408.4127 7408.4499 5930.0099 -3.4503895e-11 -4.3850088e-09 0.004781887 -30.022114 7311.5349 7311.5715 5852.4647 -3.4052697e-11 -4.3276672e-09 0.0047193556 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4621249 -8.19239 -12.236242) to (9.4621249 8.19239 12.236242) with tilt (-1.1245537e-14 4.3808562e-13 -3.0688298e-06) triclinic box = (-9.4621249 -8.1944427 -12.236242) to (9.4621249 8.1944427 12.236242) with tilt (-1.1245537e-14 4.3808562e-13 -3.0688298e-06) triclinic box = (-9.4621249 -8.1944427 -12.239308) to (9.4621249 8.1944427 12.239308) with tilt (-1.1245537e-14 4.3808562e-13 -3.0688298e-06) triclinic box = (-9.4621249 -8.1944427 -12.239308) to (9.4621249 8.1944427 12.239308) with tilt (-1.1248354e-14 4.3808562e-13 -3.0688298e-06) triclinic box = (-9.4621249 -8.1944427 -12.239308) to (9.4621249 8.1944427 12.239308) with tilt (-1.1248354e-14 4.3819539e-13 -3.0688298e-06) triclinic box = (-9.4621249 -8.1944427 -12.239308) to (9.4621249 8.1944427 12.239308) with tilt (-1.1248354e-14 4.3819539e-13 -3.0695988e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050438 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021263398 estimated relative force accuracy = 6.4034091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.088042925 -1.3019355 6620.3925 6620.4283 4856.3791 -2.3255314e-10 -4.6616068e-09 0.0049306515 -30.023347 6533.8194 6533.8547 4792.8735 -2.2951211e-10 -4.6006482e-09 0.0048661747 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4644951 -8.1944427 -12.239308) to (9.4644951 8.1944427 12.239308) with tilt (-1.1248354e-14 4.3819539e-13 -3.0695988e-06) triclinic box = (-9.4644951 -8.1964954 -12.239308) to (9.4644951 8.1964954 12.239308) with tilt (-1.1248354e-14 4.3819539e-13 -3.0695988e-06) triclinic box = (-9.4644951 -8.1964954 -12.242374) to (9.4644951 8.1964954 12.242374) with tilt (-1.1248354e-14 4.3819539e-13 -3.0695988e-06) triclinic box = (-9.4644951 -8.1964954 -12.242374) to (9.4644951 8.1964954 12.242374) with tilt (-1.1251172e-14 4.3819539e-13 -3.0695988e-06) triclinic box = (-9.4644951 -8.1964954 -12.242374) to (9.4644951 8.1964954 12.242374) with tilt (-1.1251172e-14 4.3830515e-13 -3.0695988e-06) triclinic box = (-9.4644951 -8.1964954 -12.242374) to (9.4644951 8.1964954 12.242374) with tilt (-1.1251172e-14 4.3830515e-13 -3.0703677e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049078 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021278646 estimated relative force accuracy = 6.4080011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.077007263 -1.3019815 5833.3665 5833.3977 3784.0244 -4.0988394e-10 -4.5912352e-09 0.0048842826 -30.024406 5757.0851 5757.1159 3734.5417 -4.0452399e-10 -4.5311969e-09 0.0048204122 Loop time of 9.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4668654 -8.1964954 -12.242374) to (9.4668654 8.1964954 12.242374) with tilt (-1.1251172e-14 4.3830515e-13 -3.0703677e-06) triclinic box = (-9.4668654 -8.1985481 -12.242374) to (9.4668654 8.1985481 12.242374) with tilt (-1.1251172e-14 4.3830515e-13 -3.0703677e-06) triclinic box = (-9.4668654 -8.1985481 -12.24544) to (9.4668654 8.1985481 12.24544) with tilt (-1.1251172e-14 4.3830515e-13 -3.0703677e-06) triclinic box = (-9.4668654 -8.1985481 -12.24544) to (9.4668654 8.1985481 12.24544) with tilt (-1.125399e-14 4.3830515e-13 -3.0703677e-06) triclinic box = (-9.4668654 -8.1985481 -12.24544) to (9.4668654 8.1985481 12.24544) with tilt (-1.125399e-14 4.3841492e-13 -3.0703677e-06) triclinic box = (-9.4668654 -8.1985481 -12.24544) to (9.4668654 8.1985481 12.24544) with tilt (-1.125399e-14 4.3841492e-13 -3.0711367e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047717 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021293903 estimated relative force accuracy = 6.4125956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.06596984 -1.3020205 5047.2625 5047.2888 2712.9425 -4.5965789e-10 -5.193771e-09 0.0049507161 -30.025305 4981.2608 4981.2867 2677.466 -4.5364707e-10 -5.1258535e-09 0.0048859769 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4692357 -8.1985481 -12.24544) to (9.4692357 8.1985481 12.24544) with tilt (-1.125399e-14 4.3841492e-13 -3.0711367e-06) triclinic box = (-9.4692357 -8.2006008 -12.24544) to (9.4692357 8.2006008 12.24544) with tilt (-1.125399e-14 4.3841492e-13 -3.0711367e-06) triclinic box = (-9.4692357 -8.2006008 -12.248506) to (9.4692357 8.2006008 12.248506) with tilt (-1.125399e-14 4.3841492e-13 -3.0711367e-06) triclinic box = (-9.4692357 -8.2006008 -12.248506) to (9.4692357 8.2006008 12.248506) with tilt (-1.1256808e-14 4.3841492e-13 -3.0711367e-06) triclinic box = (-9.4692357 -8.2006008 -12.248506) to (9.4692357 8.2006008 12.248506) with tilt (-1.1256808e-14 4.3852469e-13 -3.0711367e-06) triclinic box = (-9.4692357 -8.2006008 -12.248506) to (9.4692357 8.2006008 12.248506) with tilt (-1.1256808e-14 4.3852469e-13 -3.0719056e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046356 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021309168 estimated relative force accuracy = 6.4171926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.054930936 -1.302052 4262.1238 4262.1482 1643.1799 -5.7187219e-10 -5.9409342e-09 0.0048538184 -30.026032 4206.3892 4206.4133 1621.6924 -5.6439397e-10 -5.8632462e-09 0.0047903463 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4716059 -8.2006008 -12.248506) to (9.4716059 8.2006008 12.248506) with tilt (-1.1256808e-14 4.3852469e-13 -3.0719056e-06) triclinic box = (-9.4716059 -8.2026536 -12.248506) to (9.4716059 8.2026536 12.248506) with tilt (-1.1256808e-14 4.3852469e-13 -3.0719056e-06) triclinic box = (-9.4716059 -8.2026536 -12.251572) to (9.4716059 8.2026536 12.251572) with tilt (-1.1256808e-14 4.3852469e-13 -3.0719056e-06) triclinic box = (-9.4716059 -8.2026536 -12.251572) to (9.4716059 8.2026536 12.251572) with tilt (-1.1259625e-14 4.3852469e-13 -3.0719056e-06) triclinic box = (-9.4716059 -8.2026536 -12.251572) to (9.4716059 8.2026536 12.251572) with tilt (-1.1259625e-14 4.3863446e-13 -3.0719056e-06) triclinic box = (-9.4716059 -8.2026536 -12.251572) to (9.4716059 8.2026536 12.251572) with tilt (-1.1259625e-14 4.3863446e-13 -3.0726745e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044996 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021324442 estimated relative force accuracy = 6.4217923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.043890567 -1.3020763 3477.9311 3477.9506 574.7257 -7.2067256e-10 -6.8451923e-09 0.0048491562 -30.026593 3432.4512 3432.4703 567.21016 -7.1124852e-10 -6.7556795e-09 0.0047857451 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4739762 -8.2026536 -12.251572) to (9.4739762 8.2026536 12.251572) with tilt (-1.1259625e-14 4.3863446e-13 -3.0726745e-06) triclinic box = (-9.4739762 -8.2047063 -12.251572) to (9.4739762 8.2047063 12.251572) with tilt (-1.1259625e-14 4.3863446e-13 -3.0726745e-06) triclinic box = (-9.4739762 -8.2047063 -12.254638) to (9.4739762 8.2047063 12.254638) with tilt (-1.1259625e-14 4.3863446e-13 -3.0726745e-06) triclinic box = (-9.4739762 -8.2047063 -12.254638) to (9.4739762 8.2047063 12.254638) with tilt (-1.1262443e-14 4.3863446e-13 -3.0726745e-06) triclinic box = (-9.4739762 -8.2047063 -12.254638) to (9.4739762 8.2047063 12.254638) with tilt (-1.1262443e-14 4.3874423e-13 -3.0726745e-06) triclinic box = (-9.4739762 -8.2047063 -12.254638) to (9.4739762 8.2047063 12.254638) with tilt (-1.1262443e-14 4.3874423e-13 -3.0734435e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043635 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021339724 estimated relative force accuracy = 6.4263945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.032848701 -1.3020935 2694.6673 2694.6838 -492.488 -7.3319496e-10 -6.1805839e-09 0.0050548617 -30.02699 2659.4299 2659.4461 -486.04786 -7.2360717e-10 -6.0997621e-09 0.0049887606 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4763465 -8.2047063 -12.254638) to (9.4763465 8.2047063 12.254638) with tilt (-1.1262443e-14 4.3874423e-13 -3.0734435e-06) triclinic box = (-9.4763465 -8.206759 -12.254638) to (9.4763465 8.206759 12.254638) with tilt (-1.1262443e-14 4.3874423e-13 -3.0734435e-06) triclinic box = (-9.4763465 -8.206759 -12.257704) to (9.4763465 8.206759 12.257704) with tilt (-1.1262443e-14 4.3874423e-13 -3.0734435e-06) triclinic box = (-9.4763465 -8.206759 -12.257704) to (9.4763465 8.206759 12.257704) with tilt (-1.1265261e-14 4.3874423e-13 -3.0734435e-06) triclinic box = (-9.4763465 -8.206759 -12.257704) to (9.4763465 8.206759 12.257704) with tilt (-1.1265261e-14 4.38854e-13 -3.0734435e-06) triclinic box = (-9.4763465 -8.206759 -12.257704) to (9.4763465 8.206759 12.257704) with tilt (-1.1265261e-14 4.38854e-13 -3.0742124e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042275 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021355015 estimated relative force accuracy = 6.4309992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.02180516 -1.3021032 1912.3687 1912.3809 -1558.3715 -8.2746338e-10 -5.5048517e-09 0.0048273131 -30.027213 1887.3611 1887.3732 -1537.9931 -8.1664286e-10 -5.4328662e-09 0.0047641876 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4787168 -8.206759 -12.257704) to (9.4787168 8.206759 12.257704) with tilt (-1.1265261e-14 4.38854e-13 -3.0742124e-06) triclinic box = (-9.4787168 -8.2088117 -12.257704) to (9.4787168 8.2088117 12.257704) with tilt (-1.1265261e-14 4.38854e-13 -3.0742124e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1265261e-14 4.38854e-13 -3.0742124e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1268078e-14 4.38854e-13 -3.0742124e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1268078e-14 4.3896376e-13 -3.0742124e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1268078e-14 4.3896376e-13 -3.0749813e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040915 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021370314 estimated relative force accuracy = 6.4356065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.010760156 -1.3021059 1130.9733 1130.982 -2622.9906 -8.8413668e-10 -5.1944549e-09 0.0049311788 -30.027275 1116.1839 1116.1925 -2588.6905 -8.7257506e-10 -5.1265284e-09 0.0048666951 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.481087 -8.2088117 -12.26077) to (9.481087 8.2088117 12.26077) with tilt (-1.1268078e-14 4.3896376e-13 -3.0749813e-06) triclinic box = (-9.481087 -8.2108644 -12.26077) to (9.481087 8.2108644 12.26077) with tilt (-1.1268078e-14 4.3896376e-13 -3.0749813e-06) triclinic box = (-9.481087 -8.2108644 -12.263836) to (9.481087 8.2108644 12.263836) with tilt (-1.1268078e-14 4.3896376e-13 -3.0749813e-06) triclinic box = (-9.481087 -8.2108644 -12.263836) to (9.481087 8.2108644 12.263836) with tilt (-1.1270896e-14 4.3896376e-13 -3.0749813e-06) triclinic box = (-9.481087 -8.2108644 -12.263836) to (9.481087 8.2108644 12.263836) with tilt (-1.1270896e-14 4.3907353e-13 -3.0749813e-06) triclinic box = (-9.481087 -8.2108644 -12.263836) to (9.481087 8.2108644 12.263836) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039555 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021385622 estimated relative force accuracy = 6.4402164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.00033535057 -1.3021013 350.54951 350.55535 -3686.326 -9.3206806e-10 -5.1228346e-09 0.0049537572 -30.027169 345.96547 345.97123 -3638.1209 -9.1987965e-10 -5.0558446e-09 0.0048889782 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4834573 -8.2108644 -12.263836) to (9.4834573 8.2108644 12.263836) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4834573 -8.2129171 -12.263836) to (9.4834573 8.2129171 12.263836) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4834573 -8.2129171 -12.266902) to (9.4834573 8.2129171 12.266902) with tilt (-1.1270896e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4834573 -8.2129171 -12.266902) to (9.4834573 8.2129171 12.266902) with tilt (-1.1273714e-14 4.3907353e-13 -3.0757503e-06) triclinic box = (-9.4834573 -8.2129171 -12.266902) to (9.4834573 8.2129171 12.266902) with tilt (-1.1273714e-14 4.391833e-13 -3.0757503e-06) triclinic box = (-9.4834573 -8.2129171 -12.266902) to (9.4834573 8.2129171 12.266902) with tilt (-1.1273714e-14 4.391833e-13 -3.0765192e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038195 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021400938 estimated relative force accuracy = 6.4448289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.011383011 -1.3020893 -428.93913 -428.93679 -4748.3791 -9.4503301e-10 -5.3959113e-09 0.0045089924 -30.026894 -423.33001 -423.3277 -4686.2859 -9.3267506e-10 -5.3253504e-09 0.0044500295 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4858276 -8.2129171 -12.266902) to (9.4858276 8.2129171 12.266902) with tilt (-1.1273714e-14 4.391833e-13 -3.0765192e-06) triclinic box = (-9.4858276 -8.2149698 -12.266902) to (9.4858276 8.2149698 12.266902) with tilt (-1.1273714e-14 4.391833e-13 -3.0765192e-06) triclinic box = (-9.4858276 -8.2149698 -12.269968) to (9.4858276 8.2149698 12.269968) with tilt (-1.1273714e-14 4.391833e-13 -3.0765192e-06) triclinic box = (-9.4858276 -8.2149698 -12.269968) to (9.4858276 8.2149698 12.269968) with tilt (-1.1276532e-14 4.391833e-13 -3.0765192e-06) triclinic box = (-9.4858276 -8.2149698 -12.269968) to (9.4858276 8.2149698 12.269968) with tilt (-1.1276532e-14 4.3929307e-13 -3.0765192e-06) triclinic box = (-9.4858276 -8.2149698 -12.269968) to (9.4858276 8.2149698 12.269968) with tilt (-1.1276532e-14 4.3929307e-13 -3.0772882e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036835 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021416263 estimated relative force accuracy = 6.4494439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.022432234 -1.3020704 -1207.5367 -1207.5378 -5809.1481 -8.9320514e-10 -5.6366616e-09 0.0045553096 -30.026456 -1191.746 -1191.7471 -5733.1835 -8.8152494e-10 -5.5629525e-09 0.004495741 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4881978 -8.2149698 -12.269968) to (9.4881978 8.2149698 12.269968) with tilt (-1.1276532e-14 4.3929307e-13 -3.0772882e-06) triclinic box = (-9.4881978 -8.2170226 -12.269968) to (9.4881978 8.2170226 12.269968) with tilt (-1.1276532e-14 4.3929307e-13 -3.0772882e-06) triclinic box = (-9.4881978 -8.2170226 -12.273034) to (9.4881978 8.2170226 12.273034) with tilt (-1.1276532e-14 4.3929307e-13 -3.0772882e-06) triclinic box = (-9.4881978 -8.2170226 -12.273034) to (9.4881978 8.2170226 12.273034) with tilt (-1.1279349e-14 4.3929307e-13 -3.0772882e-06) triclinic box = (-9.4881978 -8.2170226 -12.273034) to (9.4881978 8.2170226 12.273034) with tilt (-1.1279349e-14 4.3940284e-13 -3.0772882e-06) triclinic box = (-9.4881978 -8.2170226 -12.273034) to (9.4881978 8.2170226 12.273034) with tilt (-1.1279349e-14 4.3940284e-13 -3.0780571e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035475 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021431596 estimated relative force accuracy = 6.4540614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.033482775 -1.302044 -1985.141 -1985.1467 -6868.6751 -9.1998948e-10 -5.9796513e-09 0.0046922864 -30.025847 -1959.1818 -1959.1874 -6778.8553 -9.0795903e-10 -5.901457e-09 0.0046309266 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4905681 -8.2170226 -12.273034) to (9.4905681 8.2170226 12.273034) with tilt (-1.1279349e-14 4.3940284e-13 -3.0780571e-06) triclinic box = (-9.4905681 -8.2190753 -12.273034) to (9.4905681 8.2190753 12.273034) with tilt (-1.1279349e-14 4.3940284e-13 -3.0780571e-06) triclinic box = (-9.4905681 -8.2190753 -12.2761) to (9.4905681 8.2190753 12.2761) with tilt (-1.1279349e-14 4.3940284e-13 -3.0780571e-06) triclinic box = (-9.4905681 -8.2190753 -12.2761) to (9.4905681 8.2190753 12.2761) with tilt (-1.1282167e-14 4.3940284e-13 -3.0780571e-06) triclinic box = (-9.4905681 -8.2190753 -12.2761) to (9.4905681 8.2190753 12.2761) with tilt (-1.1282167e-14 4.3951261e-13 -3.0780571e-06) triclinic box = (-9.4905681 -8.2190753 -12.2761) to (9.4905681 8.2190753 12.2761) with tilt (-1.1282167e-14 4.3951261e-13 -3.078826e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034115 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021446938 estimated relative force accuracy = 6.4586815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.044534943 -1.3020104 -2761.837 -2761.8462 -7926.8799 -1.0145481e-09 -6.2681366e-09 0.0048161571 -30.025072 -2725.7212 -2725.7302 -7823.2222 -1.0012812e-09 -6.1861698e-09 0.0047531775 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4929384 -8.2190753 -12.2761) to (9.4929384 8.2190753 12.2761) with tilt (-1.1282167e-14 4.3951261e-13 -3.078826e-06) triclinic box = (-9.4929384 -8.221128 -12.2761) to (9.4929384 8.221128 12.2761) with tilt (-1.1282167e-14 4.3951261e-13 -3.078826e-06) triclinic box = (-9.4929384 -8.221128 -12.279166) to (9.4929384 8.221128 12.279166) with tilt (-1.1282167e-14 4.3951261e-13 -3.078826e-06) triclinic box = (-9.4929384 -8.221128 -12.279166) to (9.4929384 8.221128 12.279166) with tilt (-1.1284985e-14 4.3951261e-13 -3.078826e-06) triclinic box = (-9.4929384 -8.221128 -12.279166) to (9.4929384 8.221128 12.279166) with tilt (-1.1284985e-14 4.3962238e-13 -3.078826e-06) triclinic box = (-9.4929384 -8.221128 -12.279166) to (9.4929384 8.221128 12.279166) with tilt (-1.1284985e-14 4.3962238e-13 -3.079595e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032755 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021462288 estimated relative force accuracy = 6.4633042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.055588567 -1.3019696 -3537.6344 -3537.6471 -8983.8569 -1.134019e-09 -6.3511398e-09 0.0047695462 -30.024133 -3491.3737 -3491.3863 -8866.3774 -1.1191897e-09 -6.2680876e-09 0.0047071762 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4953087 -8.221128 -12.279166) to (9.4953087 8.221128 12.279166) with tilt (-1.1284985e-14 4.3962238e-13 -3.079595e-06) triclinic box = (-9.4953087 -8.2231807 -12.279166) to (9.4953087 8.2231807 12.279166) with tilt (-1.1284985e-14 4.3962238e-13 -3.079595e-06) triclinic box = (-9.4953087 -8.2231807 -12.282232) to (9.4953087 8.2231807 12.282232) with tilt (-1.1284985e-14 4.3962238e-13 -3.079595e-06) triclinic box = (-9.4953087 -8.2231807 -12.282232) to (9.4953087 8.2231807 12.282232) with tilt (-1.1287803e-14 4.3962238e-13 -3.079595e-06) triclinic box = (-9.4953087 -8.2231807 -12.282232) to (9.4953087 8.2231807 12.282232) with tilt (-1.1287803e-14 4.3973214e-13 -3.079595e-06) triclinic box = (-9.4953087 -8.2231807 -12.282232) to (9.4953087 8.2231807 12.282232) with tilt (-1.1287803e-14 4.3973214e-13 -3.0803639e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031396 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021477647 estimated relative force accuracy = 6.4679295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.06664369 -1.3019216 -4312.4847 -4312.4998 -10039.56 -1.3011978e-09 -6.3087295e-09 0.0049275772 -30.023026 -4256.0915 -4256.1064 -9908.2749 -1.2841824e-09 -6.2262319e-09 0.0048631406 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4976789 -8.2231807 -12.282232) to (9.4976789 8.2231807 12.282232) with tilt (-1.1287803e-14 4.3973214e-13 -3.0803639e-06) triclinic box = (-9.4976789 -8.2252334 -12.282232) to (9.4976789 8.2252334 12.282232) with tilt (-1.1287803e-14 4.3973214e-13 -3.0803639e-06) triclinic box = (-9.4976789 -8.2252334 -12.285298) to (9.4976789 8.2252334 12.285298) with tilt (-1.1287803e-14 4.3973214e-13 -3.0803639e-06) triclinic box = (-9.4976789 -8.2252334 -12.285298) to (9.4976789 8.2252334 12.285298) with tilt (-1.129062e-14 4.3973214e-13 -3.0803639e-06) triclinic box = (-9.4976789 -8.2252334 -12.285298) to (9.4976789 8.2252334 12.285298) with tilt (-1.129062e-14 4.3984191e-13 -3.0803639e-06) triclinic box = (-9.4976789 -8.2252334 -12.285298) to (9.4976789 8.2252334 12.285298) with tilt (-1.129062e-14 4.3984191e-13 -3.0811328e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030036 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021493014 estimated relative force accuracy = 6.4725573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.077700246 -1.3018663 -5086.3842 -5086.4025 -11093.985 -1.3902793e-09 -5.9570434e-09 0.0046304815 -30.021751 -5019.8709 -5019.889 -10948.912 -1.372099e-09 -5.8791447e-09 0.00456993 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5000492 -8.2252334 -12.285298) to (9.5000492 8.2252334 12.285298) with tilt (-1.129062e-14 4.3984191e-13 -3.0811328e-06) triclinic box = (-9.5000492 -8.2272861 -12.285298) to (9.5000492 8.2272861 12.285298) with tilt (-1.129062e-14 4.3984191e-13 -3.0811328e-06) triclinic box = (-9.5000492 -8.2272861 -12.288364) to (9.5000492 8.2272861 12.288364) with tilt (-1.129062e-14 4.3984191e-13 -3.0811328e-06) triclinic box = (-9.5000492 -8.2272861 -12.288364) to (9.5000492 8.2272861 12.288364) with tilt (-1.1293438e-14 4.3984191e-13 -3.0811328e-06) triclinic box = (-9.5000492 -8.2272861 -12.288364) to (9.5000492 8.2272861 12.288364) with tilt (-1.1293438e-14 4.3995168e-13 -3.0811328e-06) triclinic box = (-9.5000492 -8.2272861 -12.288364) to (9.5000492 8.2272861 12.288364) with tilt (-1.1293438e-14 4.3995168e-13 -3.0819018e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028677 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002150839 estimated relative force accuracy = 6.4771876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.08875824 -1.3018038 -5859.3831 -5859.4059 -12147.144 -1.4643752e-09 -5.2553359e-09 0.0045267638 -30.020309 -5782.7615 -5782.784 -11988.299 -1.4452259e-09 -5.1866133e-09 0.0044675685 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5024195 -8.2272861 -12.288364) to (9.5024195 8.2272861 12.288364) with tilt (-1.1293438e-14 4.3995168e-13 -3.0819018e-06) triclinic box = (-9.5024195 -8.2293389 -12.288364) to (9.5024195 8.2293389 12.288364) with tilt (-1.1293438e-14 4.3995168e-13 -3.0819018e-06) triclinic box = (-9.5024195 -8.2293389 -12.29143) to (9.5024195 8.2293389 12.29143) with tilt (-1.1293438e-14 4.3995168e-13 -3.0819018e-06) triclinic box = (-9.5024195 -8.2293389 -12.29143) to (9.5024195 8.2293389 12.29143) with tilt (-1.1296256e-14 4.3995168e-13 -3.0819018e-06) triclinic box = (-9.5024195 -8.2293389 -12.29143) to (9.5024195 8.2293389 12.29143) with tilt (-1.1296256e-14 4.4006145e-13 -3.0819018e-06) triclinic box = (-9.5024195 -8.2293389 -12.29143) to (9.5024195 8.2293389 12.29143) with tilt (-1.1296256e-14 4.4006145e-13 -3.0826707e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027317 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021523774 estimated relative force accuracy = 6.4818206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.099817758 -1.3017342 -6631.4822 -6631.508 -13199.073 -1.4899969e-09 -4.5870282e-09 0.0044411409 -30.018704 -6544.764 -6544.7895 -13026.472 -1.4705126e-09 -4.5270448e-09 0.0043830652 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5047897 -8.2293389 -12.29143) to (9.5047897 8.2293389 12.29143) with tilt (-1.1296256e-14 4.4006145e-13 -3.0826707e-06) triclinic box = (-9.5047897 -8.2313916 -12.29143) to (9.5047897 8.2313916 12.29143) with tilt (-1.1296256e-14 4.4006145e-13 -3.0826707e-06) triclinic box = (-9.5047897 -8.2313916 -12.294496) to (9.5047897 8.2313916 12.294496) with tilt (-1.1296256e-14 4.4006145e-13 -3.0826707e-06) triclinic box = (-9.5047897 -8.2313916 -12.294496) to (9.5047897 8.2313916 12.294496) with tilt (-1.1299073e-14 4.4006145e-13 -3.0826707e-06) triclinic box = (-9.5047897 -8.2313916 -12.294496) to (9.5047897 8.2313916 12.294496) with tilt (-1.1299073e-14 4.4017122e-13 -3.0826707e-06) triclinic box = (-9.5047897 -8.2313916 -12.294496) to (9.5047897 8.2313916 12.294496) with tilt (-1.1299073e-14 4.4017122e-13 -3.0834397e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025958 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021539167 estimated relative force accuracy = 6.4864561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.11087871 -1.3016571 -7402.613 -7402.6431 -14249.715 -1.6064049e-09 -3.9151488e-09 0.0048026092 -30.016927 -7305.8111 -7305.8407 -14063.375 -1.5853984e-09 -3.8639514e-09 0.0047398067 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.50716 -8.2313916 -12.294496) to (9.50716 8.2313916 12.294496) with tilt (-1.1299073e-14 4.4017122e-13 -3.0834397e-06) triclinic box = (-9.50716 -8.2334443 -12.294496) to (9.50716 8.2334443 12.294496) with tilt (-1.1299073e-14 4.4017122e-13 -3.0834397e-06) triclinic box = (-9.50716 -8.2334443 -12.297562) to (9.50716 8.2334443 12.297562) with tilt (-1.1299073e-14 4.4017122e-13 -3.0834397e-06) triclinic box = (-9.50716 -8.2334443 -12.297562) to (9.50716 8.2334443 12.297562) with tilt (-1.1301891e-14 4.4017122e-13 -3.0834397e-06) triclinic box = (-9.50716 -8.2334443 -12.297562) to (9.50716 8.2334443 12.297562) with tilt (-1.1301891e-14 4.4028099e-13 -3.0834397e-06) triclinic box = (-9.50716 -8.2334443 -12.297562) to (9.50716 8.2334443 12.297562) with tilt (-1.1301891e-14 4.4028099e-13 -3.0842086e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024599 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021554568 estimated relative force accuracy = 6.4910942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.12194108 -1.301573 -8172.8599 -8172.8922 -15299.112 -1.6918527e-09 -2.874111e-09 0.0045037177 -30.014987 -8065.9856 -8066.0175 -15099.05 -1.6697288e-09 -2.836527e-09 0.0044448238 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5095303 -8.2334443 -12.297562) to (9.5095303 8.2334443 12.297562) with tilt (-1.1301891e-14 4.4028099e-13 -3.0842086e-06) triclinic box = (-9.5095303 -8.235497 -12.297562) to (9.5095303 8.235497 12.297562) with tilt (-1.1301891e-14 4.4028099e-13 -3.0842086e-06) triclinic box = (-9.5095303 -8.235497 -12.300628) to (9.5095303 8.235497 12.300628) with tilt (-1.1301891e-14 4.4028099e-13 -3.0842086e-06) triclinic box = (-9.5095303 -8.235497 -12.300628) to (9.5095303 8.235497 12.300628) with tilt (-1.1304709e-14 4.4028099e-13 -3.0842086e-06) triclinic box = (-9.5095303 -8.235497 -12.300628) to (9.5095303 8.235497 12.300628) with tilt (-1.1304709e-14 4.4039075e-13 -3.0842086e-06) triclinic box = (-9.5095303 -8.235497 -12.300628) to (9.5095303 8.235497 12.300628) with tilt (-1.1304709e-14 4.4039075e-13 -3.0849775e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702324 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021569978 estimated relative force accuracy = 6.4957348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.13300486 -1.3014817 -8942.1938 -8942.2294 -16347.272 -1.7757736e-09 -1.3831552e-09 0.0047953411 -30.01288 -8825.2591 -8825.2943 -16133.503 -1.7525523e-09 -1.365068e-09 0.0047326338 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5119006 -8.235497 -12.300628) to (9.5119006 8.235497 12.300628) with tilt (-1.1304709e-14 4.4039075e-13 -3.0849775e-06) triclinic box = (-9.5119006 -8.2375497 -12.300628) to (9.5119006 8.2375497 12.300628) with tilt (-1.1304709e-14 4.4039075e-13 -3.0849775e-06) triclinic box = (-9.5119006 -8.2375497 -12.303694) to (9.5119006 8.2375497 12.303694) with tilt (-1.1304709e-14 4.4039075e-13 -3.0849775e-06) triclinic box = (-9.5119006 -8.2375497 -12.303694) to (9.5119006 8.2375497 12.303694) with tilt (-1.1307527e-14 4.4039075e-13 -3.0849775e-06) triclinic box = (-9.5119006 -8.2375497 -12.303694) to (9.5119006 8.2375497 12.303694) with tilt (-1.1307527e-14 4.4050052e-13 -3.0849775e-06) triclinic box = (-9.5119006 -8.2375497 -12.303694) to (9.5119006 8.2375497 12.303694) with tilt (-1.1307527e-14 4.4050052e-13 -3.0857465e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021881 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021585396 estimated relative force accuracy = 6.500378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.14407014 -1.301383 -9710.589 -9710.6301 -17394.171 -1.8317194e-09 -4.3543456e-10 0.0048150427 -30.010605 -9583.6062 -9583.6468 -17166.713 -1.8077665e-09 -4.297405e-10 0.0047520777 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5142708 -8.2375497 -12.303694) to (9.5142708 8.2375497 12.303694) with tilt (-1.1307527e-14 4.4050052e-13 -3.0857465e-06) triclinic box = (-9.5142708 -8.2396024 -12.303694) to (9.5142708 8.2396024 12.303694) with tilt (-1.1307527e-14 4.4050052e-13 -3.0857465e-06) triclinic box = (-9.5142708 -8.2396024 -12.306759) to (9.5142708 8.2396024 12.306759) with tilt (-1.1307527e-14 4.4050052e-13 -3.0857465e-06) triclinic box = (-9.5142708 -8.2396024 -12.306759) to (9.5142708 8.2396024 12.306759) with tilt (-1.1310344e-14 4.4050052e-13 -3.0857465e-06) triclinic box = (-9.5142708 -8.2396024 -12.306759) to (9.5142708 8.2396024 12.306759) with tilt (-1.1310344e-14 4.4061029e-13 -3.0857465e-06) triclinic box = (-9.5142708 -8.2396024 -12.306759) to (9.5142708 8.2396024 12.306759) with tilt (-1.1310344e-14 4.4061029e-13 -3.0865154e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020522 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021600823 estimated relative force accuracy = 6.5050238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.15513687 -1.3012771 -10478.091 -10478.134 -18439.817 -1.9015454e-09 6.8632746e-10 0.0045429024 -30.008164 -10341.072 -10341.114 -18198.684 -1.8766794e-09 6.7735254e-10 0.004483496 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5166411 -8.2396024 -12.306759) to (9.5166411 8.2396024 12.306759) with tilt (-1.1310344e-14 4.4061029e-13 -3.0865154e-06) triclinic box = (-9.5166411 -8.2416552 -12.306759) to (9.5166411 8.2416552 12.306759) with tilt (-1.1310344e-14 4.4061029e-13 -3.0865154e-06) triclinic box = (-9.5166411 -8.2416552 -12.309825) to (9.5166411 8.2416552 12.309825) with tilt (-1.1310344e-14 4.4061029e-13 -3.0865154e-06) triclinic box = (-9.5166411 -8.2416552 -12.309825) to (9.5166411 8.2416552 12.309825) with tilt (-1.1313162e-14 4.4061029e-13 -3.0865154e-06) triclinic box = (-9.5166411 -8.2416552 -12.309825) to (9.5166411 8.2416552 12.309825) with tilt (-1.1313162e-14 4.4072006e-13 -3.0865154e-06) triclinic box = (-9.5166411 -8.2416552 -12.309825) to (9.5166411 8.2416552 12.309825) with tilt (-1.1313162e-14 4.4072006e-13 -3.0872843e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019163 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021616259 estimated relative force accuracy = 6.5096721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.16620489 -1.301164 -11244.67 -11244.716 -19484.225 -1.9650491e-09 1.9864097e-09 0.0045275015 -30.005556 -11097.626 -11097.672 -19229.435 -1.9393527e-09 1.9604339e-09 0.0044682966 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5190114 -8.2416552 -12.309825) to (9.5190114 8.2416552 12.309825) with tilt (-1.1313162e-14 4.4072006e-13 -3.0872843e-06) triclinic box = (-9.5190114 -8.2437079 -12.309825) to (9.5190114 8.2437079 12.309825) with tilt (-1.1313162e-14 4.4072006e-13 -3.0872843e-06) triclinic box = (-9.5190114 -8.2437079 -12.312891) to (9.5190114 8.2437079 12.312891) with tilt (-1.1313162e-14 4.4072006e-13 -3.0872843e-06) triclinic box = (-9.5190114 -8.2437079 -12.312891) to (9.5190114 8.2437079 12.312891) with tilt (-1.131598e-14 4.4072006e-13 -3.0872843e-06) triclinic box = (-9.5190114 -8.2437079 -12.312891) to (9.5190114 8.2437079 12.312891) with tilt (-1.131598e-14 4.4082983e-13 -3.0872843e-06) triclinic box = (-9.5190114 -8.2437079 -12.312891) to (9.5190114 8.2437079 12.312891) with tilt (-1.131598e-14 4.4082983e-13 -3.0880533e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017805 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021631703 estimated relative force accuracy = 6.514323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.17727445 -1.3010438 -12010.356 -12010.406 -20527.399 -2.0135783e-09 3.0509842e-09 0.0047091516 -30.002784 -11853.3 -11853.35 -20258.968 -1.9872473e-09 3.0110873e-09 0.0046475713 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5213816 -8.2437079 -12.312891) to (9.5213816 8.2437079 12.312891) with tilt (-1.131598e-14 4.4082983e-13 -3.0880533e-06) triclinic box = (-9.5213816 -8.2457606 -12.312891) to (9.5213816 8.2457606 12.312891) with tilt (-1.131598e-14 4.4082983e-13 -3.0880533e-06) triclinic box = (-9.5213816 -8.2457606 -12.315957) to (9.5213816 8.2457606 12.315957) with tilt (-1.131598e-14 4.4082983e-13 -3.0880533e-06) triclinic box = (-9.5213816 -8.2457606 -12.315957) to (9.5213816 8.2457606 12.315957) with tilt (-1.1318797e-14 4.4082983e-13 -3.0880533e-06) triclinic box = (-9.5213816 -8.2457606 -12.315957) to (9.5213816 8.2457606 12.315957) with tilt (-1.1318797e-14 4.409396e-13 -3.0880533e-06) triclinic box = (-9.5213816 -8.2457606 -12.315957) to (9.5213816 8.2457606 12.315957) with tilt (-1.1318797e-14 4.409396e-13 -3.0888222e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016446 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021647155 estimated relative force accuracy = 6.5189765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.18834539 -1.3009164 -12775.132 -12775.186 -21569.322 -2.0261006e-09 3.9539998e-09 0.0044712389 -29.999844 -12608.075 -12608.128 -21287.266 -1.9996058e-09 3.9022944e-09 0.0044127697 Loop time of 5.2e-06 on 1 procs for 0 steps with 432 atoms 211.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.2e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5237519 -8.2457606 -12.315957) to (9.5237519 8.2457606 12.315957) with tilt (-1.1318797e-14 4.409396e-13 -3.0888222e-06) triclinic box = (-9.5237519 -8.2478133 -12.315957) to (9.5237519 8.2478133 12.315957) with tilt (-1.1318797e-14 4.409396e-13 -3.0888222e-06) triclinic box = (-9.5237519 -8.2478133 -12.319023) to (9.5237519 8.2478133 12.319023) with tilt (-1.1318797e-14 4.409396e-13 -3.0888222e-06) triclinic box = (-9.5237519 -8.2478133 -12.319023) to (9.5237519 8.2478133 12.319023) with tilt (-1.1321615e-14 4.409396e-13 -3.0888222e-06) triclinic box = (-9.5237519 -8.2478133 -12.319023) to (9.5237519 8.2478133 12.319023) with tilt (-1.1321615e-14 4.4104936e-13 -3.0888222e-06) triclinic box = (-9.5237519 -8.2478133 -12.319023) to (9.5237519 8.2478133 12.319023) with tilt (-1.1321615e-14 4.4104936e-13 -3.0895912e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015087 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021662616 estimated relative force accuracy = 6.5236325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.19941776 -1.3007816 -13538.992 -13539.048 -22610.019 -2.0765373e-09 4.8353055e-09 0.0047039682 -29.996735 -13361.946 -13362.001 -22314.354 -2.049383e-09 4.7720755e-09 0.0046424556 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5261222 -8.2478133 -12.319023) to (9.5261222 8.2478133 12.319023) with tilt (-1.1321615e-14 4.4104936e-13 -3.0895912e-06) triclinic box = (-9.5261222 -8.249866 -12.319023) to (9.5261222 8.249866 12.319023) with tilt (-1.1321615e-14 4.4104936e-13 -3.0895912e-06) triclinic box = (-9.5261222 -8.249866 -12.322089) to (9.5261222 8.249866 12.322089) with tilt (-1.1321615e-14 4.4104936e-13 -3.0895912e-06) triclinic box = (-9.5261222 -8.249866 -12.322089) to (9.5261222 8.249866 12.322089) with tilt (-1.1324433e-14 4.4104936e-13 -3.0895912e-06) triclinic box = (-9.5261222 -8.249866 -12.322089) to (9.5261222 8.249866 12.322089) with tilt (-1.1324433e-14 4.4115913e-13 -3.0895912e-06) triclinic box = (-9.5261222 -8.249866 -12.322089) to (9.5261222 8.249866 12.322089) with tilt (-1.1324433e-14 4.4115913e-13 -3.0903601e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013729 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021678086 estimated relative force accuracy = 6.5282911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.2104914 -1.3006398 -14301.952 -14302.013 -23649.473 -2.1270703e-09 5.5625506e-09 0.0045826454 -29.993465 -14114.929 -14114.989 -23340.215 -2.0992552e-09 5.4898106e-09 0.0045227193 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5284925 -8.249866 -12.322089) to (9.5284925 8.249866 12.322089) with tilt (-1.1324433e-14 4.4115913e-13 -3.0903601e-06) triclinic box = (-9.5284925 -8.2519187 -12.322089) to (9.5284925 8.2519187 12.322089) with tilt (-1.1324433e-14 4.4115913e-13 -3.0903601e-06) triclinic box = (-9.5284925 -8.2519187 -12.325155) to (9.5284925 8.2519187 12.325155) with tilt (-1.1324433e-14 4.4115913e-13 -3.0903601e-06) triclinic box = (-9.5284925 -8.2519187 -12.325155) to (9.5284925 8.2519187 12.325155) with tilt (-1.1327251e-14 4.4115913e-13 -3.0903601e-06) triclinic box = (-9.5284925 -8.2519187 -12.325155) to (9.5284925 8.2519187 12.325155) with tilt (-1.1327251e-14 4.412689e-13 -3.0903601e-06) triclinic box = (-9.5284925 -8.2519187 -12.325155) to (9.5284925 8.2519187 12.325155) with tilt (-1.1327251e-14 4.412689e-13 -3.091129e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27012371 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021693564 estimated relative force accuracy = 6.5329523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 628 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0.22156656 -1.3004905 -15064.005 -15064.069 -24687.697 -2.0952164e-09 6.0855963e-09 0.0044166435 -29.990023 -14867.017 -14867.08 -24364.862 -2.0678179e-09 6.0060166e-09 0.0043588883 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 118.77137917124989031 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4787168 -8.2519187 -12.325155) to (9.4787168 8.2519187 12.325155) with tilt (-1.1327251e-14 4.412689e-13 -3.091129e-06) triclinic box = (-9.4787168 -8.2088117 -12.325155) to (9.4787168 8.2088117 12.325155) with tilt (-1.1327251e-14 4.412689e-13 -3.091129e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1327251e-14 4.412689e-13 -3.091129e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1268078e-14 4.412689e-13 -3.091129e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1268078e-14 4.3896376e-13 -3.091129e-06) triclinic box = (-9.4787168 -8.2088117 -12.26077) to (9.4787168 8.2088117 12.26077) with tilt (-1.1268078e-14 4.3896376e-13 -3.0749813e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040915 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021370314 estimated relative force accuracy = 6.4356065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 628 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 628 0 -1.3021059 1130.9733 1130.982 -2622.9906 -2.3181581e-09 6.0202453e-09 0.004931197 -30.027275 1116.1839 1116.1925 -2588.6905 -2.2878441e-09 5.9415201e-09 0.0048667131 636 0 -1.3021158 -0.0018393243 -0.00085242256 -0.002144642 3.6669344e-10 -1.008212e-09 2.3542817e-05 -30.027505 -0.001815272 -0.00084127566 -0.0021165971 3.6189828e-10 -9.9502783e-10 2.3234953e-05 Loop time of 0.0824796 on 1 procs for 8 steps with 432 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 = -30.0272750864577 -30.027504634586 -30.027504634586 Force two-norm initial, final = 337.47668 0.00032425121 Force max component initial, final = 288.13339 0.00023572148 Final line search alpha, max atom move = 0.21264125 5.0124109e-05 Iterations, force evaluations = 8 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040432 | 0.040432 | 0.040432 | 0.0 | 49.02 Bond | 0.0089168 | 0.0089168 | 0.0089168 | 0.0 | 10.81 Kspace | 0.013322 | 0.013322 | 0.013322 | 0.0 | 16.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030465 | 0.00030465 | 0.00030465 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.805e-05 | 3.805e-05 | 3.805e-05 | 0.0 | 0.05 Other | | 0.01947 | | | 23.60 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040243 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021381418 estimated relative force accuracy = 6.4389507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 636 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 636 0.038778047 -1.3021158 0.0007290495 0.0017167379 -0.002619441 3.473396e-10 -8.8371358e-10 2.3530046e-05 -30.027505 0.00071951591 0.0016942886 -0.0025851873 3.4279753e-10 -8.7215749e-10 2.322235e-05 681 0.00032120667 -1.302129 322.04984 322.05591 -3382.5967 3.7646829e-09 1.2138795e-09 0.0049620555 -30.027807 317.83848 317.84447 -3338.3634 3.7154531e-09 1.198006e-09 0.004897168 Loop time of 0.209745 on 1 procs for 45 steps with 432 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 = -30.0275045911749 -30.0278071427383 -30.0278072728212 Force two-norm initial, final = 15.166074 0.11685713 Force max component initial, final = 0.89424301 0.0074072018 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13564 | 0.13564 | 0.13564 | 0.0 | 64.67 Bond | 0.027373 | 0.027373 | 0.027373 | 0.0 | 13.05 Kspace | 0.045085 | 0.045085 | 0.045085 | 0.0 | 21.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005364 | | | 0.26 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-9.4337677 -8.2109394 -12.255079) to (9.4337677 8.2109394 12.255079) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4337677 -8.1698847 -12.255079) to (9.4337677 8.1698847 12.255079) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4337677 -8.1698847 -12.193804) to (9.4337677 8.1698847 12.193804) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4337677 -8.1698847 -12.193804) to (9.4337677 8.1698847 12.193804) with tilt (-3.5913042e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4337677 -8.1698847 -12.193804) to (9.4337677 8.1698847 12.193804) with tilt (-3.5913042e-14 5.2517187e-13 -3.0136447e-06) triclinic box = (-9.4337677 -8.1698847 -12.193804) to (9.4337677 8.1698847 12.193804) with tilt (-3.5913042e-14 5.2517187e-13 -2.9985765e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706746 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021076943 estimated relative force accuracy = 6.3472587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.22019282 -1.3009418 16091.8 16091.88 18161.201 3.621922e-09 1.099651e-09 0.0052126363 -30.00043 15881.372 15881.45 17923.712 3.5745591e-09 1.0852712e-09 0.0051444721 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.436138 -8.1698847 -12.193804) to (9.436138 8.1698847 12.193804) with tilt (-3.5913042e-14 5.2517187e-13 -2.9985765e-06) triclinic box = (-9.436138 -8.1719374 -12.193804) to (9.436138 8.1719374 12.193804) with tilt (-3.5913042e-14 5.2517187e-13 -2.9985765e-06) triclinic box = (-9.436138 -8.1719374 -12.196868) to (9.436138 8.1719374 12.196868) with tilt (-3.5913042e-14 5.2517187e-13 -2.9985765e-06) triclinic box = (-9.436138 -8.1719374 -12.196868) to (9.436138 8.1719374 12.196868) with tilt (-3.5922065e-14 5.2517187e-13 -2.9985765e-06) triclinic box = (-9.436138 -8.1719374 -12.196868) to (9.436138 8.1719374 12.196868) with tilt (-3.5922065e-14 5.2530382e-13 -2.9985765e-06) triclinic box = (-9.436138 -8.1719374 -12.196868) to (9.436138 8.1719374 12.196868) with tilt (-3.5922065e-14 5.2530382e-13 -2.9993299e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066099 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021092086 estimated relative force accuracy = 6.351819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.20919551 -1.3009636 15324.998 15325.074 17072.447 3.4388906e-09 1.7697514e-09 0.0049116622 -30.000934 15124.597 15124.672 16849.195 3.3939212e-09 1.7466089e-09 0.0048474337 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4385083 -8.1719374 -12.196868) to (9.4385083 8.1719374 12.196868) with tilt (-3.5922065e-14 5.2530382e-13 -2.9993299e-06) triclinic box = (-9.4385083 -8.1739901 -12.196868) to (9.4385083 8.1739901 12.196868) with tilt (-3.5922065e-14 5.2530382e-13 -2.9993299e-06) triclinic box = (-9.4385083 -8.1739901 -12.199931) to (9.4385083 8.1739901 12.199931) with tilt (-3.5922065e-14 5.2530382e-13 -2.9993299e-06) triclinic box = (-9.4385083 -8.1739901 -12.199931) to (9.4385083 8.1739901 12.199931) with tilt (-3.5931089e-14 5.2530382e-13 -2.9993299e-06) triclinic box = (-9.4385083 -8.1739901 -12.199931) to (9.4385083 8.1739901 12.199931) with tilt (-3.5931089e-14 5.2543577e-13 -2.9993299e-06) triclinic box = (-9.4385083 -8.1739901 -12.199931) to (9.4385083 8.1739901 12.199931) with tilt (-3.5931089e-14 5.2543577e-13 -3.0000833e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064737 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021107238 estimated relative force accuracy = 6.3563819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.19818526 -1.3010903 14526.717 14526.791 15984.023 3.2227013e-09 1.9246e-09 0.005216399 -30.003856 14336.755 14336.828 15775.005 3.1805589e-09 1.8994325e-09 0.0051481856 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4408786 -8.1739901 -12.199931) to (9.4408786 8.1739901 12.199931) with tilt (-3.5931089e-14 5.2543577e-13 -3.0000833e-06) triclinic box = (-9.4408786 -8.1760429 -12.199931) to (9.4408786 8.1760429 12.199931) with tilt (-3.5931089e-14 5.2543577e-13 -3.0000833e-06) triclinic box = (-9.4408786 -8.1760429 -12.202995) to (9.4408786 8.1760429 12.202995) with tilt (-3.5931089e-14 5.2543577e-13 -3.0000833e-06) triclinic box = (-9.4408786 -8.1760429 -12.202995) to (9.4408786 8.1760429 12.202995) with tilt (-3.5940112e-14 5.2543577e-13 -3.0000833e-06) triclinic box = (-9.4408786 -8.1760429 -12.202995) to (9.4408786 8.1760429 12.202995) with tilt (-3.5940112e-14 5.2556773e-13 -3.0000833e-06) triclinic box = (-9.4408786 -8.1760429 -12.202995) to (9.4408786 8.1760429 12.202995) with tilt (-3.5940112e-14 5.2556773e-13 -3.0008367e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063376 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021122398 estimated relative force accuracy = 6.3609473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.18717362 -1.3012098 13729.395 13729.466 14896.931 3.0445764e-09 1.6384027e-09 0.0050998121 -30.00661 13549.86 13549.929 14702.127 3.0047633e-09 1.6169777e-09 0.0050331232 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4432488 -8.1760429 -12.202995) to (9.4432488 8.1760429 12.202995) with tilt (-3.5940112e-14 5.2556773e-13 -3.0008367e-06) triclinic box = (-9.4432488 -8.1780956 -12.202995) to (9.4432488 8.1780956 12.202995) with tilt (-3.5940112e-14 5.2556773e-13 -3.0008367e-06) triclinic box = (-9.4432488 -8.1780956 -12.206059) to (9.4432488 8.1780956 12.206059) with tilt (-3.5940112e-14 5.2556773e-13 -3.0008367e-06) triclinic box = (-9.4432488 -8.1780956 -12.206059) to (9.4432488 8.1780956 12.206059) with tilt (-3.5949136e-14 5.2556773e-13 -3.0008367e-06) triclinic box = (-9.4432488 -8.1780956 -12.206059) to (9.4432488 8.1780956 12.206059) with tilt (-3.5949136e-14 5.2569968e-13 -3.0008367e-06) triclinic box = (-9.4432488 -8.1780956 -12.206059) to (9.4432488 8.1780956 12.206059) with tilt (-3.5949136e-14 5.2569968e-13 -3.0015902e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062014 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021137566 estimated relative force accuracy = 6.3655153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.17616013 -1.3013219 12933.05 12933.116 13811.176 2.9122236e-09 1.2199454e-09 0.0048724334 -30.009196 12763.928 12763.993 13630.571 2.8741412e-09 1.2039925e-09 0.0048087179 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4456191 -8.1780956 -12.206059) to (9.4456191 8.1780956 12.206059) with tilt (-3.5949136e-14 5.2569968e-13 -3.0015902e-06) triclinic box = (-9.4456191 -8.1801483 -12.206059) to (9.4456191 8.1801483 12.206059) with tilt (-3.5949136e-14 5.2569968e-13 -3.0015902e-06) triclinic box = (-9.4456191 -8.1801483 -12.209123) to (9.4456191 8.1801483 12.209123) with tilt (-3.5949136e-14 5.2569968e-13 -3.0015902e-06) triclinic box = (-9.4456191 -8.1801483 -12.209123) to (9.4456191 8.1801483 12.209123) with tilt (-3.5958159e-14 5.2569968e-13 -3.0015902e-06) triclinic box = (-9.4456191 -8.1801483 -12.209123) to (9.4456191 8.1801483 12.209123) with tilt (-3.5958159e-14 5.2583163e-13 -3.0015902e-06) triclinic box = (-9.4456191 -8.1801483 -12.209123) to (9.4456191 8.1801483 12.209123) with tilt (-3.5958159e-14 5.2583163e-13 -3.0023436e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060653 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021152743 estimated relative force accuracy = 6.3700858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.16514505 -1.3014267 12137.7 12137.762 12726.726 2.7108619e-09 4.4629091e-10 0.0050361258 -30.011613 11978.978 11979.04 12560.302 2.6754127e-09 4.4045489e-10 0.0049702697 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4479894 -8.1801483 -12.209123) to (9.4479894 8.1801483 12.209123) with tilt (-3.5958159e-14 5.2583163e-13 -3.0023436e-06) triclinic box = (-9.4479894 -8.1822011 -12.209123) to (9.4479894 8.1822011 12.209123) with tilt (-3.5958159e-14 5.2583163e-13 -3.0023436e-06) triclinic box = (-9.4479894 -8.1822011 -12.212186) to (9.4479894 8.1822011 12.212186) with tilt (-3.5958159e-14 5.2583163e-13 -3.0023436e-06) triclinic box = (-9.4479894 -8.1822011 -12.212186) to (9.4479894 8.1822011 12.212186) with tilt (-3.5967182e-14 5.2583163e-13 -3.0023436e-06) triclinic box = (-9.4479894 -8.1822011 -12.212186) to (9.4479894 8.1822011 12.212186) with tilt (-3.5967182e-14 5.2596359e-13 -3.0023436e-06) triclinic box = (-9.4479894 -8.1822011 -12.212186) to (9.4479894 8.1822011 12.212186) with tilt (-3.5967182e-14 5.2596359e-13 -3.003097e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059292 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021167929 estimated relative force accuracy = 6.3746589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.15412838 -1.3015244 11343.283 11343.341 11643.609 2.5766682e-09 -4.0142675e-10 0.0046982793 -30.013865 11194.949 11195.007 11491.348 2.5429738e-09 -3.961774e-10 0.0046368412 Loop time of 1.262e-06 on 1 procs for 0 steps with 432 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.262e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4503597 -8.1822011 -12.212186) to (9.4503597 8.1822011 12.212186) with tilt (-3.5967182e-14 5.2596359e-13 -3.003097e-06) triclinic box = (-9.4503597 -8.1842538 -12.212186) to (9.4503597 8.1842538 12.212186) with tilt (-3.5967182e-14 5.2596359e-13 -3.003097e-06) triclinic box = (-9.4503597 -8.1842538 -12.21525) to (9.4503597 8.1842538 12.21525) with tilt (-3.5967182e-14 5.2596359e-13 -3.003097e-06) triclinic box = (-9.4503597 -8.1842538 -12.21525) to (9.4503597 8.1842538 12.21525) with tilt (-3.5976206e-14 5.2596359e-13 -3.003097e-06) triclinic box = (-9.4503597 -8.1842538 -12.21525) to (9.4503597 8.1842538 12.21525) with tilt (-3.5976206e-14 5.2609554e-13 -3.003097e-06) triclinic box = (-9.4503597 -8.1842538 -12.21525) to (9.4503597 8.1842538 12.21525) with tilt (-3.5976206e-14 5.2609554e-13 -3.0038504e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705793 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021183123 estimated relative force accuracy = 6.3792346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.1431101 -1.3016148 10549.838 10549.891 10561.819 2.5587411e-09 -8.5157799e-10 0.0051053983 -30.01595 10411.88 10411.933 10423.704 2.5252811e-09 -8.4044213e-10 0.0050386364 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.45273 -8.1842538 -12.21525) to (9.45273 8.1842538 12.21525) with tilt (-3.5976206e-14 5.2609554e-13 -3.0038504e-06) triclinic box = (-9.45273 -8.1863066 -12.21525) to (9.45273 8.1863066 12.21525) with tilt (-3.5976206e-14 5.2609554e-13 -3.0038504e-06) triclinic box = (-9.45273 -8.1863066 -12.218314) to (9.45273 8.1863066 12.218314) with tilt (-3.5976206e-14 5.2609554e-13 -3.0038504e-06) triclinic box = (-9.45273 -8.1863066 -12.218314) to (9.45273 8.1863066 12.218314) with tilt (-3.5985229e-14 5.2609554e-13 -3.0038504e-06) triclinic box = (-9.45273 -8.1863066 -12.218314) to (9.45273 8.1863066 12.218314) with tilt (-3.5985229e-14 5.2622749e-13 -3.0038504e-06) triclinic box = (-9.45273 -8.1863066 -12.218314) to (9.45273 8.1863066 12.218314) with tilt (-3.5985229e-14 5.2622749e-13 -3.0046038e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056569 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021198326 estimated relative force accuracy = 6.3838128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.13209015 -1.3016978 9757.3773 9757.4274 9481.3379 2.5392635e-09 -8.7198285e-10 0.0048207869 -30.017864 9629.7827 9629.8321 9357.353 2.5060582e-09 -8.6058017e-10 0.0047577468 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4551003 -8.1863066 -12.218314) to (9.4551003 8.1863066 12.218314) with tilt (-3.5985229e-14 5.2622749e-13 -3.0046038e-06) triclinic box = (-9.4551003 -8.1883593 -12.218314) to (9.4551003 8.1883593 12.218314) with tilt (-3.5985229e-14 5.2622749e-13 -3.0046038e-06) triclinic box = (-9.4551003 -8.1883593 -12.221378) to (9.4551003 8.1883593 12.221378) with tilt (-3.5985229e-14 5.2622749e-13 -3.0046038e-06) triclinic box = (-9.4551003 -8.1883593 -12.221378) to (9.4551003 8.1883593 12.221378) with tilt (-3.5994252e-14 5.2622749e-13 -3.0046038e-06) triclinic box = (-9.4551003 -8.1883593 -12.221378) to (9.4551003 8.1883593 12.221378) with tilt (-3.5994252e-14 5.2635944e-13 -3.0046038e-06) triclinic box = (-9.4551003 -8.1883593 -12.221378) to (9.4551003 8.1883593 12.221378) with tilt (-3.5994252e-14 5.2635944e-13 -3.0053572e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055208 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021213537 estimated relative force accuracy = 6.3883935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.12106858 -1.3017737 8965.8484 8965.8943 8402.1702 2.438164e-09 -6.9669027e-10 0.0049597342 -30.019614 8848.6044 8848.6497 8292.2973 2.4062808e-09 -6.8757983e-10 0.0048948771 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4574706 -8.1883593 -12.221378) to (9.4574706 8.1883593 12.221378) with tilt (-3.5994252e-14 5.2635944e-13 -3.0053572e-06) triclinic box = (-9.4574706 -8.190412 -12.221378) to (9.4574706 8.190412 12.221378) with tilt (-3.5994252e-14 5.2635944e-13 -3.0053572e-06) triclinic box = (-9.4574706 -8.190412 -12.224441) to (9.4574706 8.190412 12.224441) with tilt (-3.5994252e-14 5.2635944e-13 -3.0053572e-06) triclinic box = (-9.4574706 -8.190412 -12.224441) to (9.4574706 8.190412 12.224441) with tilt (-3.6003276e-14 5.2635944e-13 -3.0053572e-06) triclinic box = (-9.4574706 -8.190412 -12.224441) to (9.4574706 8.190412 12.224441) with tilt (-3.6003276e-14 5.264914e-13 -3.0053572e-06) triclinic box = (-9.4574706 -8.190412 -12.224441) to (9.4574706 8.190412 12.224441) with tilt (-3.6003276e-14 5.264914e-13 -3.0061106e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053847 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021228756 estimated relative force accuracy = 6.3929769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.1100454 -1.3018422 8175.2914 8175.3327 7324.3304 2.3213281e-09 -4.5409128e-10 0.0047780555 -30.021195 8068.3853 8068.4261 7228.5521 2.2909727e-09 -4.4815325e-10 0.0047155742 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4598409 -8.190412 -12.224441) to (9.4598409 8.190412 12.224441) with tilt (-3.6003276e-14 5.264914e-13 -3.0061106e-06) triclinic box = (-9.4598409 -8.1924648 -12.224441) to (9.4598409 8.1924648 12.224441) with tilt (-3.6003276e-14 5.264914e-13 -3.0061106e-06) triclinic box = (-9.4598409 -8.1924648 -12.227505) to (9.4598409 8.1924648 12.227505) with tilt (-3.6003276e-14 5.264914e-13 -3.0061106e-06) triclinic box = (-9.4598409 -8.1924648 -12.227505) to (9.4598409 8.1924648 12.227505) with tilt (-3.6012299e-14 5.264914e-13 -3.0061106e-06) triclinic box = (-9.4598409 -8.1924648 -12.227505) to (9.4598409 8.1924648 12.227505) with tilt (-3.6012299e-14 5.2662335e-13 -3.0061106e-06) triclinic box = (-9.4598409 -8.1924648 -12.227505) to (9.4598409 8.1924648 12.227505) with tilt (-3.6012299e-14 5.2662335e-13 -3.006864e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052487 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021243984 estimated relative force accuracy = 6.3975627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.099020772 -1.3019035 7385.6979 7385.7359 6247.7712 2.3780201e-09 -3.0820689e-10 0.0049265597 -30.022608 7289.1171 7289.1546 6166.0707 2.3469234e-09 -3.0417655e-10 0.0048621364 Loop time of 9.72e-07 on 1 procs for 0 steps with 432 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4622112 -8.1924648 -12.227505) to (9.4622112 8.1924648 12.227505) with tilt (-3.6012299e-14 5.2662335e-13 -3.006864e-06) triclinic box = (-9.4622112 -8.1945175 -12.227505) to (9.4622112 8.1945175 12.227505) with tilt (-3.6012299e-14 5.2662335e-13 -3.006864e-06) triclinic box = (-9.4622112 -8.1945175 -12.230569) to (9.4622112 8.1945175 12.230569) with tilt (-3.6012299e-14 5.2662335e-13 -3.006864e-06) triclinic box = (-9.4622112 -8.1945175 -12.230569) to (9.4622112 8.1945175 12.230569) with tilt (-3.6021323e-14 5.2662335e-13 -3.006864e-06) triclinic box = (-9.4622112 -8.1945175 -12.230569) to (9.4622112 8.1945175 12.230569) with tilt (-3.6021323e-14 5.267553e-13 -3.006864e-06) triclinic box = (-9.4622112 -8.1945175 -12.230569) to (9.4622112 8.1945175 12.230569) with tilt (-3.6021323e-14 5.267553e-13 -3.0076174e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051126 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021259221 estimated relative force accuracy = 6.4021512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.087994324 -1.3019576 6597.0374 6597.0725 5172.5531 2.3358132e-09 -1.3881688e-10 0.0047693487 -30.023857 6510.7697 6510.8044 5104.913 2.3052684e-09 -1.3700161e-10 0.0047069812 Loop time of 3.768e-06 on 1 procs for 0 steps with 432 atoms 185.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.768e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4645815 -8.1945175 -12.230569) to (9.4645815 8.1945175 12.230569) with tilt (-3.6021323e-14 5.267553e-13 -3.0076174e-06) triclinic box = (-9.4645815 -8.1965702 -12.230569) to (9.4645815 8.1965702 12.230569) with tilt (-3.6021323e-14 5.267553e-13 -3.0076174e-06) triclinic box = (-9.4645815 -8.1965702 -12.233633) to (9.4645815 8.1965702 12.233633) with tilt (-3.6021323e-14 5.267553e-13 -3.0076174e-06) triclinic box = (-9.4645815 -8.1965702 -12.233633) to (9.4645815 8.1965702 12.233633) with tilt (-3.6030346e-14 5.267553e-13 -3.0076174e-06) triclinic box = (-9.4645815 -8.1965702 -12.233633) to (9.4645815 8.1965702 12.233633) with tilt (-3.6030346e-14 5.2688725e-13 -3.0076174e-06) triclinic box = (-9.4645815 -8.1965702 -12.233633) to (9.4645815 8.1965702 12.233633) with tilt (-3.6030346e-14 5.2688725e-13 -3.0083709e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049765 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021274466 estimated relative force accuracy = 6.4067421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.076966446 -1.3020043 5809.3646 5809.3957 4098.6146 2.222741e-09 -1.5337104e-10 0.0049972438 -30.024932 5733.3971 5733.4278 4045.0181 2.1936748e-09 -1.5136545e-10 0.0049318962 Loop time of 1.012e-06 on 1 procs for 0 steps with 432 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4669518 -8.1965702 -12.233633) to (9.4669518 8.1965702 12.233633) with tilt (-3.6030346e-14 5.2688725e-13 -3.0083709e-06) triclinic box = (-9.4669518 -8.198623 -12.233633) to (9.4669518 8.198623 12.233633) with tilt (-3.6030346e-14 5.2688725e-13 -3.0083709e-06) triclinic box = (-9.4669518 -8.198623 -12.236697) to (9.4669518 8.198623 12.236697) with tilt (-3.6030346e-14 5.2688725e-13 -3.0083709e-06) triclinic box = (-9.4669518 -8.198623 -12.236697) to (9.4669518 8.198623 12.236697) with tilt (-3.6039369e-14 5.2688725e-13 -3.0083709e-06) triclinic box = (-9.4669518 -8.198623 -12.236697) to (9.4669518 8.198623 12.236697) with tilt (-3.6039369e-14 5.2701921e-13 -3.0083709e-06) triclinic box = (-9.4669518 -8.198623 -12.236697) to (9.4669518 8.198623 12.236697) with tilt (-3.6039369e-14 5.2701921e-13 -3.0091243e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048405 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021289719 estimated relative force accuracy = 6.4113357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.065936904 -1.302044 5022.6107 5022.6385 3025.986 2.0927472e-09 -4.2015102e-10 0.0047457718 -30.025847 4956.9314 4956.9588 2986.4159 2.0653809e-09 -4.1465682e-10 0.0046837127 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4693221 -8.198623 -12.236697) to (9.4693221 8.198623 12.236697) with tilt (-3.6039369e-14 5.2701921e-13 -3.0091243e-06) triclinic box = (-9.4693221 -8.2006757 -12.236697) to (9.4693221 8.2006757 12.236697) with tilt (-3.6039369e-14 5.2701921e-13 -3.0091243e-06) triclinic box = (-9.4693221 -8.2006757 -12.23976) to (9.4693221 8.2006757 12.23976) with tilt (-3.6039369e-14 5.2701921e-13 -3.0091243e-06) triclinic box = (-9.4693221 -8.2006757 -12.23976) to (9.4693221 8.2006757 12.23976) with tilt (-3.6048393e-14 5.2701921e-13 -3.0091243e-06) triclinic box = (-9.4693221 -8.2006757 -12.23976) to (9.4693221 8.2006757 12.23976) with tilt (-3.6048393e-14 5.2715116e-13 -3.0091243e-06) triclinic box = (-9.4693221 -8.2006757 -12.23976) to (9.4693221 8.2006757 12.23976) with tilt (-3.6048393e-14 5.2715116e-13 -3.0098777e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047044 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021304981 estimated relative force accuracy = 6.4159318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.054905904 -1.3020762 4236.8267 4236.8496 1954.668 2.0201979e-09 -4.9740966e-10 0.004718364 -30.026591 4181.4229 4181.4454 1929.1073 1.9937803e-09 -4.9090517e-10 0.0046566632 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4716924 -8.2006757 -12.23976) to (9.4716924 8.2006757 12.23976) with tilt (-3.6048393e-14 5.2715116e-13 -3.0098777e-06) triclinic box = (-9.4716924 -8.2027284 -12.23976) to (9.4716924 8.2027284 12.23976) with tilt (-3.6048393e-14 5.2715116e-13 -3.0098777e-06) triclinic box = (-9.4716924 -8.2027284 -12.242824) to (9.4716924 8.2027284 12.242824) with tilt (-3.6048393e-14 5.2715116e-13 -3.0098777e-06) triclinic box = (-9.4716924 -8.2027284 -12.242824) to (9.4716924 8.2027284 12.242824) with tilt (-3.6057416e-14 5.2715116e-13 -3.0098777e-06) triclinic box = (-9.4716924 -8.2027284 -12.242824) to (9.4716924 8.2027284 12.242824) with tilt (-3.6057416e-14 5.2728311e-13 -3.0098777e-06) triclinic box = (-9.4716924 -8.2027284 -12.242824) to (9.4716924 8.2027284 12.242824) with tilt (-3.6057416e-14 5.2728311e-13 -3.0106311e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045684 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021320252 estimated relative force accuracy = 6.4205304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.043873214 -1.3021012 3451.9874 3452.007 884.64092 2.0362066e-09 -4.1276304e-10 0.0048223928 -30.027167 3406.8467 3406.866 873.07271 2.0095797e-09 -4.0736545e-10 0.0047593317 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 atoms 410.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4740627 -8.2027284 -12.242824) to (9.4740627 8.2027284 12.242824) with tilt (-3.6057416e-14 5.2728311e-13 -3.0106311e-06) triclinic box = (-9.4740627 -8.2047812 -12.242824) to (9.4740627 8.2047812 12.242824) with tilt (-3.6057416e-14 5.2728311e-13 -3.0106311e-06) triclinic box = (-9.4740627 -8.2047812 -12.245888) to (9.4740627 8.2047812 12.245888) with tilt (-3.6057416e-14 5.2728311e-13 -3.0106311e-06) triclinic box = (-9.4740627 -8.2047812 -12.245888) to (9.4740627 8.2047812 12.245888) with tilt (-3.606644e-14 5.2728311e-13 -3.0106311e-06) triclinic box = (-9.4740627 -8.2047812 -12.245888) to (9.4740627 8.2047812 12.245888) with tilt (-3.606644e-14 5.2741507e-13 -3.0106311e-06) triclinic box = (-9.4740627 -8.2047812 -12.245888) to (9.4740627 8.2047812 12.245888) with tilt (-3.606644e-14 5.2741507e-13 -3.0113845e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044323 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021335531 estimated relative force accuracy = 6.4251317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.032839043 -1.3021191 2668.0904 2668.1074 -184.12545 1.9963238e-09 -7.2723063e-10 0.0048552916 -30.02758 2633.2005 2633.2173 -181.71769 1.9702184e-09 -7.1772083e-10 0.0047918003 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 448.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.476433 -8.2047812 -12.245888) to (9.476433 8.2047812 12.245888) with tilt (-3.606644e-14 5.2741507e-13 -3.0113845e-06) triclinic box = (-9.476433 -8.2068339 -12.245888) to (9.476433 8.2068339 12.245888) with tilt (-3.606644e-14 5.2741507e-13 -3.0113845e-06) triclinic box = (-9.476433 -8.2068339 -12.248952) to (9.476433 8.2068339 12.248952) with tilt (-3.606644e-14 5.2741507e-13 -3.0113845e-06) triclinic box = (-9.476433 -8.2068339 -12.248952) to (9.476433 8.2068339 12.248952) with tilt (-3.6075463e-14 5.2741507e-13 -3.0113845e-06) triclinic box = (-9.476433 -8.2068339 -12.248952) to (9.476433 8.2068339 12.248952) with tilt (-3.6075463e-14 5.2754702e-13 -3.0113845e-06) triclinic box = (-9.476433 -8.2068339 -12.248952) to (9.476433 8.2068339 12.248952) with tilt (-3.6075463e-14 5.2754702e-13 -3.0121379e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042963 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021350818 estimated relative force accuracy = 6.4297354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.021803275 -1.3021295 1885.1405 1885.1527 -1251.5537 1.9753961e-09 -1.2386998e-09 0.005127567 -30.02782 1860.4891 1860.5011 -1235.1874 1.9495643e-09 -1.2225016e-09 0.0050605152 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4788032 -8.2068339 -12.248952) to (9.4788032 8.2068339 12.248952) with tilt (-3.6075463e-14 5.2754702e-13 -3.0121379e-06) triclinic box = (-9.4788032 -8.2088866 -12.248952) to (9.4788032 8.2088866 12.248952) with tilt (-3.6075463e-14 5.2754702e-13 -3.0121379e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6075463e-14 5.2754702e-13 -3.0121379e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6084486e-14 5.2754702e-13 -3.0121379e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6084486e-14 5.2767897e-13 -3.0121379e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6084486e-14 5.2767897e-13 -3.0128913e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041603 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021366114 estimated relative force accuracy = 6.4343418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.010766006 -1.3021329 1103.1046 1103.1126 -2317.7061 1.9650283e-09 -1.630113e-09 0.0049005951 -30.027898 1088.6796 1088.6875 -2287.3981 1.9393322e-09 -1.6087965e-09 0.0048365113 Loop time of 3.888e-06 on 1 procs for 0 steps with 432 atoms 180.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.888e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4811735 -8.2088866 -12.252015) to (9.4811735 8.2088866 12.252015) with tilt (-3.6084486e-14 5.2767897e-13 -3.0128913e-06) triclinic box = (-9.4811735 -8.2109394 -12.252015) to (9.4811735 8.2109394 12.252015) with tilt (-3.6084486e-14 5.2767897e-13 -3.0128913e-06) triclinic box = (-9.4811735 -8.2109394 -12.255079) to (9.4811735 8.2109394 12.255079) with tilt (-3.6084486e-14 5.2767897e-13 -3.0128913e-06) triclinic box = (-9.4811735 -8.2109394 -12.255079) to (9.4811735 8.2109394 12.255079) with tilt (-3.609351e-14 5.2767897e-13 -3.0128913e-06) triclinic box = (-9.4811735 -8.2109394 -12.255079) to (9.4811735 8.2109394 12.255079) with tilt (-3.609351e-14 5.2781092e-13 -3.0128913e-06) triclinic box = (-9.4811735 -8.2109394 -12.255079) to (9.4811735 8.2109394 12.255079) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040243 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021381418 estimated relative force accuracy = 6.4389507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.00032120667 -1.302129 322.04984 322.05591 -3382.5967 1.944876e-09 -1.4224563e-09 0.0049620529 -30.027807 317.83848 317.84447 -3338.3634 1.9194434e-09 -1.4038553e-09 0.0048971655 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4835438 -8.2109394 -12.255079) to (9.4835438 8.2109394 12.255079) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4835438 -8.2129921 -12.255079) to (9.4835438 8.2129921 12.255079) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4835438 -8.2129921 -12.258143) to (9.4835438 8.2129921 12.258143) with tilt (-3.609351e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4835438 -8.2129921 -12.258143) to (9.4835438 8.2129921 12.258143) with tilt (-3.6102533e-14 5.2781092e-13 -3.0136447e-06) triclinic box = (-9.4835438 -8.2129921 -12.258143) to (9.4835438 8.2129921 12.258143) with tilt (-3.6102533e-14 5.2794288e-13 -3.0136447e-06) triclinic box = (-9.4835438 -8.2129921 -12.258143) to (9.4835438 8.2129921 12.258143) with tilt (-3.6102533e-14 5.2794288e-13 -3.0143981e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038883 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021396731 estimated relative force accuracy = 6.4435621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.01136127 -1.3021177 -458.0818 -458.08068 -4446.1857 1.9242987e-09 -1.0767169e-09 0.0045455606 -30.027548 -452.09158 -452.09048 -4388.0441 1.8991351e-09 -1.0626369e-09 0.0044861195 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4859141 -8.2129921 -12.258143) to (9.4859141 8.2129921 12.258143) with tilt (-3.6102533e-14 5.2794288e-13 -3.0143981e-06) triclinic box = (-9.4859141 -8.2150448 -12.258143) to (9.4859141 8.2150448 12.258143) with tilt (-3.6102533e-14 5.2794288e-13 -3.0143981e-06) triclinic box = (-9.4859141 -8.2150448 -12.261207) to (9.4859141 8.2150448 12.261207) with tilt (-3.6102533e-14 5.2794288e-13 -3.0143981e-06) triclinic box = (-9.4859141 -8.2150448 -12.261207) to (9.4859141 8.2150448 12.261207) with tilt (-3.6111556e-14 5.2794288e-13 -3.0143981e-06) triclinic box = (-9.4859141 -8.2150448 -12.261207) to (9.4859141 8.2150448 12.261207) with tilt (-3.6111556e-14 5.2807483e-13 -3.0143981e-06) triclinic box = (-9.4859141 -8.2150448 -12.261207) to (9.4859141 8.2150448 12.261207) with tilt (-3.6111556e-14 5.2807483e-13 -3.0151516e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037523 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021412053 estimated relative force accuracy = 6.4481761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.02240282 -1.3020994 -1237.3175 -1237.3195 -5508.4701 1.9822039e-09 -6.4491969e-10 0.0047121797 -30.027126 -1221.1375 -1221.1395 -5436.4374 1.9562832e-09 -6.3648624e-10 0.0046505598 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4882844 -8.2150448 -12.261207) to (9.4882844 8.2150448 12.261207) with tilt (-3.6111556e-14 5.2807483e-13 -3.0151516e-06) triclinic box = (-9.4882844 -8.2170976 -12.261207) to (9.4882844 8.2170976 12.261207) with tilt (-3.6111556e-14 5.2807483e-13 -3.0151516e-06) triclinic box = (-9.4882844 -8.2170976 -12.264271) to (9.4882844 8.2170976 12.264271) with tilt (-3.6111556e-14 5.2807483e-13 -3.0151516e-06) triclinic box = (-9.4882844 -8.2170976 -12.264271) to (9.4882844 8.2170976 12.264271) with tilt (-3.612058e-14 5.2807483e-13 -3.0151516e-06) triclinic box = (-9.4882844 -8.2170976 -12.264271) to (9.4882844 8.2170976 12.264271) with tilt (-3.612058e-14 5.2820678e-13 -3.0151516e-06) triclinic box = (-9.4882844 -8.2170976 -12.264271) to (9.4882844 8.2170976 12.264271) with tilt (-3.612058e-14 5.2820678e-13 -3.015905e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036163 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021427383 estimated relative force accuracy = 6.4527927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.033445854 -1.3020737 -2015.5567 -2015.5622 -6569.5318 1.953726e-09 -2.1784415e-10 0.0049326881 -30.026532 -1989.1998 -1989.2052 -6483.6238 1.9281776e-09 -2.1499546e-10 0.0048681847 Loop time of 2.845e-06 on 1 procs for 0 steps with 432 atoms 210.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.845e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4906547 -8.2170976 -12.264271) to (9.4906547 8.2170976 12.264271) with tilt (-3.612058e-14 5.2820678e-13 -3.015905e-06) triclinic box = (-9.4906547 -8.2191503 -12.264271) to (9.4906547 8.2191503 12.264271) with tilt (-3.612058e-14 5.2820678e-13 -3.015905e-06) triclinic box = (-9.4906547 -8.2191503 -12.267334) to (9.4906547 8.2191503 12.267334) with tilt (-3.612058e-14 5.2820678e-13 -3.015905e-06) triclinic box = (-9.4906547 -8.2191503 -12.267334) to (9.4906547 8.2191503 12.267334) with tilt (-3.6129603e-14 5.2820678e-13 -3.015905e-06) triclinic box = (-9.4906547 -8.2191503 -12.267334) to (9.4906547 8.2191503 12.267334) with tilt (-3.6129603e-14 5.2833874e-13 -3.015905e-06) triclinic box = (-9.4906547 -8.2191503 -12.267334) to (9.4906547 8.2191503 12.267334) with tilt (-3.6129603e-14 5.2833874e-13 -3.0166584e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034803 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021442721 estimated relative force accuracy = 6.4574119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.044490551 -1.3020407 -2792.8824 -2792.8921 -7629.2649 1.8148048e-09 4.4909782e-10 0.0046250889 -30.025773 -2756.3606 -2756.3702 -7529.4991 1.7910731e-09 4.4322509e-10 0.0045646079 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.493025 -8.2191503 -12.267334) to (9.493025 8.2191503 12.267334) with tilt (-3.6129603e-14 5.2833874e-13 -3.0166584e-06) triclinic box = (-9.493025 -8.221203 -12.267334) to (9.493025 8.221203 12.267334) with tilt (-3.6129603e-14 5.2833874e-13 -3.0166584e-06) triclinic box = (-9.493025 -8.221203 -12.270398) to (9.493025 8.221203 12.270398) with tilt (-3.6129603e-14 5.2833874e-13 -3.0166584e-06) triclinic box = (-9.493025 -8.221203 -12.270398) to (9.493025 8.221203 12.270398) with tilt (-3.6138627e-14 5.2833874e-13 -3.0166584e-06) triclinic box = (-9.493025 -8.221203 -12.270398) to (9.493025 8.221203 12.270398) with tilt (-3.6138627e-14 5.2847069e-13 -3.0166584e-06) triclinic box = (-9.493025 -8.221203 -12.270398) to (9.493025 8.221203 12.270398) with tilt (-3.6138627e-14 5.2847069e-13 -3.0174118e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033444 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021458068 estimated relative force accuracy = 6.4620336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.055536637 -1.3020007 -3569.316 -3569.3285 -8687.7525 1.7723491e-09 4.7543481e-10 0.0049883835 -30.024849 -3522.641 -3522.6533 -8574.145 1.7491725e-09 4.6921767e-10 0.0049231517 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4953953 -8.221203 -12.270398) to (9.4953953 8.221203 12.270398) with tilt (-3.6138627e-14 5.2847069e-13 -3.0174118e-06) triclinic box = (-9.4953953 -8.2232558 -12.270398) to (9.4953953 8.2232558 12.270398) with tilt (-3.6138627e-14 5.2847069e-13 -3.0174118e-06) triclinic box = (-9.4953953 -8.2232558 -12.273462) to (9.4953953 8.2232558 12.273462) with tilt (-3.6138627e-14 5.2847069e-13 -3.0174118e-06) triclinic box = (-9.4953953 -8.2232558 -12.273462) to (9.4953953 8.2232558 12.273462) with tilt (-3.614765e-14 5.2847069e-13 -3.0174118e-06) triclinic box = (-9.4953953 -8.2232558 -12.273462) to (9.4953953 8.2232558 12.273462) with tilt (-3.614765e-14 5.2860264e-13 -3.0174118e-06) triclinic box = (-9.4953953 -8.2232558 -12.273462) to (9.4953953 8.2232558 12.273462) with tilt (-3.614765e-14 5.2860264e-13 -3.0181652e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032084 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021473424 estimated relative force accuracy = 6.4666578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.066584199 -1.3019534 -4344.797 -4344.8133 -9744.9663 1.7229938e-09 6.2982646e-10 0.0049576387 -30.023759 -4287.9812 -4287.9974 -9617.5339 1.7004626e-09 6.2159039e-10 0.0048928089 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 114.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4977656 -8.2232558 -12.273462) to (9.4977656 8.2232558 12.273462) with tilt (-3.614765e-14 5.2860264e-13 -3.0181652e-06) triclinic box = (-9.4977656 -8.2253085 -12.273462) to (9.4977656 8.2253085 12.273462) with tilt (-3.614765e-14 5.2860264e-13 -3.0181652e-06) triclinic box = (-9.4977656 -8.2253085 -12.276526) to (9.4977656 8.2253085 12.276526) with tilt (-3.614765e-14 5.2860264e-13 -3.0181652e-06) triclinic box = (-9.4977656 -8.2253085 -12.276526) to (9.4977656 8.2253085 12.276526) with tilt (-3.6156673e-14 5.2860264e-13 -3.0181652e-06) triclinic box = (-9.4977656 -8.2253085 -12.276526) to (9.4977656 8.2253085 12.276526) with tilt (-3.6156673e-14 5.2873459e-13 -3.0181652e-06) triclinic box = (-9.4977656 -8.2253085 -12.276526) to (9.4977656 8.2253085 12.276526) with tilt (-3.6156673e-14 5.2873459e-13 -3.0189186e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030725 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021488788 estimated relative force accuracy = 6.4712847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.077633335 -1.3018988 -5119.3278 -5119.3489 -10800.912 1.6493937e-09 7.1518111e-10 0.0048485908 -30.022499 -5052.3837 -5052.4045 -10659.671 1.627825e-09 7.0582888e-10 0.0047851871 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5001359 -8.2253085 -12.276526) to (9.5001359 8.2253085 12.276526) with tilt (-3.6156673e-14 5.2873459e-13 -3.0189186e-06) triclinic box = (-9.5001359 -8.2273612 -12.276526) to (9.5001359 8.2273612 12.276526) with tilt (-3.6156673e-14 5.2873459e-13 -3.0189186e-06) triclinic box = (-9.5001359 -8.2273612 -12.279589) to (9.5001359 8.2273612 12.279589) with tilt (-3.6156673e-14 5.2873459e-13 -3.0189186e-06) triclinic box = (-9.5001359 -8.2273612 -12.279589) to (9.5001359 8.2273612 12.279589) with tilt (-3.6165697e-14 5.2873459e-13 -3.0189186e-06) triclinic box = (-9.5001359 -8.2273612 -12.279589) to (9.5001359 8.2273612 12.279589) with tilt (-3.6165697e-14 5.2886655e-13 -3.0189186e-06) triclinic box = (-9.5001359 -8.2273612 -12.279589) to (9.5001359 8.2273612 12.279589) with tilt (-3.6165697e-14 5.2886655e-13 -3.019672e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029366 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002150416 estimated relative force accuracy = 6.4759141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.08868404 -1.3018368 -5892.956 -5892.9795 -11855.572 1.5024822e-09 7.6931396e-10 0.0046594472 -30.021071 -5815.8954 -5815.9185 -11700.539 1.4828347e-09 7.5925385e-10 0.0045985169 Loop time of 8.61e-07 on 1 procs for 0 steps with 432 atoms 580.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5025062 -8.2273612 -12.279589) to (9.5025062 8.2273612 12.279589) with tilt (-3.6165697e-14 5.2886655e-13 -3.019672e-06) triclinic box = (-9.5025062 -8.229414 -12.279589) to (9.5025062 8.229414 12.279589) with tilt (-3.6165697e-14 5.2886655e-13 -3.019672e-06) triclinic box = (-9.5025062 -8.229414 -12.282653) to (9.5025062 8.229414 12.282653) with tilt (-3.6165697e-14 5.2886655e-13 -3.019672e-06) triclinic box = (-9.5025062 -8.229414 -12.282653) to (9.5025062 8.229414 12.282653) with tilt (-3.617472e-14 5.2886655e-13 -3.019672e-06) triclinic box = (-9.5025062 -8.229414 -12.282653) to (9.5025062 8.229414 12.282653) with tilt (-3.617472e-14 5.289985e-13 -3.019672e-06) triclinic box = (-9.5025062 -8.229414 -12.282653) to (9.5025062 8.229414 12.282653) with tilt (-3.617472e-14 5.289985e-13 -3.0204254e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028006 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021519542 estimated relative force accuracy = 6.480546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.099736071 -1.301768 -6665.6838 -6665.7104 -12909.009 1.3699028e-09 8.3922241e-10 0.0044875345 -30.019483 -6578.5184 -6578.5447 -12740.202 1.351989e-09 8.2824813e-10 0.0044288523 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5048765 -8.229414 -12.282653) to (9.5048765 8.229414 12.282653) with tilt (-3.617472e-14 5.289985e-13 -3.0204254e-06) triclinic box = (-9.5048765 -8.2314667 -12.282653) to (9.5048765 8.2314667 12.282653) with tilt (-3.617472e-14 5.289985e-13 -3.0204254e-06) triclinic box = (-9.5048765 -8.2314667 -12.285717) to (9.5048765 8.2314667 12.285717) with tilt (-3.617472e-14 5.289985e-13 -3.0204254e-06) triclinic box = (-9.5048765 -8.2314667 -12.285717) to (9.5048765 8.2314667 12.285717) with tilt (-3.6183743e-14 5.289985e-13 -3.0204254e-06) triclinic box = (-9.5048765 -8.2314667 -12.285717) to (9.5048765 8.2314667 12.285717) with tilt (-3.6183743e-14 5.2913045e-13 -3.0204254e-06) triclinic box = (-9.5048765 -8.2314667 -12.285717) to (9.5048765 8.2314667 12.285717) with tilt (-3.6183743e-14 5.2913045e-13 -3.0211788e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026647 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021534931 estimated relative force accuracy = 6.4851805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.11078961 -1.3016916 -7437.4452 -7437.4762 -13961.136 1.2301024e-09 1.1881522e-09 0.0046409383 -30.017721 -7340.1877 -7340.2183 -13778.57 1.2140167e-09 1.172615e-09 0.00458025 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5072468 -8.2314667 -12.285717) to (9.5072468 8.2314667 12.285717) with tilt (-3.6183743e-14 5.2913045e-13 -3.0211788e-06) triclinic box = (-9.5072468 -8.2335195 -12.285717) to (9.5072468 8.2335195 12.285717) with tilt (-3.6183743e-14 5.2913045e-13 -3.0211788e-06) triclinic box = (-9.5072468 -8.2335195 -12.288781) to (9.5072468 8.2335195 12.288781) with tilt (-3.6183743e-14 5.2913045e-13 -3.0211788e-06) triclinic box = (-9.5072468 -8.2335195 -12.288781) to (9.5072468 8.2335195 12.288781) with tilt (-3.6192767e-14 5.2913045e-13 -3.0211788e-06) triclinic box = (-9.5072468 -8.2335195 -12.288781) to (9.5072468 8.2335195 12.288781) with tilt (-3.6192767e-14 5.292624e-13 -3.0211788e-06) triclinic box = (-9.5072468 -8.2335195 -12.288781) to (9.5072468 8.2335195 12.288781) with tilt (-3.6192767e-14 5.292624e-13 -3.0219323e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025288 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021550329 estimated relative force accuracy = 6.4898176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.12184475 -1.3016081 -8208.3173 -8208.3512 -15012.034 1.0904272e-09 1.6743195e-09 0.0049586341 -30.015796 -8100.9793 -8101.0128 -14815.726 1.076168e-09 1.6524249e-09 0.0048937913 Loop time of 3.186e-06 on 1 procs for 0 steps with 432 atoms 251.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.186e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5096171 -8.2335195 -12.288781) to (9.5096171 8.2335195 12.288781) with tilt (-3.6192767e-14 5.292624e-13 -3.0219323e-06) triclinic box = (-9.5096171 -8.2355722 -12.288781) to (9.5096171 8.2355722 12.288781) with tilt (-3.6192767e-14 5.292624e-13 -3.0219323e-06) triclinic box = (-9.5096171 -8.2355722 -12.291844) to (9.5096171 8.2355722 12.291844) with tilt (-3.6192767e-14 5.292624e-13 -3.0219323e-06) triclinic box = (-9.5096171 -8.2355722 -12.291844) to (9.5096171 8.2355722 12.291844) with tilt (-3.620179e-14 5.292624e-13 -3.0219323e-06) triclinic box = (-9.5096171 -8.2355722 -12.291844) to (9.5096171 8.2355722 12.291844) with tilt (-3.620179e-14 5.2939436e-13 -3.0219323e-06) triclinic box = (-9.5096171 -8.2355722 -12.291844) to (9.5096171 8.2355722 12.291844) with tilt (-3.620179e-14 5.2939436e-13 -3.0226857e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023929 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021565736 estimated relative force accuracy = 6.4944573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.1329013 -1.3015174 -8978.2603 -8978.2972 -16061.674 9.5875581e-10 2.2635754e-09 0.00439873 -30.013703 -8860.854 -8860.8904 -15851.64 9.4621841e-10 2.2339752e-09 0.004341209 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5119874 -8.2355722 -12.291844) to (9.5119874 8.2355722 12.291844) with tilt (-3.620179e-14 5.2939436e-13 -3.0226857e-06) triclinic box = (-9.5119874 -8.2376249 -12.291844) to (9.5119874 8.2376249 12.291844) with tilt (-3.620179e-14 5.2939436e-13 -3.0226857e-06) triclinic box = (-9.5119874 -8.2376249 -12.294908) to (9.5119874 8.2376249 12.294908) with tilt (-3.620179e-14 5.2939436e-13 -3.0226857e-06) triclinic box = (-9.5119874 -8.2376249 -12.294908) to (9.5119874 8.2376249 12.294908) with tilt (-3.6210814e-14 5.2939436e-13 -3.0226857e-06) triclinic box = (-9.5119874 -8.2376249 -12.294908) to (9.5119874 8.2376249 12.294908) with tilt (-3.6210814e-14 5.2952631e-13 -3.0226857e-06) triclinic box = (-9.5119874 -8.2376249 -12.294908) to (9.5119874 8.2376249 12.294908) with tilt (-3.6210814e-14 5.2952631e-13 -3.0234391e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702257 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021581151 estimated relative force accuracy = 6.4990995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.14395916 -1.3014194 -9747.2985 -9747.3395 -17110.059 8.066565e-10 2.6358802e-09 0.005068091 -30.011445 -9619.8357 -9619.8761 -16886.315 7.9610807e-10 2.6014115e-09 0.0050018169 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5143576 -8.2376249 -12.294908) to (9.5143576 8.2376249 12.294908) with tilt (-3.6210814e-14 5.2952631e-13 -3.0234391e-06) triclinic box = (-9.5143576 -8.2396777 -12.294908) to (9.5143576 8.2396777 12.294908) with tilt (-3.6210814e-14 5.2952631e-13 -3.0234391e-06) triclinic box = (-9.5143576 -8.2396777 -12.297972) to (9.5143576 8.2396777 12.297972) with tilt (-3.6210814e-14 5.2952631e-13 -3.0234391e-06) triclinic box = (-9.5143576 -8.2396777 -12.297972) to (9.5143576 8.2396777 12.297972) with tilt (-3.6219837e-14 5.2952631e-13 -3.0234391e-06) triclinic box = (-9.5143576 -8.2396777 -12.297972) to (9.5143576 8.2396777 12.297972) with tilt (-3.6219837e-14 5.2965826e-13 -3.0234391e-06) triclinic box = (-9.5143576 -8.2396777 -12.297972) to (9.5143576 8.2396777 12.297972) with tilt (-3.6219837e-14 5.2965826e-13 -3.0241925e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021211 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021596575 estimated relative force accuracy = 6.5037443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.15501869 -1.3013142 -10515.417 -10515.461 -18157.176 6.9636448e-10 3.0903557e-09 0.0045012186 -30.009018 -10377.909 -10377.954 -17919.739 6.8725831e-10 3.0499439e-09 0.0044423574 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5167279 -8.2396777 -12.297972) to (9.5167279 8.2396777 12.297972) with tilt (-3.6219837e-14 5.2965826e-13 -3.0241925e-06) triclinic box = (-9.5167279 -8.2417304 -12.297972) to (9.5167279 8.2417304 12.297972) with tilt (-3.6219837e-14 5.2965826e-13 -3.0241925e-06) triclinic box = (-9.5167279 -8.2417304 -12.301036) to (9.5167279 8.2417304 12.301036) with tilt (-3.6219837e-14 5.2965826e-13 -3.0241925e-06) triclinic box = (-9.5167279 -8.2417304 -12.301036) to (9.5167279 8.2417304 12.301036) with tilt (-3.622886e-14 5.2965826e-13 -3.0241925e-06) triclinic box = (-9.5167279 -8.2417304 -12.301036) to (9.5167279 8.2417304 12.301036) with tilt (-3.622886e-14 5.2979022e-13 -3.0241925e-06) triclinic box = (-9.5167279 -8.2417304 -12.301036) to (9.5167279 8.2417304 12.301036) with tilt (-3.622886e-14 5.2979022e-13 -3.0249459e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019852 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021612007 estimated relative force accuracy = 6.5083916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.16607957 -1.3012018 -11282.613 -11282.661 -19203.097 5.2960556e-10 3.491677e-09 0.0043760256 -30.006426 -11135.073 -11135.12 -18951.983 5.2268005e-10 3.4460172e-09 0.0043188015 Loop time of 9.32e-07 on 1 procs for 0 steps with 432 atoms 2360.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5190982 -8.2417304 -12.301036) to (9.5190982 8.2417304 12.301036) with tilt (-3.622886e-14 5.2979022e-13 -3.0249459e-06) triclinic box = (-9.5190982 -8.2437831 -12.301036) to (9.5190982 8.2437831 12.301036) with tilt (-3.622886e-14 5.2979022e-13 -3.0249459e-06) triclinic box = (-9.5190982 -8.2437831 -12.3041) to (9.5190982 8.2437831 12.3041) with tilt (-3.622886e-14 5.2979022e-13 -3.0249459e-06) triclinic box = (-9.5190982 -8.2437831 -12.3041) to (9.5190982 8.2437831 12.3041) with tilt (-3.6237884e-14 5.2979022e-13 -3.0249459e-06) triclinic box = (-9.5190982 -8.2437831 -12.3041) to (9.5190982 8.2437831 12.3041) with tilt (-3.6237884e-14 5.2992217e-13 -3.0249459e-06) triclinic box = (-9.5190982 -8.2437831 -12.3041) to (9.5190982 8.2437831 12.3041) with tilt (-3.6237884e-14 5.2992217e-13 -3.0256993e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018494 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021627447 estimated relative force accuracy = 6.5130416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.1771419 -1.3010822 -12048.919 -12048.97 -20247.71 3.6005147e-10 3.7666724e-09 0.0045747947 -30.003668 -11891.358 -11891.409 -19982.936 3.5534317e-10 3.7174166e-09 0.0045149714 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5214685 -8.2437831 -12.3041) to (9.5214685 8.2437831 12.3041) with tilt (-3.6237884e-14 5.2992217e-13 -3.0256993e-06) triclinic box = (-9.5214685 -8.2458359 -12.3041) to (9.5214685 8.2458359 12.3041) with tilt (-3.6237884e-14 5.2992217e-13 -3.0256993e-06) triclinic box = (-9.5214685 -8.2458359 -12.307163) to (9.5214685 8.2458359 12.307163) with tilt (-3.6237884e-14 5.2992217e-13 -3.0256993e-06) triclinic box = (-9.5214685 -8.2458359 -12.307163) to (9.5214685 8.2458359 12.307163) with tilt (-3.6246907e-14 5.2992217e-13 -3.0256993e-06) triclinic box = (-9.5214685 -8.2458359 -12.307163) to (9.5214685 8.2458359 12.307163) with tilt (-3.6246907e-14 5.3005412e-13 -3.0256993e-06) triclinic box = (-9.5214685 -8.2458359 -12.307163) to (9.5214685 8.2458359 12.307163) with tilt (-3.6246907e-14 5.3005412e-13 -3.0264527e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017135 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021642897 estimated relative force accuracy = 6.517694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.18820568 -1.3009553 -12814.317 -12814.371 -21291.097 1.359796e-10 3.7311109e-09 0.0046547874 -30.000743 -12646.748 -12646.801 -21012.679 1.3420143e-10 3.6823201e-09 0.004593918 Loop time of 1.342e-06 on 1 procs for 0 steps with 432 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.342e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5238388 -8.2458359 -12.307163) to (9.5238388 8.2458359 12.307163) with tilt (-3.6246907e-14 5.3005412e-13 -3.0264527e-06) triclinic box = (-9.5238388 -8.2478886 -12.307163) to (9.5238388 8.2478886 12.307163) with tilt (-3.6246907e-14 5.3005412e-13 -3.0264527e-06) triclinic box = (-9.5238388 -8.2478886 -12.310227) to (9.5238388 8.2478886 12.310227) with tilt (-3.6246907e-14 5.3005412e-13 -3.0264527e-06) triclinic box = (-9.5238388 -8.2478886 -12.310227) to (9.5238388 8.2478886 12.310227) with tilt (-3.625593e-14 5.3005412e-13 -3.0264527e-06) triclinic box = (-9.5238388 -8.2478886 -12.310227) to (9.5238388 8.2478886 12.310227) with tilt (-3.625593e-14 5.3018607e-13 -3.0264527e-06) triclinic box = (-9.5238388 -8.2478886 -12.310227) to (9.5238388 8.2478886 12.310227) with tilt (-3.625593e-14 5.3018607e-13 -3.0272061e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015777 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021658354 estimated relative force accuracy = 6.5223491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.19927092 -1.3008212 -13578.793 -13578.852 -22333.272 -7.8888233e-12 4.0401763e-09 0.0046385746 -29.99765 -13401.227 -13401.285 -22041.225 -7.7856632e-12 3.987344e-09 0.0045779172 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5262091 -8.2478886 -12.310227) to (9.5262091 8.2478886 12.310227) with tilt (-3.625593e-14 5.3018607e-13 -3.0272061e-06) triclinic box = (-9.5262091 -8.2499413 -12.310227) to (9.5262091 8.2499413 12.310227) with tilt (-3.625593e-14 5.3018607e-13 -3.0272061e-06) triclinic box = (-9.5262091 -8.2499413 -12.313291) to (9.5262091 8.2499413 12.313291) with tilt (-3.625593e-14 5.3018607e-13 -3.0272061e-06) triclinic box = (-9.5262091 -8.2499413 -12.313291) to (9.5262091 8.2499413 12.313291) with tilt (-3.6264954e-14 5.3018607e-13 -3.0272061e-06) triclinic box = (-9.5262091 -8.2499413 -12.313291) to (9.5262091 8.2499413 12.313291) with tilt (-3.6264954e-14 5.3031803e-13 -3.0272061e-06) triclinic box = (-9.5262091 -8.2499413 -12.313291) to (9.5262091 8.2499413 12.313291) with tilt (-3.6264954e-14 5.3031803e-13 -3.0279595e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014418 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021673821 estimated relative force accuracy = 6.5270067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.21033751 -1.30068 -14342.369 -14342.431 -23374.181 -1.6220454e-10 4.2011106e-09 0.0044789593 -29.994394 -14154.818 -14154.878 -23068.523 -1.6008344e-10 4.1461738e-09 0.0044203891 Loop time of 1.673e-06 on 1 procs for 0 steps with 432 atoms 538.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.673e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5285794 -8.2499413 -12.313291) to (9.5285794 8.2499413 12.313291) with tilt (-3.6264954e-14 5.3031803e-13 -3.0279595e-06) triclinic box = (-9.5285794 -8.2519941 -12.313291) to (9.5285794 8.2519941 12.313291) with tilt (-3.6264954e-14 5.3031803e-13 -3.0279595e-06) triclinic box = (-9.5285794 -8.2519941 -12.316355) to (9.5285794 8.2519941 12.316355) with tilt (-3.6264954e-14 5.3031803e-13 -3.0279595e-06) triclinic box = (-9.5285794 -8.2519941 -12.316355) to (9.5285794 8.2519941 12.316355) with tilt (-3.6273977e-14 5.3031803e-13 -3.0279595e-06) triclinic box = (-9.5285794 -8.2519941 -12.316355) to (9.5285794 8.2519941 12.316355) with tilt (-3.6273977e-14 5.3044998e-13 -3.0279595e-06) triclinic box = (-9.5285794 -8.2519941 -12.316355) to (9.5285794 8.2519941 12.316355) with tilt (-3.6273977e-14 5.3044998e-13 -3.028713e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2701306 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021689295 estimated relative force accuracy = 6.5316669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 681 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0.22140563 -1.3005313 -15105.034 -15105.099 -24413.842 -2.1866311e-10 4.354121e-09 0.0046301758 -29.990966 -14907.509 -14907.574 -24094.588 -2.1580371e-10 4.2971834e-09 0.0045696283 Loop time of 5.15e-06 on 1 procs for 0 steps with 432 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.15e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 36.6770079846381023 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4788032 -8.2519941 -12.316355) to (9.4788032 8.2519941 12.316355) with tilt (-3.6273977e-14 5.3044998e-13 -3.028713e-06) triclinic box = (-9.4788032 -8.2088866 -12.316355) to (9.4788032 8.2088866 12.316355) with tilt (-3.6273977e-14 5.3044998e-13 -3.028713e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6273977e-14 5.3044998e-13 -3.028713e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6084486e-14 5.3044998e-13 -3.028713e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6084486e-14 5.2767897e-13 -3.028713e-06) triclinic box = (-9.4788032 -8.2088866 -12.252015) to (9.4788032 8.2088866 12.252015) with tilt (-3.6084486e-14 5.2767897e-13 -3.0128913e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041603 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021366114 estimated relative force accuracy = 6.4343418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 681 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 681 0 -1.3021329 1103.1046 1103.1126 -2317.7061 -5.014668e-10 3.7393349e-09 0.0049005907 -30.027898 1088.6796 1088.6875 -2287.3981 -4.9490925e-10 3.6904366e-09 0.004836507 688 0 -1.3021412 -0.011950035 -0.012268241 0.0082528558 2.0933092e-11 9.1072575e-10 0.0019425409 -30.028089 -0.011793768 -0.012107812 0.0081449354 2.0659356e-11 8.9881643e-10 0.0019171388 Loop time of 0.0701766 on 1 procs for 7 steps with 432 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -30.0278978510098 -30.028089235976 -30.028089235976 Force two-norm initial, final = 306.68588 0.0020917443 Force max component initial, final = 254.42099 0.0013465219 Final line search alpha, max atom move = 0.037132705 5e-05 Iterations, force evaluations = 7 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034441 | 0.034441 | 0.034441 | 0.0 | 49.08 Bond | 0.0076861 | 0.0076861 | 0.0076861 | 0.0 | 10.95 Kspace | 0.011491 | 0.011491 | 0.011491 | 0.0 | 16.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002371 | 0.0002371 | 0.0002371 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9627e-05 | 2.9627e-05 | 2.9627e-05 | 0.0 | 0.04 Other | | 0.01629 | | | 23.22 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040871 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002137761 estimated relative force accuracy = 6.4378037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 688 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 688 0.035522192 -1.3021412 -0.0091492253 -0.0094666506 0.0077171168 5.6643499e-11 6.6259914e-10 0.0019425391 -30.028089 -0.0090295833 -0.0093428578 0.0076162022 5.5902787e-11 6.5393451e-10 0.0019171371 733 0.00030597917 -1.3021522 295.37706 295.38232 -3099.0833 4.3270814e-09 -4.9350505e-09 0.0057681206 -30.028343 291.51449 291.51969 -3058.5574 4.2704973e-09 -4.8705161e-09 0.0056926924 Loop time of 0.211267 on 1 procs for 45 steps with 432 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 = -30.0280891890455 -30.0283432932812 -30.0283432393308 Force two-norm initial, final = 13.89205 0.11106664 Force max component initial, final = 0.81916121 0.0070560473 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13608 | 0.13608 | 0.13608 | 0.0 | 64.41 Bond | 0.027638 | 0.027638 | 0.027638 | 0.0 | 13.08 Kspace | 0.045626 | 0.045626 | 0.045626 | 0.0 | 21.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012411 | 0.0012411 | 0.0012411 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000678 | | | 0.32 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-9.4338486 -8.2110098 -12.247058) to (9.4338486 8.2110098 12.247058) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4338486 -8.1699548 -12.247058) to (9.4338486 8.1699548 12.247058) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4338486 -8.1699548 -12.185823) to (9.4338486 8.1699548 12.185823) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4338486 -8.1699548 -12.185823) to (9.4338486 8.1699548 12.185823) with tilt (-3.9644863e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4338486 -8.1699548 -12.185823) to (9.4338486 8.1699548 12.185823) with tilt (-3.9644863e-14 5.5803101e-13 -2.9803468e-06) triclinic box = (-9.4338486 -8.1699548 -12.185823) to (9.4338486 8.1699548 12.185823) with tilt (-3.9644863e-14 5.5803101e-13 -2.9654451e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068087 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021073192 estimated relative force accuracy = 6.3461293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.22005953 -1.3009519 16077.087 16077.169 18473.909 4.4177736e-09 -5.7947001e-09 0.0059628523 -30.000663 15866.851 15866.932 18232.33 4.3600036e-09 -5.7189243e-09 0.0058848776 Loop time of 1.0861e-05 on 1 procs for 0 steps with 432 atoms 211.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.086e-05 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4362189 -8.1699548 -12.185823) to (9.4362189 8.1699548 12.185823) with tilt (-3.9644863e-14 5.5803101e-13 -2.9654451e-06) triclinic box = (-9.4362189 -8.1720075 -12.185823) to (9.4362189 8.1720075 12.185823) with tilt (-3.9644863e-14 5.5803101e-13 -2.9654451e-06) triclinic box = (-9.4362189 -8.1720075 -12.188885) to (9.4362189 8.1720075 12.188885) with tilt (-3.9644863e-14 5.5803101e-13 -2.9654451e-06) triclinic box = (-9.4362189 -8.1720075 -12.188885) to (9.4362189 8.1720075 12.188885) with tilt (-3.9654824e-14 5.5803101e-13 -2.9654451e-06) triclinic box = (-9.4362189 -8.1720075 -12.188885) to (9.4362189 8.1720075 12.188885) with tilt (-3.9654824e-14 5.5817122e-13 -2.9654451e-06) triclinic box = (-9.4362189 -8.1720075 -12.188885) to (9.4362189 8.1720075 12.188885) with tilt (-3.9654824e-14 5.5817122e-13 -2.9661902e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066725 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021088333 estimated relative force accuracy = 6.3506887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.20906987 -1.3009743 15309.695 15309.772 17383.672 4.4087061e-09 -6.0932002e-09 0.0061647301 -30.001181 15109.494 15109.57 17156.351 4.3510546e-09 -6.013521e-09 0.0060841155 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4385892 -8.1720075 -12.188885) to (9.4385892 8.1720075 12.188885) with tilt (-3.9654824e-14 5.5817122e-13 -2.9661902e-06) triclinic box = (-9.4385892 -8.1740603 -12.188885) to (9.4385892 8.1740603 12.188885) with tilt (-3.9654824e-14 5.5817122e-13 -2.9661902e-06) triclinic box = (-9.4385892 -8.1740603 -12.191946) to (9.4385892 8.1740603 12.191946) with tilt (-3.9654824e-14 5.5817122e-13 -2.9661902e-06) triclinic box = (-9.4385892 -8.1740603 -12.191946) to (9.4385892 8.1740603 12.191946) with tilt (-3.9664785e-14 5.5817122e-13 -2.9661902e-06) triclinic box = (-9.4385892 -8.1740603 -12.191946) to (9.4385892 8.1740603 12.191946) with tilt (-3.9664785e-14 5.5831143e-13 -2.9661902e-06) triclinic box = (-9.4385892 -8.1740603 -12.191946) to (9.4385892 8.1740603 12.191946) with tilt (-3.9664785e-14 5.5831143e-13 -2.9669352e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065364 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021103481 estimated relative force accuracy = 6.3552508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.19806736 -1.3011017 14510.809 14510.882 16293.774 4.3722479e-09 -6.2798902e-09 0.0060142728 -30.004118 14321.055 14321.128 16080.705 4.3150731e-09 -6.1977697e-09 0.0059356258 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4409595 -8.1740603 -12.191946) to (9.4409595 8.1740603 12.191946) with tilt (-3.9664785e-14 5.5831143e-13 -2.9669352e-06) triclinic box = (-9.4409595 -8.176113 -12.191946) to (9.4409595 8.176113 12.191946) with tilt (-3.9664785e-14 5.5831143e-13 -2.9669352e-06) triclinic box = (-9.4409595 -8.176113 -12.195008) to (9.4409595 8.176113 12.195008) with tilt (-3.9664785e-14 5.5831143e-13 -2.9669352e-06) triclinic box = (-9.4409595 -8.176113 -12.195008) to (9.4409595 8.176113 12.195008) with tilt (-3.9674746e-14 5.5831143e-13 -2.9669352e-06) triclinic box = (-9.4409595 -8.176113 -12.195008) to (9.4409595 8.176113 12.195008) with tilt (-3.9674746e-14 5.5845164e-13 -2.9669352e-06) triclinic box = (-9.4409595 -8.176113 -12.195008) to (9.4409595 8.176113 12.195008) with tilt (-3.9674746e-14 5.5845164e-13 -2.9676803e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064002 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021118639 estimated relative force accuracy = 6.3598153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.18706316 -1.3012217 13712.884 13712.954 15205.184 4.2708173e-09 -6.5006059e-09 0.006139988 -30.006886 13533.564 13533.633 15006.35 4.214969e-09 -6.4155992e-09 0.006059697 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4433299 -8.176113 -12.195008) to (9.4433299 8.176113 12.195008) with tilt (-3.9674746e-14 5.5845164e-13 -2.9676803e-06) triclinic box = (-9.4433299 -8.1781658 -12.195008) to (9.4433299 8.1781658 12.195008) with tilt (-3.9674746e-14 5.5845164e-13 -2.9676803e-06) triclinic box = (-9.4433299 -8.1781658 -12.19807) to (9.4433299 8.1781658 12.19807) with tilt (-3.9674746e-14 5.5845164e-13 -2.9676803e-06) triclinic box = (-9.4433299 -8.1781658 -12.19807) to (9.4433299 8.1781658 12.19807) with tilt (-3.9684707e-14 5.5845164e-13 -2.9676803e-06) triclinic box = (-9.4433299 -8.1781658 -12.19807) to (9.4433299 8.1781658 12.19807) with tilt (-3.9684707e-14 5.5859185e-13 -2.9676803e-06) triclinic box = (-9.4433299 -8.1781658 -12.19807) to (9.4433299 8.1781658 12.19807) with tilt (-3.9684707e-14 5.5859185e-13 -2.9684254e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062641 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021133804 estimated relative force accuracy = 6.3643824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.1760573 -1.3013347 12915.926 12915.992 14117.9 4.2843706e-09 -6.3855766e-09 0.0057839815 -30.009491 12747.028 12747.093 13933.284 4.2283451e-09 -6.3020741e-09 0.0057083459 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4457002 -8.1781658 -12.19807) to (9.4457002 8.1781658 12.19807) with tilt (-3.9684707e-14 5.5859185e-13 -2.9684254e-06) triclinic box = (-9.4457002 -8.1802185 -12.19807) to (9.4457002 8.1802185 12.19807) with tilt (-3.9684707e-14 5.5859185e-13 -2.9684254e-06) triclinic box = (-9.4457002 -8.1802185 -12.201132) to (9.4457002 8.1802185 12.201132) with tilt (-3.9684707e-14 5.5859185e-13 -2.9684254e-06) triclinic box = (-9.4457002 -8.1802185 -12.201132) to (9.4457002 8.1802185 12.201132) with tilt (-3.9694669e-14 5.5859185e-13 -2.9684254e-06) triclinic box = (-9.4457002 -8.1802185 -12.201132) to (9.4457002 8.1802185 12.201132) with tilt (-3.9694669e-14 5.5873206e-13 -2.9684254e-06) triclinic box = (-9.4457002 -8.1802185 -12.201132) to (9.4457002 8.1802185 12.201132) with tilt (-3.9694669e-14 5.5873206e-13 -2.9691705e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706128 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021148979 estimated relative force accuracy = 6.3689521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.16504979 -1.3014401 12119.969 12120.029 13032.005 4.3365708e-09 -6.2455911e-09 0.0060462857 -30.011922 11961.479 11961.539 12861.589 4.2798626e-09 -6.1639192e-09 0.00596722 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4480705 -8.1802185 -12.201132) to (9.4480705 8.1802185 12.201132) with tilt (-3.9694669e-14 5.5873206e-13 -2.9691705e-06) triclinic box = (-9.4480705 -8.1822713 -12.201132) to (9.4480705 8.1822713 12.201132) with tilt (-3.9694669e-14 5.5873206e-13 -2.9691705e-06) triclinic box = (-9.4480705 -8.1822713 -12.204193) to (9.4480705 8.1822713 12.204193) with tilt (-3.9694669e-14 5.5873206e-13 -2.9691705e-06) triclinic box = (-9.4480705 -8.1822713 -12.204193) to (9.4480705 8.1822713 12.204193) with tilt (-3.970463e-14 5.5873206e-13 -2.9691705e-06) triclinic box = (-9.4480705 -8.1822713 -12.204193) to (9.4480705 8.1822713 12.204193) with tilt (-3.970463e-14 5.5887227e-13 -2.9691705e-06) triclinic box = (-9.4480705 -8.1822713 -12.204193) to (9.4480705 8.1822713 12.204193) with tilt (-3.970463e-14 5.5887227e-13 -2.9699156e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059919 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021164161 estimated relative force accuracy = 6.3735243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.15404064 -1.3015384 11324.952 11325.01 11947.412 4.3921797e-09 -7.0084144e-09 0.0058831096 -30.014189 11176.859 11176.916 11791.179 4.3347444e-09 -6.9167672e-09 0.0058061778 Loop time of 1.032e-06 on 1 procs for 0 steps with 432 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4504408 -8.1822713 -12.204193) to (9.4504408 8.1822713 12.204193) with tilt (-3.970463e-14 5.5887227e-13 -2.9699156e-06) triclinic box = (-9.4504408 -8.1843241 -12.204193) to (9.4504408 8.1843241 12.204193) with tilt (-3.970463e-14 5.5887227e-13 -2.9699156e-06) triclinic box = (-9.4504408 -8.1843241 -12.207255) to (9.4504408 8.1843241 12.207255) with tilt (-3.970463e-14 5.5887227e-13 -2.9699156e-06) triclinic box = (-9.4504408 -8.1843241 -12.207255) to (9.4504408 8.1843241 12.207255) with tilt (-3.9714591e-14 5.5887227e-13 -2.9699156e-06) triclinic box = (-9.4504408 -8.1843241 -12.207255) to (9.4504408 8.1843241 12.207255) with tilt (-3.9714591e-14 5.5901247e-13 -2.9699156e-06) triclinic box = (-9.4504408 -8.1843241 -12.207255) to (9.4504408 8.1843241 12.207255) with tilt (-3.9714591e-14 5.5901247e-13 -2.9706607e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058557 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021179352 estimated relative force accuracy = 6.3780991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.14302978 -1.3016295 10530.907 10530.96 10864.117 4.392613e-09 -7.9123446e-09 0.0060464539 -30.01629 10393.197 10393.25 10722.05 4.3351719e-09 -7.8088769e-09 0.005967386 Loop time of 1.172e-06 on 1 procs for 0 steps with 432 atoms 341.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4528111 -8.1843241 -12.207255) to (9.4528111 8.1843241 12.207255) with tilt (-3.9714591e-14 5.5901247e-13 -2.9706607e-06) triclinic box = (-9.4528111 -8.1863768 -12.207255) to (9.4528111 8.1863768 12.207255) with tilt (-3.9714591e-14 5.5901247e-13 -2.9706607e-06) triclinic box = (-9.4528111 -8.1863768 -12.210317) to (9.4528111 8.1863768 12.210317) with tilt (-3.9714591e-14 5.5901247e-13 -2.9706607e-06) triclinic box = (-9.4528111 -8.1863768 -12.210317) to (9.4528111 8.1863768 12.210317) with tilt (-3.9724552e-14 5.5901247e-13 -2.9706607e-06) triclinic box = (-9.4528111 -8.1863768 -12.210317) to (9.4528111 8.1863768 12.210317) with tilt (-3.9724552e-14 5.5915268e-13 -2.9706607e-06) triclinic box = (-9.4528111 -8.1863768 -12.210317) to (9.4528111 8.1863768 12.210317) with tilt (-3.9724552e-14 5.5915268e-13 -2.9714058e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057196 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021194552 estimated relative force accuracy = 6.3826764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.13201731 -1.3017132 9737.8391 9737.8889 9782.1779 4.5120264e-09 -8.8896453e-09 0.0058575524 -30.018219 9610.5 9610.5492 9654.259 4.4530239e-09 -8.7733978e-09 0.0057809547 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4551814 -8.1863768 -12.210317) to (9.4551814 8.1863768 12.210317) with tilt (-3.9724552e-14 5.5915268e-13 -2.9714058e-06) triclinic box = (-9.4551814 -8.1884296 -12.210317) to (9.4551814 8.1884296 12.210317) with tilt (-3.9724552e-14 5.5915268e-13 -2.9714058e-06) triclinic box = (-9.4551814 -8.1884296 -12.213379) to (9.4551814 8.1884296 12.213379) with tilt (-3.9724552e-14 5.5915268e-13 -2.9714058e-06) triclinic box = (-9.4551814 -8.1884296 -12.213379) to (9.4551814 8.1884296 12.213379) with tilt (-3.9734513e-14 5.5915268e-13 -2.9714058e-06) triclinic box = (-9.4551814 -8.1884296 -12.213379) to (9.4551814 8.1884296 12.213379) with tilt (-3.9734513e-14 5.5929289e-13 -2.9714058e-06) triclinic box = (-9.4551814 -8.1884296 -12.213379) to (9.4551814 8.1884296 12.213379) with tilt (-3.9734513e-14 5.5929289e-13 -2.9721509e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055836 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002120976 estimated relative force accuracy = 6.3872562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.12100321 -1.3017897 8945.7154 8945.7612 8701.5637 4.5246273e-09 -9.1324426e-09 0.0059708822 -30.019984 8828.7347 8828.7799 8587.7757 4.46546e-09 -9.0130201e-09 0.0058928026 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4575517 -8.1884296 -12.213379) to (9.4575517 8.1884296 12.213379) with tilt (-3.9734513e-14 5.5929289e-13 -2.9721509e-06) triclinic box = (-9.4575517 -8.1904823 -12.213379) to (9.4575517 8.1904823 12.213379) with tilt (-3.9734513e-14 5.5929289e-13 -2.9721509e-06) triclinic box = (-9.4575517 -8.1904823 -12.21644) to (9.4575517 8.1904823 12.21644) with tilt (-3.9734513e-14 5.5929289e-13 -2.9721509e-06) triclinic box = (-9.4575517 -8.1904823 -12.21644) to (9.4575517 8.1904823 12.21644) with tilt (-3.9744474e-14 5.5929289e-13 -2.9721509e-06) triclinic box = (-9.4575517 -8.1904823 -12.21644) to (9.4575517 8.1904823 12.21644) with tilt (-3.9744474e-14 5.594331e-13 -2.9721509e-06) triclinic box = (-9.4575517 -8.1904823 -12.21644) to (9.4575517 8.1904823 12.21644) with tilt (-3.9744474e-14 5.594331e-13 -2.9728959e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054475 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021224977 estimated relative force accuracy = 6.3918387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.10998746 -1.3018591 8154.546 8154.5875 7622.2114 4.5380242e-09 -8.9343344e-09 0.0064301269 -30.021583 8047.9111 8047.9521 7522.5377 4.4786817e-09 -8.8175025e-09 0.0063460418 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.459922 -8.1904823 -12.21644) to (9.459922 8.1904823 12.21644) with tilt (-3.9744474e-14 5.594331e-13 -2.9728959e-06) triclinic box = (-9.459922 -8.1925351 -12.21644) to (9.459922 8.1925351 12.21644) with tilt (-3.9744474e-14 5.594331e-13 -2.9728959e-06) triclinic box = (-9.459922 -8.1925351 -12.219502) to (9.459922 8.1925351 12.219502) with tilt (-3.9744474e-14 5.594331e-13 -2.9728959e-06) triclinic box = (-9.459922 -8.1925351 -12.219502) to (9.459922 8.1925351 12.219502) with tilt (-3.9754435e-14 5.594331e-13 -2.9728959e-06) triclinic box = (-9.459922 -8.1925351 -12.219502) to (9.459922 8.1925351 12.219502) with tilt (-3.9754435e-14 5.5957331e-13 -2.9728959e-06) triclinic box = (-9.459922 -8.1925351 -12.219502) to (9.459922 8.1925351 12.219502) with tilt (-3.9754435e-14 5.5957331e-13 -2.973641e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053114 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021240202 estimated relative force accuracy = 6.3964237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.098970051 -1.3019208 7364.3746 7364.4122 6544.2499 4.4994992e-09 -8.7031273e-09 0.0056082119 -30.023007 7268.0727 7268.1098 6458.6725 4.4406605e-09 -8.5893189e-09 0.0055348748 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4622924 -8.1925351 -12.219502) to (9.4622924 8.1925351 12.219502) with tilt (-3.9754435e-14 5.5957331e-13 -2.973641e-06) triclinic box = (-9.4622924 -8.1945878 -12.219502) to (9.4622924 8.1945878 12.219502) with tilt (-3.9754435e-14 5.5957331e-13 -2.973641e-06) triclinic box = (-9.4622924 -8.1945878 -12.222564) to (9.4622924 8.1945878 12.222564) with tilt (-3.9754435e-14 5.5957331e-13 -2.973641e-06) triclinic box = (-9.4622924 -8.1945878 -12.222564) to (9.4622924 8.1945878 12.222564) with tilt (-3.9764396e-14 5.5957331e-13 -2.973641e-06) triclinic box = (-9.4622924 -8.1945878 -12.222564) to (9.4622924 8.1945878 12.222564) with tilt (-3.9764396e-14 5.5971352e-13 -2.973641e-06) triclinic box = (-9.4622924 -8.1945878 -12.222564) to (9.4622924 8.1945878 12.222564) with tilt (-3.9764396e-14 5.5971352e-13 -2.9743861e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051753 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021255435 estimated relative force accuracy = 6.4010112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.087951068 -1.3019757 6575.1032 6575.1388 5467.5373 4.4965939e-09 -9.1357408e-09 0.0059175286 -30.024274 6489.1224 6489.1575 5396.0398 4.4377932e-09 -9.0162751e-09 0.0058401467 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4646627 -8.1945878 -12.222564) to (9.4646627 8.1945878 12.222564) with tilt (-3.9764396e-14 5.5971352e-13 -2.9743861e-06) triclinic box = (-9.4646627 -8.1966406 -12.222564) to (9.4646627 8.1966406 12.222564) with tilt (-3.9764396e-14 5.5971352e-13 -2.9743861e-06) triclinic box = (-9.4646627 -8.1966406 -12.225626) to (9.4646627 8.1966406 12.225626) with tilt (-3.9764396e-14 5.5971352e-13 -2.9743861e-06) triclinic box = (-9.4646627 -8.1966406 -12.225626) to (9.4646627 8.1966406 12.225626) with tilt (-3.9774357e-14 5.5971352e-13 -2.9743861e-06) triclinic box = (-9.4646627 -8.1966406 -12.225626) to (9.4646627 8.1966406 12.225626) with tilt (-3.9774357e-14 5.5985373e-13 -2.9743861e-06) triclinic box = (-9.4646627 -8.1966406 -12.225626) to (9.4646627 8.1966406 12.225626) with tilt (-3.9774357e-14 5.5985373e-13 -2.9751312e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050393 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021270677 estimated relative force accuracy = 6.4056013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.076930515 -1.302023 5786.8368 5786.867 4392.159 4.4486481e-09 -9.777992e-09 0.0059403546 -30.025364 5711.1638 5711.1937 4334.7239 4.3904743e-09 -9.6501278e-09 0.0058626741 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.467033 -8.1966406 -12.225626) to (9.467033 8.1966406 12.225626) with tilt (-3.9774357e-14 5.5985373e-13 -2.9751312e-06) triclinic box = (-9.467033 -8.1986933 -12.225626) to (9.467033 8.1986933 12.225626) with tilt (-3.9774357e-14 5.5985373e-13 -2.9751312e-06) triclinic box = (-9.467033 -8.1986933 -12.228687) to (9.467033 8.1986933 12.228687) with tilt (-3.9774357e-14 5.5985373e-13 -2.9751312e-06) triclinic box = (-9.467033 -8.1986933 -12.228687) to (9.467033 8.1986933 12.228687) with tilt (-3.9784318e-14 5.5985373e-13 -2.9751312e-06) triclinic box = (-9.467033 -8.1986933 -12.228687) to (9.467033 8.1986933 12.228687) with tilt (-3.9784318e-14 5.5999394e-13 -2.9751312e-06) triclinic box = (-9.467033 -8.1986933 -12.228687) to (9.467033 8.1986933 12.228687) with tilt (-3.9784318e-14 5.5999394e-13 -2.9758763e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049032 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021285928 estimated relative force accuracy = 6.410194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.065908229 -1.3020633 4999.4916 4999.5188 3318.0957 4.5578788e-09 -1.03923e-08 0.0057781573 -30.026294 4934.1146 4934.1414 3274.7059 4.4982766e-09 -1.0256403e-08 0.0057025979 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4694033 -8.1986933 -12.228687) to (9.4694033 8.1986933 12.228687) with tilt (-3.9784318e-14 5.5999394e-13 -2.9758763e-06) triclinic box = (-9.4694033 -8.2007461 -12.228687) to (9.4694033 8.2007461 12.228687) with tilt (-3.9784318e-14 5.5999394e-13 -2.9758763e-06) triclinic box = (-9.4694033 -8.2007461 -12.231749) to (9.4694033 8.2007461 12.231749) with tilt (-3.9784318e-14 5.5999394e-13 -2.9758763e-06) triclinic box = (-9.4694033 -8.2007461 -12.231749) to (9.4694033 8.2007461 12.231749) with tilt (-3.9794279e-14 5.5999394e-13 -2.9758763e-06) triclinic box = (-9.4694033 -8.2007461 -12.231749) to (9.4694033 8.2007461 12.231749) with tilt (-3.9794279e-14 5.6013414e-13 -2.9758763e-06) triclinic box = (-9.4694033 -8.2007461 -12.231749) to (9.4694033 8.2007461 12.231749) with tilt (-3.9794279e-14 5.6013414e-13 -2.9766214e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047672 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021301187 estimated relative force accuracy = 6.4147892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.054884393 -1.3020962 4213.1141 4213.1366 2245.3171 4.6909756e-09 -1.0697493e-08 0.0058024528 -30.027052 4158.0203 4158.0425 2215.9557 4.6296329e-09 -1.0557605e-08 0.0057265757 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4717736 -8.2007461 -12.231749) to (9.4717736 8.2007461 12.231749) with tilt (-3.9794279e-14 5.6013414e-13 -2.9766214e-06) triclinic box = (-9.4717736 -8.2027988 -12.231749) to (9.4717736 8.2027988 12.231749) with tilt (-3.9794279e-14 5.6013414e-13 -2.9766214e-06) triclinic box = (-9.4717736 -8.2027988 -12.234811) to (9.4717736 8.2027988 12.234811) with tilt (-3.9794279e-14 5.6013414e-13 -2.9766214e-06) triclinic box = (-9.4717736 -8.2027988 -12.234811) to (9.4717736 8.2027988 12.234811) with tilt (-3.980424e-14 5.6013414e-13 -2.9766214e-06) triclinic box = (-9.4717736 -8.2027988 -12.234811) to (9.4717736 8.2027988 12.234811) with tilt (-3.980424e-14 5.6027435e-13 -2.9766214e-06) triclinic box = (-9.4717736 -8.2027988 -12.234811) to (9.4717736 8.2027988 12.234811) with tilt (-3.980424e-14 5.6027435e-13 -2.9773665e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046311 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021316455 estimated relative force accuracy = 6.419387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.043859073 -1.302122 3427.6709 3427.6902 1173.8366 4.8204529e-09 -1.1281851e-08 0.0058904179 -30.027647 3382.8482 3382.8672 1158.4867 4.7574171e-09 -1.1134321e-08 0.0058133905 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4741439 -8.2027988 -12.234811) to (9.4741439 8.2027988 12.234811) with tilt (-3.980424e-14 5.6027435e-13 -2.9773665e-06) triclinic box = (-9.4741439 -8.2048516 -12.234811) to (9.4741439 8.2048516 12.234811) with tilt (-3.980424e-14 5.6027435e-13 -2.9773665e-06) triclinic box = (-9.4741439 -8.2048516 -12.237873) to (9.4741439 8.2048516 12.237873) with tilt (-3.980424e-14 5.6027435e-13 -2.9773665e-06) triclinic box = (-9.4741439 -8.2048516 -12.237873) to (9.4741439 8.2048516 12.237873) with tilt (-3.9814201e-14 5.6027435e-13 -2.9773665e-06) triclinic box = (-9.4741439 -8.2048516 -12.237873) to (9.4741439 8.2048516 12.237873) with tilt (-3.9814201e-14 5.6041456e-13 -2.9773665e-06) triclinic box = (-9.4741439 -8.2048516 -12.237873) to (9.4741439 8.2048516 12.237873) with tilt (-3.9814201e-14 5.6041456e-13 -2.9781115e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044951 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021331731 estimated relative force accuracy = 6.4239873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.032832008 -1.3021403 2643.1982 2643.2126 103.69648 4.8748382e-09 -1.1700147e-08 0.0058079621 -30.028069 2608.6338 2608.648 102.34047 4.8110913e-09 -1.1547147e-08 0.005732013 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4765142 -8.2048516 -12.237873) to (9.4765142 8.2048516 12.237873) with tilt (-3.9814201e-14 5.6041456e-13 -2.9781115e-06) triclinic box = (-9.4765142 -8.2069043 -12.237873) to (9.4765142 8.2069043 12.237873) with tilt (-3.9814201e-14 5.6041456e-13 -2.9781115e-06) triclinic box = (-9.4765142 -8.2069043 -12.240935) to (9.4765142 8.2069043 12.240935) with tilt (-3.9814201e-14 5.6041456e-13 -2.9781115e-06) triclinic box = (-9.4765142 -8.2069043 -12.240935) to (9.4765142 8.2069043 12.240935) with tilt (-3.9824162e-14 5.6041456e-13 -2.9781115e-06) triclinic box = (-9.4765142 -8.2069043 -12.240935) to (9.4765142 8.2069043 12.240935) with tilt (-3.9824162e-14 5.6055477e-13 -2.9781115e-06) triclinic box = (-9.4765142 -8.2069043 -12.240935) to (9.4765142 8.2069043 12.240935) with tilt (-3.9824162e-14 5.6055477e-13 -2.9788566e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043591 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021347015 estimated relative force accuracy = 6.4285902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.02180343 -1.3021514 1859.6562 1859.6678 -965.19466 4.9375307e-09 -1.2147824e-08 0.0059874598 -30.028325 1835.338 1835.3494 -952.57306 4.8729639e-09 -1.198897e-08 0.0059091633 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 atoms 616.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4788846 -8.2069043 -12.240935) to (9.4788846 8.2069043 12.240935) with tilt (-3.9824162e-14 5.6055477e-13 -2.9788566e-06) triclinic box = (-9.4788846 -8.2089571 -12.240935) to (9.4788846 8.2089571 12.240935) with tilt (-3.9824162e-14 5.6055477e-13 -2.9788566e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9824162e-14 5.6055477e-13 -2.9788566e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6055477e-13 -2.9788566e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6069498e-13 -2.9788566e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6069498e-13 -2.9796017e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042231 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021362308 estimated relative force accuracy = 6.4331956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.010773269 -1.3021555 1077.033 1077.0417 -2032.7947 5.0174644e-09 -1.3172417e-08 0.0057610356 -30.02842 1062.9489 1062.9575 -2006.2124 4.9518524e-09 -1.3000165e-08 0.0056857001 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4812549 -8.2089571 -12.243996) to (9.4812549 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6069498e-13 -2.9796017e-06) triclinic box = (-9.4812549 -8.2110098 -12.243996) to (9.4812549 8.2110098 12.243996) with tilt (-3.9834123e-14 5.6069498e-13 -2.9796017e-06) triclinic box = (-9.4812549 -8.2110098 -12.247058) to (9.4812549 8.2110098 12.247058) with tilt (-3.9834123e-14 5.6069498e-13 -2.9796017e-06) triclinic box = (-9.4812549 -8.2110098 -12.247058) to (9.4812549 8.2110098 12.247058) with tilt (-3.9844084e-14 5.6069498e-13 -2.9796017e-06) triclinic box = (-9.4812549 -8.2110098 -12.247058) to (9.4812549 8.2110098 12.247058) with tilt (-3.9844084e-14 5.6083519e-13 -2.9796017e-06) triclinic box = (-9.4812549 -8.2110098 -12.247058) to (9.4812549 8.2110098 12.247058) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040871 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002137761 estimated relative force accuracy = 6.4378037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.00030597917 -1.3021522 295.37706 295.38232 -3099.0833 5.1355374e-09 -1.3935238e-08 0.0057681163 -30.028343 291.51449 291.51969 -3058.5574 5.0683813e-09 -1.375301e-08 0.0056926882 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4836252 -8.2110098 -12.247058) to (9.4836252 8.2110098 12.247058) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4836252 -8.2130626 -12.247058) to (9.4836252 8.2130626 12.247058) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4836252 -8.2130626 -12.25012) to (9.4836252 8.2130626 12.25012) with tilt (-3.9844084e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4836252 -8.2130626 -12.25012) to (9.4836252 8.2130626 12.25012) with tilt (-3.9854045e-14 5.6083519e-13 -2.9803468e-06) triclinic box = (-9.4836252 -8.2130626 -12.25012) to (9.4836252 8.2130626 12.25012) with tilt (-3.9854045e-14 5.609754e-13 -2.9803468e-06) triclinic box = (-9.4836252 -8.2130626 -12.25012) to (9.4836252 8.2130626 12.25012) with tilt (-3.9854045e-14 5.609754e-13 -2.9810919e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039511 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002139292 estimated relative force accuracy = 6.4424142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.011338977 -1.3021415 -485.32736 -485.32617 -4164.0681 5.2697292e-09 -1.4878638e-08 0.005541271 -30.028097 -478.98086 -478.97968 -4109.6157 5.2008183e-09 -1.4684074e-08 0.0054688093 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4859955 -8.2130626 -12.25012) to (9.4859955 8.2130626 12.25012) with tilt (-3.9854045e-14 5.609754e-13 -2.9810919e-06) triclinic box = (-9.4859955 -8.2151153 -12.25012) to (9.4859955 8.2151153 12.25012) with tilt (-3.9854045e-14 5.609754e-13 -2.9810919e-06) triclinic box = (-9.4859955 -8.2151153 -12.253182) to (9.4859955 8.2151153 12.253182) with tilt (-3.9854045e-14 5.609754e-13 -2.9810919e-06) triclinic box = (-9.4859955 -8.2151153 -12.253182) to (9.4859955 8.2151153 12.253182) with tilt (-3.9864006e-14 5.609754e-13 -2.9810919e-06) triclinic box = (-9.4859955 -8.2151153 -12.253182) to (9.4859955 8.2151153 12.253182) with tilt (-3.9864006e-14 5.6111561e-13 -2.9810919e-06) triclinic box = (-9.4859955 -8.2151153 -12.253182) to (9.4859955 8.2151153 12.253182) with tilt (-3.9864006e-14 5.6111561e-13 -2.981837e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038151 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021408238 estimated relative force accuracy = 6.4470274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.022373538 -1.302124 -1265.155 -1265.1573 -5227.826 5.3691915e-09 -1.5859861e-08 0.0059876504 -30.027693 -1248.6109 -1248.6131 -5159.4631 5.29898e-09 -1.5652466e-08 0.0059093515 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 atoms 1108.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4883658 -8.2151153 -12.253182) to (9.4883658 8.2151153 12.253182) with tilt (-3.9864006e-14 5.6111561e-13 -2.981837e-06) triclinic box = (-9.4883658 -8.2171681 -12.253182) to (9.4883658 8.2171681 12.253182) with tilt (-3.9864006e-14 5.6111561e-13 -2.981837e-06) triclinic box = (-9.4883658 -8.2171681 -12.256243) to (9.4883658 8.2171681 12.256243) with tilt (-3.9864006e-14 5.6111561e-13 -2.981837e-06) triclinic box = (-9.4883658 -8.2171681 -12.256243) to (9.4883658 8.2171681 12.256243) with tilt (-3.9873967e-14 5.6111561e-13 -2.981837e-06) triclinic box = (-9.4883658 -8.2171681 -12.256243) to (9.4883658 8.2171681 12.256243) with tilt (-3.9873967e-14 5.6125582e-13 -2.981837e-06) triclinic box = (-9.4883658 -8.2171681 -12.256243) to (9.4883658 8.2171681 12.256243) with tilt (-3.9873967e-14 5.6125582e-13 -2.9825821e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036791 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021423565 estimated relative force accuracy = 6.4516431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.033409537 -1.3020987 -2043.9741 -2043.9803 -6290.2432 5.5671094e-09 -1.7043097e-08 0.0055234393 -30.027111 -2017.2456 -2017.2517 -6207.9874 5.4943098e-09 -1.6820229e-08 0.0054512108 Loop time of 1.062e-06 on 1 procs for 0 steps with 432 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4907361 -8.2171681 -12.256243) to (9.4907361 8.2171681 12.256243) with tilt (-3.9873967e-14 5.6125582e-13 -2.9825821e-06) triclinic box = (-9.4907361 -8.2192208 -12.256243) to (9.4907361 8.2192208 12.256243) with tilt (-3.9873967e-14 5.6125582e-13 -2.9825821e-06) triclinic box = (-9.4907361 -8.2192208 -12.259305) to (9.4907361 8.2192208 12.259305) with tilt (-3.9873967e-14 5.6125582e-13 -2.9825821e-06) triclinic box = (-9.4907361 -8.2192208 -12.259305) to (9.4907361 8.2192208 12.259305) with tilt (-3.9883928e-14 5.6125582e-13 -2.9825821e-06) triclinic box = (-9.4907361 -8.2192208 -12.259305) to (9.4907361 8.2192208 12.259305) with tilt (-3.9883928e-14 5.6139602e-13 -2.9825821e-06) triclinic box = (-9.4907361 -8.2192208 -12.259305) to (9.4907361 8.2192208 12.259305) with tilt (-3.9883928e-14 5.6139602e-13 -2.9833272e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035432 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021438901 estimated relative force accuracy = 6.4562613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.044447117 -1.3020666 -2821.8854 -2821.896 -7351.3955 5.7382842e-09 -1.7604984e-08 0.0059494624 -30.026368 -2784.9843 -2784.9948 -7255.2633 5.6632461e-09 -1.7374768e-08 0.0058716629 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4931064 -8.2192208 -12.259305) to (9.4931064 8.2192208 12.259305) with tilt (-3.9883928e-14 5.6139602e-13 -2.9833272e-06) triclinic box = (-9.4931064 -8.2212736 -12.259305) to (9.4931064 8.2212736 12.259305) with tilt (-3.9883928e-14 5.6139602e-13 -2.9833272e-06) triclinic box = (-9.4931064 -8.2212736 -12.262367) to (9.4931064 8.2212736 12.262367) with tilt (-3.9883928e-14 5.6139602e-13 -2.9833272e-06) triclinic box = (-9.4931064 -8.2212736 -12.262367) to (9.4931064 8.2212736 12.262367) with tilt (-3.9893889e-14 5.6139602e-13 -2.9833272e-06) triclinic box = (-9.4931064 -8.2212736 -12.262367) to (9.4931064 8.2212736 12.262367) with tilt (-3.9893889e-14 5.6153623e-13 -2.9833272e-06) triclinic box = (-9.4931064 -8.2212736 -12.262367) to (9.4931064 8.2212736 12.262367) with tilt (-3.9893889e-14 5.6153623e-13 -2.9840722e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034072 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021454245 estimated relative force accuracy = 6.4608821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.05548636 -1.3020271 -3598.8997 -3598.9135 -8411.3005 5.9183492e-09 -1.8057142e-08 0.0056339827 -30.025458 -3551.8379 -3551.8514 -8301.3082 5.8409565e-09 -1.7821014e-08 0.0055603086 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4954768 -8.2212736 -12.262367) to (9.4954768 8.2212736 12.262367) with tilt (-3.9893889e-14 5.6153623e-13 -2.9840722e-06) triclinic box = (-9.4954768 -8.2233263 -12.262367) to (9.4954768 8.2233263 12.262367) with tilt (-3.9893889e-14 5.6153623e-13 -2.9840722e-06) triclinic box = (-9.4954768 -8.2233263 -12.265429) to (9.4954768 8.2233263 12.265429) with tilt (-3.9893889e-14 5.6153623e-13 -2.9840722e-06) triclinic box = (-9.4954768 -8.2233263 -12.265429) to (9.4954768 8.2233263 12.265429) with tilt (-3.990385e-14 5.6153623e-13 -2.9840722e-06) triclinic box = (-9.4954768 -8.2233263 -12.265429) to (9.4954768 8.2233263 12.265429) with tilt (-3.990385e-14 5.6167644e-13 -2.9840722e-06) triclinic box = (-9.4954768 -8.2233263 -12.265429) to (9.4954768 8.2233263 12.265429) with tilt (-3.990385e-14 5.6167644e-13 -2.9848173e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032713 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021469597 estimated relative force accuracy = 6.4655055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.06652702 -1.3019804 -4374.9566 -4374.9737 -9469.8958 6.1110887e-09 -1.8370935e-08 0.005906858 -30.024381 -4317.7465 -4317.7633 -9346.0605 6.0311757e-09 -1.8130703e-08 0.0058296156 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 434.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4978471 -8.2233263 -12.265429) to (9.4978471 8.2233263 12.265429) with tilt (-3.990385e-14 5.6167644e-13 -2.9848173e-06) triclinic box = (-9.4978471 -8.2253791 -12.265429) to (9.4978471 8.2253791 12.265429) with tilt (-3.990385e-14 5.6167644e-13 -2.9848173e-06) triclinic box = (-9.4978471 -8.2253791 -12.26849) to (9.4978471 8.2253791 12.26849) with tilt (-3.990385e-14 5.6167644e-13 -2.9848173e-06) triclinic box = (-9.4978471 -8.2253791 -12.26849) to (9.4978471 8.2253791 12.26849) with tilt (-3.9913811e-14 5.6167644e-13 -2.9848173e-06) triclinic box = (-9.4978471 -8.2253791 -12.26849) to (9.4978471 8.2253791 12.26849) with tilt (-3.9913811e-14 5.6181665e-13 -2.9848173e-06) triclinic box = (-9.4978471 -8.2253791 -12.26849) to (9.4978471 8.2253791 12.26849) with tilt (-3.9913811e-14 5.6181665e-13 -2.9855624e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031353 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021484959 estimated relative force accuracy = 6.4701315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.077569201 -1.3019264 -5150.0718 -5150.0918 -10527.232 6.2846257e-09 -1.9241153e-08 0.0056786219 -30.023136 -5082.7257 -5082.7454 -10389.571 6.2024434e-09 -1.8989542e-08 0.0056043641 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5002174 -8.2253791 -12.26849) to (9.5002174 8.2253791 12.26849) with tilt (-3.9913811e-14 5.6181665e-13 -2.9855624e-06) triclinic box = (-9.5002174 -8.2274319 -12.26849) to (9.5002174 8.2274319 12.26849) with tilt (-3.9913811e-14 5.6181665e-13 -2.9855624e-06) triclinic box = (-9.5002174 -8.2274319 -12.271552) to (9.5002174 8.2274319 12.271552) with tilt (-3.9913811e-14 5.6181665e-13 -2.9855624e-06) triclinic box = (-9.5002174 -8.2274319 -12.271552) to (9.5002174 8.2274319 12.271552) with tilt (-3.9923772e-14 5.6181665e-13 -2.9855624e-06) triclinic box = (-9.5002174 -8.2274319 -12.271552) to (9.5002174 8.2274319 12.271552) with tilt (-3.9923772e-14 5.6195686e-13 -2.9855624e-06) triclinic box = (-9.5002174 -8.2274319 -12.271552) to (9.5002174 8.2274319 12.271552) with tilt (-3.9923772e-14 5.6195686e-13 -2.9863075e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029994 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021500328 estimated relative force accuracy = 6.47476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.088612903 -1.3018652 -5924.2842 -5924.3094 -11583.304 6.4562817e-09 -2.0106524e-08 0.0058010617 -30.021725 -5846.814 -5846.8388 -11431.833 6.3718546e-09 -1.9843597e-08 0.0057252028 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5025877 -8.2274319 -12.271552) to (9.5025877 8.2274319 12.271552) with tilt (-3.9923772e-14 5.6195686e-13 -2.9863075e-06) triclinic box = (-9.5025877 -8.2294846 -12.271552) to (9.5025877 8.2294846 12.271552) with tilt (-3.9923772e-14 5.6195686e-13 -2.9863075e-06) triclinic box = (-9.5025877 -8.2294846 -12.274614) to (9.5025877 8.2294846 12.274614) with tilt (-3.9923772e-14 5.6195686e-13 -2.9863075e-06) triclinic box = (-9.5025877 -8.2294846 -12.274614) to (9.5025877 8.2294846 12.274614) with tilt (-3.9933733e-14 5.6195686e-13 -2.9863075e-06) triclinic box = (-9.5025877 -8.2294846 -12.274614) to (9.5025877 8.2294846 12.274614) with tilt (-3.9933733e-14 5.6209707e-13 -2.9863075e-06) triclinic box = (-9.5025877 -8.2294846 -12.274614) to (9.5025877 8.2294846 12.274614) with tilt (-3.9933733e-14 5.6209707e-13 -2.9870526e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028635 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021515706 estimated relative force accuracy = 6.479391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.099658199 -1.3017968 -6697.5777 -6697.6064 -12638.102 6.6246101e-09 -2.040499e-08 0.0054574037 -30.020148 -6609.9952 -6610.0236 -12472.837 6.5379819e-09 -2.0138159e-08 0.0053860387 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.504958 -8.2294846 -12.274614) to (9.504958 8.2294846 12.274614) with tilt (-3.9933733e-14 5.6209707e-13 -2.9870526e-06) triclinic box = (-9.504958 -8.2315374 -12.274614) to (9.504958 8.2315374 12.274614) with tilt (-3.9933733e-14 5.6209707e-13 -2.9870526e-06) triclinic box = (-9.504958 -8.2315374 -12.277676) to (9.504958 8.2315374 12.277676) with tilt (-3.9933733e-14 5.6209707e-13 -2.9870526e-06) triclinic box = (-9.504958 -8.2315374 -12.277676) to (9.504958 8.2315374 12.277676) with tilt (-3.9943694e-14 5.6209707e-13 -2.9870526e-06) triclinic box = (-9.504958 -8.2315374 -12.277676) to (9.504958 8.2315374 12.277676) with tilt (-3.9943694e-14 5.6223728e-13 -2.9870526e-06) triclinic box = (-9.504958 -8.2315374 -12.277676) to (9.504958 8.2315374 12.277676) with tilt (-3.9943694e-14 5.6223728e-13 -2.9877977e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027276 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021531093 estimated relative force accuracy = 6.4840247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.11070489 -1.3017211 -7469.919 -7469.9508 -13691.636 6.790087e-09 -2.0521895e-08 0.005568455 -30.018402 -7372.2368 -7372.2682 -13512.594 6.7012948e-09 -2.0253536e-08 0.0054956378 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5073283 -8.2315374 -12.277676) to (9.5073283 8.2315374 12.277676) with tilt (-3.9943694e-14 5.6223728e-13 -2.9877977e-06) triclinic box = (-9.5073283 -8.2335901 -12.277676) to (9.5073283 8.2335901 12.277676) with tilt (-3.9943694e-14 5.6223728e-13 -2.9877977e-06) triclinic box = (-9.5073283 -8.2335901 -12.280737) to (9.5073283 8.2335901 12.280737) with tilt (-3.9943694e-14 5.6223728e-13 -2.9877977e-06) triclinic box = (-9.5073283 -8.2335901 -12.280737) to (9.5073283 8.2335901 12.280737) with tilt (-3.9953655e-14 5.6223728e-13 -2.9877977e-06) triclinic box = (-9.5073283 -8.2335901 -12.280737) to (9.5073283 8.2335901 12.280737) with tilt (-3.9953655e-14 5.6237749e-13 -2.9877977e-06) triclinic box = (-9.5073283 -8.2335901 -12.280737) to (9.5073283 8.2335901 12.280737) with tilt (-3.9953655e-14 5.6237749e-13 -2.9885428e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025917 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021546488 estimated relative force accuracy = 6.4886609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.12175317 -1.3016382 -8241.3664 -8241.4007 -14743.903 6.8957305e-09 -2.0696058e-08 0.00527116 -30.016491 -8133.5962 -8133.6301 -14551.101 6.8055569e-09 -2.0425421e-08 0.0052022305 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5096986 -8.2335901 -12.280737) to (9.5096986 8.2335901 12.280737) with tilt (-3.9953655e-14 5.6237749e-13 -2.9885428e-06) triclinic box = (-9.5096986 -8.2356429 -12.280737) to (9.5096986 8.2356429 12.280737) with tilt (-3.9953655e-14 5.6237749e-13 -2.9885428e-06) triclinic box = (-9.5096986 -8.2356429 -12.283799) to (9.5096986 8.2356429 12.283799) with tilt (-3.9953655e-14 5.6237749e-13 -2.9885428e-06) triclinic box = (-9.5096986 -8.2356429 -12.283799) to (9.5096986 8.2356429 12.283799) with tilt (-3.9963616e-14 5.6237749e-13 -2.9885428e-06) triclinic box = (-9.5096986 -8.2356429 -12.283799) to (9.5096986 8.2356429 12.283799) with tilt (-3.9963616e-14 5.6251769e-13 -2.9885428e-06) triclinic box = (-9.5096986 -8.2356429 -12.283799) to (9.5096986 8.2356429 12.283799) with tilt (-3.9963616e-14 5.6251769e-13 -2.9892878e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024558 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021561892 estimated relative force accuracy = 6.4932996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.13280291 -1.3015482 -9011.8948 -9011.9324 -15794.923 6.941708e-09 -2.0388269e-08 0.0054436598 -30.014414 -8894.0486 -8894.0858 -15588.377 6.8509331e-09 -2.0121657e-08 0.0053724746 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5120689 -8.2356429 -12.283799) to (9.5120689 8.2356429 12.283799) with tilt (-3.9963616e-14 5.6251769e-13 -2.9892878e-06) triclinic box = (-9.5120689 -8.2376956 -12.283799) to (9.5120689 8.2376956 12.283799) with tilt (-3.9963616e-14 5.6251769e-13 -2.9892878e-06) triclinic box = (-9.5120689 -8.2376956 -12.286861) to (9.5120689 8.2376956 12.286861) with tilt (-3.9963616e-14 5.6251769e-13 -2.9892878e-06) triclinic box = (-9.5120689 -8.2376956 -12.286861) to (9.5120689 8.2376956 12.286861) with tilt (-3.9973577e-14 5.6251769e-13 -2.9892878e-06) triclinic box = (-9.5120689 -8.2376956 -12.286861) to (9.5120689 8.2376956 12.286861) with tilt (-3.9973577e-14 5.626579e-13 -2.9892878e-06) triclinic box = (-9.5120689 -8.2376956 -12.286861) to (9.5120689 8.2376956 12.286861) with tilt (-3.9973577e-14 5.626579e-13 -2.9900329e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023199 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021577304 estimated relative force accuracy = 6.497941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.1438541 -1.3014507 -9781.4902 -9781.5318 -16844.665 7.0760656e-09 -2.0366426e-08 0.0054444404 -30.012167 -9653.5802 -9653.6213 -16624.392 6.9835338e-09 -2.01001e-08 0.0053732449 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5144393 -8.2376956 -12.286861) to (9.5144393 8.2376956 12.286861) with tilt (-3.9973577e-14 5.626579e-13 -2.9900329e-06) triclinic box = (-9.5144393 -8.2397484 -12.286861) to (9.5144393 8.2397484 12.286861) with tilt (-3.9973577e-14 5.626579e-13 -2.9900329e-06) triclinic box = (-9.5144393 -8.2397484 -12.289923) to (9.5144393 8.2397484 12.289923) with tilt (-3.9973577e-14 5.626579e-13 -2.9900329e-06) triclinic box = (-9.5144393 -8.2397484 -12.289923) to (9.5144393 8.2397484 12.289923) with tilt (-3.9983538e-14 5.626579e-13 -2.9900329e-06) triclinic box = (-9.5144393 -8.2397484 -12.289923) to (9.5144393 8.2397484 12.289923) with tilt (-3.9983538e-14 5.6279811e-13 -2.9900329e-06) triclinic box = (-9.5144393 -8.2397484 -12.289923) to (9.5144393 8.2397484 12.289923) with tilt (-3.9983538e-14 5.6279811e-13 -2.990778e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702184 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021592724 estimated relative force accuracy = 6.5025848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.15490693 -1.3013462 -10550.186 -10550.232 -17893.171 7.1478016e-09 -2.0905048e-08 0.0053270722 -30.009756 -10412.224 -10412.27 -17659.187 7.0543317e-09 -2.0631678e-08 0.0052574115 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5168096 -8.2397484 -12.289923) to (9.5168096 8.2397484 12.289923) with tilt (-3.9983538e-14 5.6279811e-13 -2.990778e-06) triclinic box = (-9.5168096 -8.2418011 -12.289923) to (9.5168096 8.2418011 12.289923) with tilt (-3.9983538e-14 5.6279811e-13 -2.990778e-06) triclinic box = (-9.5168096 -8.2418011 -12.292985) to (9.5168096 8.2418011 12.292985) with tilt (-3.9983538e-14 5.6279811e-13 -2.990778e-06) triclinic box = (-9.5168096 -8.2418011 -12.292985) to (9.5168096 8.2418011 12.292985) with tilt (-3.9993499e-14 5.6279811e-13 -2.990778e-06) triclinic box = (-9.5168096 -8.2418011 -12.292985) to (9.5168096 8.2418011 12.292985) with tilt (-3.9993499e-14 5.6293832e-13 -2.990778e-06) triclinic box = (-9.5168096 -8.2418011 -12.292985) to (9.5168096 8.2418011 12.292985) with tilt (-3.9993499e-14 5.6293832e-13 -2.9915231e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020481 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021608154 estimated relative force accuracy = 6.5072313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.165961 -1.3012343 -11317.958 -11318.006 -18940.422 7.1507649e-09 -2.1643111e-08 0.0054885721 -30.007177 -11169.956 -11170.003 -18692.743 7.0572563e-09 -2.136009e-08 0.0054167995 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5191799 -8.2418011 -12.292985) to (9.5191799 8.2418011 12.292985) with tilt (-3.9993499e-14 5.6293832e-13 -2.9915231e-06) triclinic box = (-9.5191799 -8.2438539 -12.292985) to (9.5191799 8.2438539 12.292985) with tilt (-3.9993499e-14 5.6293832e-13 -2.9915231e-06) triclinic box = (-9.5191799 -8.2438539 -12.296046) to (9.5191799 8.2438539 12.296046) with tilt (-3.9993499e-14 5.6293832e-13 -2.9915231e-06) triclinic box = (-9.5191799 -8.2438539 -12.296046) to (9.5191799 8.2438539 12.296046) with tilt (-4.000346e-14 5.6293832e-13 -2.9915231e-06) triclinic box = (-9.5191799 -8.2438539 -12.296046) to (9.5191799 8.2438539 12.296046) with tilt (-4.000346e-14 5.6307853e-13 -2.9915231e-06) triclinic box = (-9.5191799 -8.2438539 -12.296046) to (9.5191799 8.2438539 12.296046) with tilt (-4.000346e-14 5.6307853e-13 -2.9922682e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019123 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021623591 estimated relative force accuracy = 6.5118803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.17701672 -1.3011153 -12084.826 -12084.878 -19986.406 7.1432629e-09 -2.2820878e-08 0.0052782201 -30.004433 -11926.796 -11926.847 -19725.049 7.0498523e-09 -2.2522455e-08 0.0052091982 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5215502 -8.2438539 -12.296046) to (9.5215502 8.2438539 12.296046) with tilt (-4.000346e-14 5.6307853e-13 -2.9922682e-06) triclinic box = (-9.5215502 -8.2459066 -12.296046) to (9.5215502 8.2459066 12.296046) with tilt (-4.000346e-14 5.6307853e-13 -2.9922682e-06) triclinic box = (-9.5215502 -8.2459066 -12.299108) to (9.5215502 8.2459066 12.299108) with tilt (-4.000346e-14 5.6307853e-13 -2.9922682e-06) triclinic box = (-9.5215502 -8.2459066 -12.299108) to (9.5215502 8.2459066 12.299108) with tilt (-4.0013421e-14 5.6307853e-13 -2.9922682e-06) triclinic box = (-9.5215502 -8.2459066 -12.299108) to (9.5215502 8.2459066 12.299108) with tilt (-4.0013421e-14 5.6321874e-13 -2.9922682e-06) triclinic box = (-9.5215502 -8.2459066 -12.299108) to (9.5215502 8.2459066 12.299108) with tilt (-4.0013421e-14 5.6321874e-13 -2.9930133e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017764 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021639038 estimated relative force accuracy = 6.5165319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.1880739 -1.3009891 -12850.798 -12850.853 -21031.179 7.1671755e-09 -2.3977176e-08 0.0055261418 -30.001523 -12682.751 -12682.806 -20756.16 7.0734523e-09 -2.3663633e-08 0.0054538779 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5239205 -8.2459066 -12.299108) to (9.5239205 8.2459066 12.299108) with tilt (-4.0013421e-14 5.6321874e-13 -2.9930133e-06) triclinic box = (-9.5239205 -8.2479594 -12.299108) to (9.5239205 8.2479594 12.299108) with tilt (-4.0013421e-14 5.6321874e-13 -2.9930133e-06) triclinic box = (-9.5239205 -8.2479594 -12.30217) to (9.5239205 8.2479594 12.30217) with tilt (-4.0013421e-14 5.6321874e-13 -2.9930133e-06) triclinic box = (-9.5239205 -8.2479594 -12.30217) to (9.5239205 8.2479594 12.30217) with tilt (-4.0023382e-14 5.6321874e-13 -2.9930133e-06) triclinic box = (-9.5239205 -8.2479594 -12.30217) to (9.5239205 8.2479594 12.30217) with tilt (-4.0023382e-14 5.6335895e-13 -2.9930133e-06) triclinic box = (-9.5239205 -8.2479594 -12.30217) to (9.5239205 8.2479594 12.30217) with tilt (-4.0023382e-14 5.6335895e-13 -2.9937584e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016406 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021654492 estimated relative force accuracy = 6.5211861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.19913243 -1.3008556 -13615.839 -13615.897 -22074.682 7.1598792e-09 -2.4708672e-08 0.0053765832 -29.998444 -13437.789 -13437.846 -21786.017 7.0662514e-09 -2.4385563e-08 0.0053062751 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5262908 -8.2479594 -12.30217) to (9.5262908 8.2479594 12.30217) with tilt (-4.0023382e-14 5.6335895e-13 -2.9937584e-06) triclinic box = (-9.5262908 -8.2500121 -12.30217) to (9.5262908 8.2500121 12.30217) with tilt (-4.0023382e-14 5.6335895e-13 -2.9937584e-06) triclinic box = (-9.5262908 -8.2500121 -12.305232) to (9.5262908 8.2500121 12.305232) with tilt (-4.0023382e-14 5.6335895e-13 -2.9937584e-06) triclinic box = (-9.5262908 -8.2500121 -12.305232) to (9.5262908 8.2500121 12.305232) with tilt (-4.0033343e-14 5.6335895e-13 -2.9937584e-06) triclinic box = (-9.5262908 -8.2500121 -12.305232) to (9.5262908 8.2500121 12.305232) with tilt (-4.0033343e-14 5.6349916e-13 -2.9937584e-06) triclinic box = (-9.5262908 -8.2500121 -12.305232) to (9.5262908 8.2500121 12.305232) with tilt (-4.0033343e-14 5.6349916e-13 -2.9945035e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015048 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021669956 estimated relative force accuracy = 6.5258428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.21019243 -1.300715 -14379.987 -14380.049 -23116.93 7.130762e-09 -2.5205164e-08 0.0053634062 -29.995201 -14191.944 -14192.005 -22814.636 7.037515e-09 -2.4875562e-08 0.0052932703 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5286611 -8.2500121 -12.305232) to (9.5286611 8.2500121 12.305232) with tilt (-4.0033343e-14 5.6349916e-13 -2.9945035e-06) triclinic box = (-9.5286611 -8.2520649 -12.305232) to (9.5286611 8.2520649 12.305232) with tilt (-4.0033343e-14 5.6349916e-13 -2.9945035e-06) triclinic box = (-9.5286611 -8.2520649 -12.308293) to (9.5286611 8.2520649 12.308293) with tilt (-4.0033343e-14 5.6349916e-13 -2.9945035e-06) triclinic box = (-9.5286611 -8.2520649 -12.308293) to (9.5286611 8.2520649 12.308293) with tilt (-4.0043304e-14 5.6349916e-13 -2.9945035e-06) triclinic box = (-9.5286611 -8.2520649 -12.308293) to (9.5286611 8.2520649 12.308293) with tilt (-4.0043304e-14 5.6363936e-13 -2.9945035e-06) triclinic box = (-9.5286611 -8.2520649 -12.308293) to (9.5286611 8.2520649 12.308293) with tilt (-4.0043304e-14 5.6363936e-13 -2.9952485e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27013689 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021685428 estimated relative force accuracy = 6.5305021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 733 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0.22125397 -1.300567 -15143.217 -15143.282 -24157.958 7.1371699e-09 -2.5911923e-08 0.0057326553 -29.991787 -14945.193 -14945.257 -23842.051 7.043839e-09 -2.557308e-08 0.0056576909 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 39.897997198858817569 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4788846 -8.2520649 -12.308293) to (9.4788846 8.2520649 12.308293) with tilt (-4.0043304e-14 5.6363936e-13 -2.9952485e-06) triclinic box = (-9.4788846 -8.2089571 -12.308293) to (9.4788846 8.2089571 12.308293) with tilt (-4.0043304e-14 5.6363936e-13 -2.9952485e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-4.0043304e-14 5.6363936e-13 -2.9952485e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6363936e-13 -2.9952485e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6069498e-13 -2.9952485e-06) triclinic box = (-9.4788846 -8.2089571 -12.243996) to (9.4788846 8.2089571 12.243996) with tilt (-3.9834123e-14 5.6069498e-13 -2.9796017e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042231 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021362308 estimated relative force accuracy = 6.4331956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 733 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 733 0 -1.3021555 1077.033 1077.0417 -2032.7947 7.4422392e-09 -2.7206519e-08 0.0057610334 -30.02842 1062.9489 1062.9575 -2006.2124 7.344919e-09 -2.6850746e-08 0.0056856979 739 0 -1.3021624 -0.0012471593 -0.0014474604 -0.002074047 1.6611417e-07 -1.8015781e-07 0.0024649891 -30.028579 -0.0012308505 -0.0014285323 -0.0020469253 1.6394194e-07 -1.7780193e-07 0.0024327551 Loop time of 0.0569245 on 1 procs for 6 steps with 432 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30.0284196637546 -30.0285789838814 -30.0285789850852 Force two-norm initial, final = 278.65963 0.00035868677 Force max component initial, final = 223.00325 0.00022765625 Final line search alpha, max atom move = 0.10424899 2.3732934e-05 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027817 | 0.027817 | 0.027817 | 0.0 | 48.87 Bond | 0.0062484 | 0.0062484 | 0.0062484 | 0.0 | 10.98 Kspace | 0.0089821 | 0.0089821 | 0.0089821 | 0.0 | 15.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018357 | 0.00018357 | 0.00018357 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0439e-05 | 2.0439e-05 | 2.0439e-05 | 0.0 | 0.04 Other | | 0.01367 | | | 24.02 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041443 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002137416 estimated relative force accuracy = 6.4367649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 739 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 739 0.032493535 -1.3021624 0.0017706199 0.0015711213 -0.0026652053 1.6616034e-07 -1.7970636e-07 0.0024649885 -30.028579 0.001747466 0.0015505762 -0.0026303531 1.6398751e-07 -1.7735639e-07 0.0024327545 784 0.00029008784 -1.3021716 270.52492 270.52819 -2835.2426 1.6174335e-07 -6.367822e-08 0.0056486738 -30.028791 266.98734 266.99057 -2798.1669 1.5962827e-07 -6.2845516e-08 0.0055748076 Loop time of 0.207334 on 1 procs for 45 steps with 432 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 = -30.028578934705 -30.0287906197151 -30.0287908553615 Force two-norm initial, final = 12.70695 0.10503441 Force max component initial, final = 0.74931872 0.0066895845 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13591 | 0.13591 | 0.13591 | 0.0 | 65.55 Bond | 0.026613 | 0.026613 | 0.026613 | 0.0 | 12.84 Kspace | 0.043378 | 0.043378 | 0.043378 | 0.0 | 20.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092722 | 0.00092722 | 0.00092722 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005031 | | | 0.24 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-9.4339244 -8.2110758 -12.239721) to (9.4339244 8.2110758 12.239721) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4339244 -8.1700205 -12.239721) to (9.4339244 8.1700205 12.239721) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4339244 -8.1700205 -12.178523) to (9.4339244 8.1700205 12.178523) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4339244 -8.1700205 -12.178523) to (9.4339244 8.1700205 12.178523) with tilt (-1.5112941e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4339244 -8.1700205 -12.178523) to (9.4339244 8.1700205 12.178523) with tilt (-1.5112941e-12 2.5109155e-12 -2.9364546e-06) triclinic box = (-9.4339244 -8.1700205 -12.178523) to (9.4339244 8.1700205 12.178523) with tilt (-1.5112941e-12 2.5109155e-12 -2.9217724e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068658 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021069796 estimated relative force accuracy = 6.3451065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.21993773 -1.300959 16063.202 16063.284 18764.684 1.6275416e-07 -6.3616448e-08 0.0060932837 -30.000827 15853.148 15853.228 18519.303 1.6062587e-07 -6.2784553e-08 0.0060136035 Loop time of 1.794e-06 on 1 procs for 0 steps with 432 atoms 111.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.794e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4362947 -8.1700205 -12.178523) to (9.4362947 8.1700205 12.178523) with tilt (-1.5112941e-12 2.5109155e-12 -2.9217724e-06) triclinic box = (-9.4362947 -8.1720732 -12.178523) to (9.4362947 8.1720732 12.178523) with tilt (-1.5112941e-12 2.5109155e-12 -2.9217724e-06) triclinic box = (-9.4362947 -8.1720732 -12.181583) to (9.4362947 8.1720732 12.181583) with tilt (-1.5112941e-12 2.5109155e-12 -2.9217724e-06) triclinic box = (-9.4362947 -8.1720732 -12.181583) to (9.4362947 8.1720732 12.181583) with tilt (-1.5116739e-12 2.5109155e-12 -2.9217724e-06) triclinic box = (-9.4362947 -8.1720732 -12.181583) to (9.4362947 8.1720732 12.181583) with tilt (-1.5116739e-12 2.5115464e-12 -2.9217724e-06) triclinic box = (-9.4362947 -8.1720732 -12.181583) to (9.4362947 8.1720732 12.181583) with tilt (-1.5116739e-12 2.5115464e-12 -2.9225065e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067297 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021084934 estimated relative force accuracy = 6.3496652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.20895515 -1.3009821 15295.267 15295.343 17673.069 1.6287183e-07 -6.2662491e-08 0.005959295 -30.001359 15095.254 15095.33 17441.963 1.6074199e-07 -6.184307e-08 0.0058813669 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4386651 -8.1720732 -12.181583) to (9.4386651 8.1720732 12.181583) with tilt (-1.5116739e-12 2.5115464e-12 -2.9225065e-06) triclinic box = (-9.4386651 -8.174126 -12.181583) to (9.4386651 8.174126 12.181583) with tilt (-1.5116739e-12 2.5115464e-12 -2.9225065e-06) triclinic box = (-9.4386651 -8.174126 -12.184642) to (9.4386651 8.174126 12.184642) with tilt (-1.5116739e-12 2.5115464e-12 -2.9225065e-06) triclinic box = (-9.4386651 -8.174126 -12.184642) to (9.4386651 8.174126 12.184642) with tilt (-1.5120536e-12 2.5115464e-12 -2.9225065e-06) triclinic box = (-9.4386651 -8.174126 -12.184642) to (9.4386651 8.174126 12.184642) with tilt (-1.5120536e-12 2.5121773e-12 -2.9225065e-06) triclinic box = (-9.4386651 -8.174126 -12.184642) to (9.4386651 8.174126 12.184642) with tilt (-1.5120536e-12 2.5121773e-12 -2.9232406e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065935 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002110008 estimated relative force accuracy = 6.3542264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.19795973 -1.3011102 14495.811 14495.885 16581.751 1.6307434e-07 -6.188178e-08 0.0060425659 -30.004314 14306.253 14306.326 16364.916 1.6094186e-07 -6.1072568e-08 0.0059635489 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4410354 -8.174126 -12.184642) to (9.4410354 8.174126 12.184642) with tilt (-1.5120536e-12 2.5121773e-12 -2.9232406e-06) triclinic box = (-9.4410354 -8.1761788 -12.184642) to (9.4410354 8.1761788 12.184642) with tilt (-1.5120536e-12 2.5121773e-12 -2.9232406e-06) triclinic box = (-9.4410354 -8.1761788 -12.187702) to (9.4410354 8.1761788 12.187702) with tilt (-1.5120536e-12 2.5121773e-12 -2.9232406e-06) triclinic box = (-9.4410354 -8.1761788 -12.187702) to (9.4410354 8.1761788 12.187702) with tilt (-1.5124333e-12 2.5121773e-12 -2.9232406e-06) triclinic box = (-9.4410354 -8.1761788 -12.187702) to (9.4410354 8.1761788 12.187702) with tilt (-1.5124333e-12 2.5128082e-12 -2.9232406e-06) triclinic box = (-9.4410354 -8.1761788 -12.187702) to (9.4410354 8.1761788 12.187702) with tilt (-1.5124333e-12 2.5128082e-12 -2.9239747e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064574 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021115234 estimated relative force accuracy = 6.3587901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.18696261 -1.3012308 13697.334 13697.403 15491.794 1.6325777e-07 -6.0859836e-08 0.0060130904 -30.007096 13518.217 13518.286 15289.212 1.6112289e-07 -6.0063988e-08 0.0059344588 Loop time of 9.42e-07 on 1 procs for 0 steps with 432 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4434057 -8.1761788 -12.187702) to (9.4434057 8.1761788 12.187702) with tilt (-1.5124333e-12 2.5128082e-12 -2.9239747e-06) triclinic box = (-9.4434057 -8.1782315 -12.187702) to (9.4434057 8.1782315 12.187702) with tilt (-1.5124333e-12 2.5128082e-12 -2.9239747e-06) triclinic box = (-9.4434057 -8.1782315 -12.190762) to (9.4434057 8.1782315 12.190762) with tilt (-1.5124333e-12 2.5128082e-12 -2.9239747e-06) triclinic box = (-9.4434057 -8.1782315 -12.190762) to (9.4434057 8.1782315 12.190762) with tilt (-1.512813e-12 2.5128082e-12 -2.9239747e-06) triclinic box = (-9.4434057 -8.1782315 -12.190762) to (9.4434057 8.1782315 12.190762) with tilt (-1.512813e-12 2.513439e-12 -2.9239747e-06) triclinic box = (-9.4434057 -8.1782315 -12.190762) to (9.4434057 8.1782315 12.190762) with tilt (-1.512813e-12 2.513439e-12 -2.9247088e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063212 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021130397 estimated relative force accuracy = 6.3633564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.17596376 -1.3013443 12899.823 12899.889 14403.18 1.6334928e-07 -6.065011e-08 0.0061372067 -30.009713 12731.136 12731.2 14214.833 1.6121321e-07 -5.9857005e-08 0.0060569521 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4457761 -8.1782315 -12.190762) to (9.4457761 8.1782315 12.190762) with tilt (-1.512813e-12 2.513439e-12 -2.9247088e-06) triclinic box = (-9.4457761 -8.1802843 -12.190762) to (9.4457761 8.1802843 12.190762) with tilt (-1.512813e-12 2.513439e-12 -2.9247088e-06) triclinic box = (-9.4457761 -8.1802843 -12.193822) to (9.4457761 8.1802843 12.193822) with tilt (-1.512813e-12 2.513439e-12 -2.9247088e-06) triclinic box = (-9.4457761 -8.1802843 -12.193822) to (9.4457761 8.1802843 12.193822) with tilt (-1.5131927e-12 2.513439e-12 -2.9247088e-06) triclinic box = (-9.4457761 -8.1802843 -12.193822) to (9.4457761 8.1802843 12.193822) with tilt (-1.5131927e-12 2.5140699e-12 -2.9247088e-06) triclinic box = (-9.4457761 -8.1802843 -12.193822) to (9.4457761 8.1802843 12.193822) with tilt (-1.5131927e-12 2.5140699e-12 -2.9254429e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061851 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021145569 estimated relative force accuracy = 6.3679253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.16496321 -1.3014504 12103.308 12103.369 13315.891 1.6345394e-07 -6.0410253e-08 0.0059204454 -30.012159 11945.036 11945.097 13141.762 1.6131649e-07 -5.9620284e-08 0.0058430253 Loop time of 6.22e-07 on 1 procs for 0 steps with 432 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4481464 -8.1802843 -12.193822) to (9.4481464 8.1802843 12.193822) with tilt (-1.5131927e-12 2.5140699e-12 -2.9254429e-06) triclinic box = (-9.4481464 -8.1823371 -12.193822) to (9.4481464 8.1823371 12.193822) with tilt (-1.5131927e-12 2.5140699e-12 -2.9254429e-06) triclinic box = (-9.4481464 -8.1823371 -12.196882) to (9.4481464 8.1823371 12.196882) with tilt (-1.5131927e-12 2.5140699e-12 -2.9254429e-06) triclinic box = (-9.4481464 -8.1823371 -12.196882) to (9.4481464 8.1823371 12.196882) with tilt (-1.5135725e-12 2.5140699e-12 -2.9254429e-06) triclinic box = (-9.4481464 -8.1823371 -12.196882) to (9.4481464 8.1823371 12.196882) with tilt (-1.5135725e-12 2.5147008e-12 -2.9254429e-06) triclinic box = (-9.4481464 -8.1823371 -12.196882) to (9.4481464 8.1823371 12.196882) with tilt (-1.5135725e-12 2.5147008e-12 -2.926177e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706049 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021160749 estimated relative force accuracy = 6.3724967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.15396102 -1.3015494 11307.735 11307.793 12229.906 1.6347539e-07 -6.0988258e-08 0.0060105683 -30.014443 11159.867 11159.924 12069.979 1.6133767e-07 -6.0190731e-08 0.0059319697 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4505167 -8.1823371 -12.196882) to (9.4505167 8.1823371 12.196882) with tilt (-1.5135725e-12 2.5147008e-12 -2.926177e-06) triclinic box = (-9.4505167 -8.1843898 -12.196882) to (9.4505167 8.1843898 12.196882) with tilt (-1.5135725e-12 2.5147008e-12 -2.926177e-06) triclinic box = (-9.4505167 -8.1843898 -12.199942) to (9.4505167 8.1843898 12.199942) with tilt (-1.5135725e-12 2.5147008e-12 -2.926177e-06) triclinic box = (-9.4505167 -8.1843898 -12.199942) to (9.4505167 8.1843898 12.199942) with tilt (-1.5139522e-12 2.5147008e-12 -2.926177e-06) triclinic box = (-9.4505167 -8.1843898 -12.199942) to (9.4505167 8.1843898 12.199942) with tilt (-1.5139522e-12 2.5153317e-12 -2.926177e-06) triclinic box = (-9.4505167 -8.1843898 -12.199942) to (9.4505167 8.1843898 12.199942) with tilt (-1.5139522e-12 2.5153317e-12 -2.9269112e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059129 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021175938 estimated relative force accuracy = 6.3770707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.14295714 -1.3016411 10513.136 10513.187 11145.293 1.6351462e-07 -6.2827046e-08 0.0057960442 -30.016556 10375.658 10375.709 10999.549 1.6137638e-07 -6.2005474e-08 0.0057202509 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.452887 -8.1843898 -12.199942) to (9.452887 8.1843898 12.199942) with tilt (-1.5139522e-12 2.5153317e-12 -2.9269112e-06) triclinic box = (-9.452887 -8.1864426 -12.199942) to (9.452887 8.1864426 12.199942) with tilt (-1.5139522e-12 2.5153317e-12 -2.9269112e-06) triclinic box = (-9.452887 -8.1864426 -12.203002) to (9.452887 8.1864426 12.203002) with tilt (-1.5139522e-12 2.5153317e-12 -2.9269112e-06) triclinic box = (-9.452887 -8.1864426 -12.203002) to (9.452887 8.1864426 12.203002) with tilt (-1.5143319e-12 2.5153317e-12 -2.9269112e-06) triclinic box = (-9.452887 -8.1864426 -12.203002) to (9.452887 8.1864426 12.203002) with tilt (-1.5143319e-12 2.5159626e-12 -2.9269112e-06) triclinic box = (-9.452887 -8.1864426 -12.203002) to (9.452887 8.1864426 12.203002) with tilt (-1.5143319e-12 2.5159626e-12 -2.9276453e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057768 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021191135 estimated relative force accuracy = 6.3816472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.13195154 -1.3017253 9719.5245 9719.5737 10062.002 1.6369167e-07 -6.3474157e-08 0.0057261639 -30.018499 9592.4249 9592.4734 9930.4239 1.6155112e-07 -6.2644123e-08 0.0056512843 Loop time of 1.113e-06 on 1 procs for 0 steps with 432 atoms 179.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.113e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4552574 -8.1864426 -12.203002) to (9.4552574 8.1864426 12.203002) with tilt (-1.5143319e-12 2.5159626e-12 -2.9276453e-06) triclinic box = (-9.4552574 -8.1884954 -12.203002) to (9.4552574 8.1884954 12.203002) with tilt (-1.5143319e-12 2.5159626e-12 -2.9276453e-06) triclinic box = (-9.4552574 -8.1884954 -12.206062) to (9.4552574 8.1884954 12.206062) with tilt (-1.5143319e-12 2.5159626e-12 -2.9276453e-06) triclinic box = (-9.4552574 -8.1884954 -12.206062) to (9.4552574 8.1884954 12.206062) with tilt (-1.5147116e-12 2.5159626e-12 -2.9276453e-06) triclinic box = (-9.4552574 -8.1884954 -12.206062) to (9.4552574 8.1884954 12.206062) with tilt (-1.5147116e-12 2.5165935e-12 -2.9276453e-06) triclinic box = (-9.4552574 -8.1884954 -12.206062) to (9.4552574 8.1884954 12.206062) with tilt (-1.5147116e-12 2.5165935e-12 -2.9283794e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056407 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002120634 estimated relative force accuracy = 6.3862263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.12094427 -1.3018026 8926.8417 8926.8863 8979.9862 1.6371951e-07 -6.3269413e-08 0.0058362257 -30.02028 8810.1078 8810.1518 8862.5573 1.6157859e-07 -6.2442056e-08 0.005759907 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4576277 -8.1884954 -12.206062) to (9.4576277 8.1884954 12.206062) with tilt (-1.5147116e-12 2.5165935e-12 -2.9283794e-06) triclinic box = (-9.4576277 -8.1905481 -12.206062) to (9.4576277 8.1905481 12.206062) with tilt (-1.5147116e-12 2.5165935e-12 -2.9283794e-06) triclinic box = (-9.4576277 -8.1905481 -12.209122) to (9.4576277 8.1905481 12.209122) with tilt (-1.5147116e-12 2.5165935e-12 -2.9283794e-06) triclinic box = (-9.4576277 -8.1905481 -12.209122) to (9.4576277 8.1905481 12.209122) with tilt (-1.5150914e-12 2.5165935e-12 -2.9283794e-06) triclinic box = (-9.4576277 -8.1905481 -12.209122) to (9.4576277 8.1905481 12.209122) with tilt (-1.5150914e-12 2.5172243e-12 -2.9283794e-06) triclinic box = (-9.4576277 -8.1905481 -12.209122) to (9.4576277 8.1905481 12.209122) with tilt (-1.5150914e-12 2.5172243e-12 -2.9291135e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055046 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021221554 estimated relative force accuracy = 6.3908079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.10993548 -1.3018725 8135.1244 8135.1658 7899.3301 1.6381707e-07 -6.2650842e-08 0.0058947103 -30.021893 8028.7435 8028.7844 7796.0327 1.6167487e-07 -6.1831573e-08 0.0058176267 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.459998 -8.1905481 -12.209122) to (9.459998 8.1905481 12.209122) with tilt (-1.5150914e-12 2.5172243e-12 -2.9291135e-06) triclinic box = (-9.459998 -8.1926009 -12.209122) to (9.459998 8.1926009 12.209122) with tilt (-1.5150914e-12 2.5172243e-12 -2.9291135e-06) triclinic box = (-9.459998 -8.1926009 -12.212182) to (9.459998 8.1926009 12.212182) with tilt (-1.5150914e-12 2.5172243e-12 -2.9291135e-06) triclinic box = (-9.459998 -8.1926009 -12.212182) to (9.459998 8.1926009 12.212182) with tilt (-1.5154711e-12 2.5172243e-12 -2.9291135e-06) triclinic box = (-9.459998 -8.1926009 -12.212182) to (9.459998 8.1926009 12.212182) with tilt (-1.5154711e-12 2.5178552e-12 -2.9291135e-06) triclinic box = (-9.459998 -8.1926009 -12.212182) to (9.459998 8.1926009 12.212182) with tilt (-1.5154711e-12 2.5178552e-12 -2.9298476e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053686 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021236776 estimated relative force accuracy = 6.3953921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.098924859 -1.3019348 7344.3998 7344.4384 6820.0175 1.6379268e-07 -6.2020124e-08 0.0056971802 -30.02333 7248.3591 7248.3972 6730.8339 1.6165081e-07 -6.1209104e-08 0.0056226797 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4623684 -8.1926009 -12.212182) to (9.4623684 8.1926009 12.212182) with tilt (-1.5154711e-12 2.5178552e-12 -2.9298476e-06) triclinic box = (-9.4623684 -8.1946537 -12.212182) to (9.4623684 8.1946537 12.212182) with tilt (-1.5154711e-12 2.5178552e-12 -2.9298476e-06) triclinic box = (-9.4623684 -8.1946537 -12.215242) to (9.4623684 8.1946537 12.215242) with tilt (-1.5154711e-12 2.5178552e-12 -2.9298476e-06) triclinic box = (-9.4623684 -8.1946537 -12.215242) to (9.4623684 8.1946537 12.215242) with tilt (-1.5158508e-12 2.5178552e-12 -2.9298476e-06) triclinic box = (-9.4623684 -8.1946537 -12.215242) to (9.4623684 8.1946537 12.215242) with tilt (-1.5158508e-12 2.5184861e-12 -2.9298476e-06) triclinic box = (-9.4623684 -8.1946537 -12.215242) to (9.4623684 8.1946537 12.215242) with tilt (-1.5158508e-12 2.5184861e-12 -2.9305817e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052325 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021252007 estimated relative force accuracy = 6.3999789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.087912654 -1.3019904 6554.5931 6554.6247 5741.9471 1.6379339e-07 -6.1204011e-08 0.0058767387 -30.024612 6468.8804 6468.9117 5666.8612 1.6165151e-07 -6.0403662e-08 0.0057998901 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 970.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4647387 -8.1946537 -12.215242) to (9.4647387 8.1946537 12.215242) with tilt (-1.5158508e-12 2.5184861e-12 -2.9305817e-06) triclinic box = (-9.4647387 -8.1967064 -12.215242) to (9.4647387 8.1967064 12.215242) with tilt (-1.5158508e-12 2.5184861e-12 -2.9305817e-06) triclinic box = (-9.4647387 -8.1967064 -12.218302) to (9.4647387 8.1967064 12.218302) with tilt (-1.5158508e-12 2.5184861e-12 -2.9305817e-06) triclinic box = (-9.4647387 -8.1967064 -12.218302) to (9.4647387 8.1967064 12.218302) with tilt (-1.5162305e-12 2.5184861e-12 -2.9305817e-06) triclinic box = (-9.4647387 -8.1967064 -12.218302) to (9.4647387 8.1967064 12.218302) with tilt (-1.5162305e-12 2.519117e-12 -2.9305817e-06) triclinic box = (-9.4647387 -8.1967064 -12.218302) to (9.4647387 8.1967064 12.218302) with tilt (-1.5162305e-12 2.519117e-12 -2.9313158e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050965 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021267247 estimated relative force accuracy = 6.4045682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.076898864 -1.3020382 5765.7768 5765.8073 4665.2492 1.6373934e-07 -6.1332875e-08 0.0057335639 -30.025715 5690.3793 5690.4094 4604.243 1.6159816e-07 -6.0530842e-08 0.0056585876 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.467109 -8.1967064 -12.218302) to (9.467109 8.1967064 12.218302) with tilt (-1.5162305e-12 2.519117e-12 -2.9313158e-06) triclinic box = (-9.467109 -8.1987592 -12.218302) to (9.467109 8.1987592 12.218302) with tilt (-1.5162305e-12 2.519117e-12 -2.9313158e-06) triclinic box = (-9.467109 -8.1987592 -12.221362) to (9.467109 8.1987592 12.221362) with tilt (-1.5162305e-12 2.519117e-12 -2.9313158e-06) triclinic box = (-9.467109 -8.1987592 -12.221362) to (9.467109 8.1987592 12.221362) with tilt (-1.5166102e-12 2.519117e-12 -2.9313158e-06) triclinic box = (-9.467109 -8.1987592 -12.221362) to (9.467109 8.1987592 12.221362) with tilt (-1.5166102e-12 2.5197479e-12 -2.9313158e-06) triclinic box = (-9.467109 -8.1987592 -12.221362) to (9.467109 8.1987592 12.221362) with tilt (-1.5166102e-12 2.5197479e-12 -2.93205e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049604 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021282495 estimated relative force accuracy = 6.40916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.065883365 -1.3020792 4977.874 4977.9004 3589.8367 1.6386036e-07 -6.0566685e-08 0.00573331 -30.02666 4912.7797 4912.8057 3542.8933 1.617176e-07 -5.977467e-08 0.005658337 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4694794 -8.1987592 -12.221362) to (9.4694794 8.1987592 12.221362) with tilt (-1.5166102e-12 2.5197479e-12 -2.93205e-06) triclinic box = (-9.4694794 -8.200812 -12.221362) to (9.4694794 8.200812 12.221362) with tilt (-1.5166102e-12 2.5197479e-12 -2.93205e-06) triclinic box = (-9.4694794 -8.200812 -12.224422) to (9.4694794 8.200812 12.224422) with tilt (-1.5166102e-12 2.5197479e-12 -2.93205e-06) triclinic box = (-9.4694794 -8.200812 -12.224422) to (9.4694794 8.200812 12.224422) with tilt (-1.51699e-12 2.5197479e-12 -2.93205e-06) triclinic box = (-9.4694794 -8.200812 -12.224422) to (9.4694794 8.200812 12.224422) with tilt (-1.51699e-12 2.5203788e-12 -2.93205e-06) triclinic box = (-9.4694794 -8.200812 -12.224422) to (9.4694794 8.200812 12.224422) with tilt (-1.51699e-12 2.5203788e-12 -2.9327841e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048244 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021297751 estimated relative force accuracy = 6.4137545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.054866283 -1.3021127 4190.9614 4190.9829 2515.7383 1.6392466e-07 -5.9990617e-08 0.0060370478 -30.027432 4136.1574 4136.1785 2482.8407 1.6178106e-07 -5.9206136e-08 0.0059581029 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4718497 -8.200812 -12.224422) to (9.4718497 8.200812 12.224422) with tilt (-1.51699e-12 2.5203788e-12 -2.9327841e-06) triclinic box = (-9.4718497 -8.2028648 -12.224422) to (9.4718497 8.2028648 12.224422) with tilt (-1.51699e-12 2.5203788e-12 -2.9327841e-06) triclinic box = (-9.4718497 -8.2028648 -12.227482) to (9.4718497 8.2028648 12.227482) with tilt (-1.51699e-12 2.5203788e-12 -2.9327841e-06) triclinic box = (-9.4718497 -8.2028648 -12.227482) to (9.4718497 8.2028648 12.227482) with tilt (-1.5173697e-12 2.5203788e-12 -2.9327841e-06) triclinic box = (-9.4718497 -8.2028648 -12.227482) to (9.4718497 8.2028648 12.227482) with tilt (-1.5173697e-12 2.5210096e-12 -2.9327841e-06) triclinic box = (-9.4718497 -8.2028648 -12.227482) to (9.4718497 8.2028648 12.227482) with tilt (-1.5173697e-12 2.5210096e-12 -2.9335182e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046883 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021313016 estimated relative force accuracy = 6.4183514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.043847571 -1.302139 3404.9765 3404.9944 1442.9346 1.6397372e-07 -5.9693841e-08 0.0055747505 -30.02804 3360.4505 3360.4682 1424.0657 1.6182948e-07 -5.8913241e-08 0.005501851 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.47422 -8.2028648 -12.227482) to (9.47422 8.2028648 12.227482) with tilt (-1.5173697e-12 2.5210096e-12 -2.9335182e-06) triclinic box = (-9.47422 -8.2049175 -12.227482) to (9.47422 8.2049175 12.227482) with tilt (-1.5173697e-12 2.5210096e-12 -2.9335182e-06) triclinic box = (-9.47422 -8.2049175 -12.230541) to (9.47422 8.2049175 12.230541) with tilt (-1.5173697e-12 2.5210096e-12 -2.9335182e-06) triclinic box = (-9.47422 -8.2049175 -12.230541) to (9.47422 8.2049175 12.230541) with tilt (-1.5177494e-12 2.5210096e-12 -2.9335182e-06) triclinic box = (-9.47422 -8.2049175 -12.230541) to (9.47422 8.2049175 12.230541) with tilt (-1.5177494e-12 2.5216405e-12 -2.9335182e-06) triclinic box = (-9.47422 -8.2049175 -12.230541) to (9.47422 8.2049175 12.230541) with tilt (-1.5177494e-12 2.5216405e-12 -2.9342523e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045523 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021328289 estimated relative force accuracy = 6.422951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.032827225 -1.302158 2619.9537 2619.9681 371.4521 1.6409022e-07 -5.9151281e-08 0.0053654885 -30.028477 2585.6933 2585.7075 366.59472 1.6194445e-07 -5.8377775e-08 0.0052953255 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4765904 -8.2049175 -12.230541) to (9.4765904 8.2049175 12.230541) with tilt (-1.5177494e-12 2.5216405e-12 -2.9342523e-06) triclinic box = (-9.4765904 -8.2069703 -12.230541) to (9.4765904 8.2069703 12.230541) with tilt (-1.5177494e-12 2.5216405e-12 -2.9342523e-06) triclinic box = (-9.4765904 -8.2069703 -12.233601) to (9.4765904 8.2069703 12.233601) with tilt (-1.5177494e-12 2.5216405e-12 -2.9342523e-06) triclinic box = (-9.4765904 -8.2069703 -12.233601) to (9.4765904 8.2069703 12.233601) with tilt (-1.5181291e-12 2.5216405e-12 -2.9342523e-06) triclinic box = (-9.4765904 -8.2069703 -12.233601) to (9.4765904 8.2069703 12.233601) with tilt (-1.5181291e-12 2.5222714e-12 -2.9342523e-06) triclinic box = (-9.4765904 -8.2069703 -12.233601) to (9.4765904 8.2069703 12.233601) with tilt (-1.5181291e-12 2.5222714e-12 -2.9349864e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044163 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021343571 estimated relative force accuracy = 6.4275531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.021805316 -1.3021698 1835.8717 1835.8812 -698.75201 1.6432073e-07 -5.8590559e-08 0.0058490538 -30.028748 1811.8645 1811.8739 -689.61462 1.6217195e-07 -5.7824386e-08 0.0057725673 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4789607 -8.2069703 -12.233601) to (9.4789607 8.2069703 12.233601) with tilt (-1.5181291e-12 2.5222714e-12 -2.9349864e-06) triclinic box = (-9.4789607 -8.2090231 -12.233601) to (9.4789607 8.2090231 12.233601) with tilt (-1.5181291e-12 2.5222714e-12 -2.9349864e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5181291e-12 2.5222714e-12 -2.9349864e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5222714e-12 -2.9349864e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5229023e-12 -2.9349864e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5229023e-12 -2.9357205e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042803 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021358862 estimated relative force accuracy = 6.4321577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.010781714 -1.3021743 1052.7121 1052.719 -1767.6416 1.6450372e-07 -5.8076997e-08 0.0055481503 -30.028853 1038.9461 1038.9529 -1744.5266 1.6235255e-07 -5.7317539e-08 0.0054755986 Loop time of 8.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.481331 -8.2090231 -12.236661) to (9.481331 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5229023e-12 -2.9357205e-06) triclinic box = (-9.481331 -8.2110758 -12.236661) to (9.481331 8.2110758 12.236661) with tilt (-1.5185089e-12 2.5229023e-12 -2.9357205e-06) triclinic box = (-9.481331 -8.2110758 -12.239721) to (9.481331 8.2110758 12.239721) with tilt (-1.5185089e-12 2.5229023e-12 -2.9357205e-06) triclinic box = (-9.481331 -8.2110758 -12.239721) to (9.481331 8.2110758 12.239721) with tilt (-1.5188886e-12 2.5229023e-12 -2.9357205e-06) triclinic box = (-9.481331 -8.2110758 -12.239721) to (9.481331 8.2110758 12.239721) with tilt (-1.5188886e-12 2.5235332e-12 -2.9357205e-06) triclinic box = (-9.481331 -8.2110758 -12.239721) to (9.481331 8.2110758 12.239721) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041443 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002137416 estimated relative force accuracy = 6.4367649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.00029008784 -1.3021716 270.52492 270.52819 -2835.2426 1.6460844e-07 -5.7002899e-08 0.0056487006 -30.028791 266.98734 266.99057 -2798.1669 1.624559e-07 -5.6257488e-08 0.005574834 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4837014 -8.2110758 -12.239721) to (9.4837014 8.2110758 12.239721) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4837014 -8.2131286 -12.239721) to (9.4837014 8.2131286 12.239721) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4837014 -8.2131286 -12.242781) to (9.4837014 8.2131286 12.242781) with tilt (-1.5188886e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4837014 -8.2131286 -12.242781) to (9.4837014 8.2131286 12.242781) with tilt (-1.5192683e-12 2.5235332e-12 -2.9364546e-06) triclinic box = (-9.4837014 -8.2131286 -12.242781) to (9.4837014 8.2131286 12.242781) with tilt (-1.5192683e-12 2.5241641e-12 -2.9364546e-06) triclinic box = (-9.4837014 -8.2131286 -12.242781) to (9.4837014 8.2131286 12.242781) with tilt (-1.5192683e-12 2.5241641e-12 -2.9371888e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040083 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021389468 estimated relative force accuracy = 6.4413747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.011316486 -1.3021617 -510.73596 -510.73682 -3901.5761 1.6465691e-07 -5.5815739e-08 0.0054431924 -30.028562 -504.0572 -504.05805 -3850.5563 1.6250374e-07 -5.5085852e-08 0.0053720132 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4860717 -8.2131286 -12.242781) to (9.4860717 8.2131286 12.242781) with tilt (-1.5192683e-12 2.5241641e-12 -2.9371888e-06) triclinic box = (-9.4860717 -8.2151814 -12.242781) to (9.4860717 8.2151814 12.242781) with tilt (-1.5192683e-12 2.5241641e-12 -2.9371888e-06) triclinic box = (-9.4860717 -8.2151814 -12.245841) to (9.4860717 8.2151814 12.245841) with tilt (-1.5192683e-12 2.5241641e-12 -2.9371888e-06) triclinic box = (-9.4860717 -8.2151814 -12.245841) to (9.4860717 8.2151814 12.245841) with tilt (-1.519648e-12 2.5241641e-12 -2.9371888e-06) triclinic box = (-9.4860717 -8.2151814 -12.245841) to (9.4860717 8.2151814 12.245841) with tilt (-1.519648e-12 2.5247949e-12 -2.9371888e-06) triclinic box = (-9.4860717 -8.2151814 -12.245841) to (9.4860717 8.2151814 12.245841) with tilt (-1.519648e-12 2.5247949e-12 -2.9379229e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038724 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021404784 estimated relative force accuracy = 6.445987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.022344445 -1.3021447 -1291.093 -1291.0972 -4966.5957 1.6458191e-07 -5.4759961e-08 0.00569038 -30.028169 -1274.2097 -1274.2138 -4901.6489 1.6242971e-07 -5.404388e-08 0.0056159684 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.488442 -8.2151814 -12.245841) to (9.488442 8.2151814 12.245841) with tilt (-1.519648e-12 2.5247949e-12 -2.9379229e-06) triclinic box = (-9.488442 -8.2172341 -12.245841) to (9.488442 8.2172341 12.245841) with tilt (-1.519648e-12 2.5247949e-12 -2.9379229e-06) triclinic box = (-9.488442 -8.2172341 -12.248901) to (9.488442 8.2172341 12.248901) with tilt (-1.519648e-12 2.5247949e-12 -2.9379229e-06) triclinic box = (-9.488442 -8.2172341 -12.248901) to (9.488442 8.2172341 12.248901) with tilt (-1.5200277e-12 2.5247949e-12 -2.9379229e-06) triclinic box = (-9.488442 -8.2172341 -12.248901) to (9.488442 8.2172341 12.248901) with tilt (-1.5200277e-12 2.5254258e-12 -2.9379229e-06) triclinic box = (-9.488442 -8.2172341 -12.248901) to (9.488442 8.2172341 12.248901) with tilt (-1.5200277e-12 2.5254258e-12 -2.938657e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037364 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021420108 estimated relative force accuracy = 6.4506019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.033374053 -1.3021199 -2070.4393 -2070.4483 -6030.3057 1.6774413e-07 -5.5101958e-08 0.0055262226 -30.027599 -2043.3647 -2043.3736 -5951.449 1.6555058e-07 -5.4381404e-08 0.0054539577 Loop time of 9.61e-07 on 1 procs for 0 steps with 432 atoms 208.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4908124 -8.2172341 -12.248901) to (9.4908124 8.2172341 12.248901) with tilt (-1.5200277e-12 2.5254258e-12 -2.938657e-06) triclinic box = (-9.4908124 -8.2192869 -12.248901) to (9.4908124 8.2192869 12.248901) with tilt (-1.5200277e-12 2.5254258e-12 -2.938657e-06) triclinic box = (-9.4908124 -8.2192869 -12.251961) to (9.4908124 8.2192869 12.251961) with tilt (-1.5200277e-12 2.5254258e-12 -2.938657e-06) triclinic box = (-9.4908124 -8.2192869 -12.251961) to (9.4908124 8.2192869 12.251961) with tilt (-1.5204075e-12 2.5254258e-12 -2.938657e-06) triclinic box = (-9.4908124 -8.2192869 -12.251961) to (9.4908124 8.2192869 12.251961) with tilt (-1.5204075e-12 2.5260567e-12 -2.938657e-06) triclinic box = (-9.4908124 -8.2192869 -12.251961) to (9.4908124 8.2192869 12.251961) with tilt (-1.5204075e-12 2.5260567e-12 -2.9393911e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036004 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021435441 estimated relative force accuracy = 6.4552194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.044405152 -1.3020884 -2848.9014 -2848.9126 -7092.8055 1.6461698e-07 -5.3602011e-08 0.0054727824 -30.026873 -2811.647 -2811.6581 -7000.0547 1.6246432e-07 -5.2901072e-08 0.0054012163 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4931827 -8.2192869 -12.251961) to (9.4931827 8.2192869 12.251961) with tilt (-1.5204075e-12 2.5260567e-12 -2.9393911e-06) triclinic box = (-9.4931827 -8.2213397 -12.251961) to (9.4931827 8.2213397 12.251961) with tilt (-1.5204075e-12 2.5260567e-12 -2.9393911e-06) triclinic box = (-9.4931827 -8.2213397 -12.255021) to (9.4931827 8.2213397 12.255021) with tilt (-1.5204075e-12 2.5260567e-12 -2.9393911e-06) triclinic box = (-9.4931827 -8.2213397 -12.255021) to (9.4931827 8.2213397 12.255021) with tilt (-1.5207872e-12 2.5260567e-12 -2.9393911e-06) triclinic box = (-9.4931827 -8.2213397 -12.255021) to (9.4931827 8.2213397 12.255021) with tilt (-1.5207872e-12 2.5266876e-12 -2.9393911e-06) triclinic box = (-9.4931827 -8.2213397 -12.255021) to (9.4931827 8.2213397 12.255021) with tilt (-1.5207872e-12 2.5266876e-12 -2.9401252e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034645 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021450782 estimated relative force accuracy = 6.4598394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.055437875 -1.3020495 -3626.4351 -3626.4505 -8153.9557 1.6467065e-07 -5.3270495e-08 0.0054594923 -30.025974 -3579.0132 -3579.0284 -8047.3286 1.6251729e-07 -5.2573891e-08 0.0053881 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.495553 -8.2213397 -12.255021) to (9.495553 8.2213397 12.255021) with tilt (-1.5207872e-12 2.5266876e-12 -2.9401252e-06) triclinic box = (-9.495553 -8.2233924 -12.255021) to (9.495553 8.2233924 12.255021) with tilt (-1.5207872e-12 2.5266876e-12 -2.9401252e-06) triclinic box = (-9.495553 -8.2233924 -12.258081) to (9.495553 8.2233924 12.258081) with tilt (-1.5207872e-12 2.5266876e-12 -2.9401252e-06) triclinic box = (-9.495553 -8.2233924 -12.258081) to (9.495553 8.2233924 12.258081) with tilt (-1.5211669e-12 2.5266876e-12 -2.9401252e-06) triclinic box = (-9.495553 -8.2233924 -12.258081) to (9.495553 8.2233924 12.258081) with tilt (-1.5211669e-12 2.5273185e-12 -2.9401252e-06) triclinic box = (-9.495553 -8.2233924 -12.258081) to (9.495553 8.2233924 12.258081) with tilt (-1.5211669e-12 2.5273185e-12 -2.9408593e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033285 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021466132 estimated relative force accuracy = 6.464462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.066472095 -1.3020034 -4403.0345 -4403.0549 -9213.8457 1.6465833e-07 -5.2630369e-08 0.005554788 -30.024911 -4345.4572 -4345.4773 -9093.3587 1.6250513e-07 -5.1942136e-08 0.0054821495 Loop time of 5.61e-07 on 1 procs for 0 steps with 432 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4979234 -8.2233924 -12.258081) to (9.4979234 8.2233924 12.258081) with tilt (-1.5211669e-12 2.5273185e-12 -2.9408593e-06) triclinic box = (-9.4979234 -8.2254452 -12.258081) to (9.4979234 8.2254452 12.258081) with tilt (-1.5211669e-12 2.5273185e-12 -2.9408593e-06) triclinic box = (-9.4979234 -8.2254452 -12.261141) to (9.4979234 8.2254452 12.261141) with tilt (-1.5211669e-12 2.5273185e-12 -2.9408593e-06) triclinic box = (-9.4979234 -8.2254452 -12.261141) to (9.4979234 8.2254452 12.261141) with tilt (-1.5215466e-12 2.5273185e-12 -2.9408593e-06) triclinic box = (-9.4979234 -8.2254452 -12.261141) to (9.4979234 8.2254452 12.261141) with tilt (-1.5215466e-12 2.5279494e-12 -2.9408593e-06) triclinic box = (-9.4979234 -8.2254452 -12.261141) to (9.4979234 8.2254452 12.261141) with tilt (-1.5215466e-12 2.5279494e-12 -2.9415934e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031926 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021481491 estimated relative force accuracy = 6.4690871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.07750793 -1.3019499 -5178.6734 -5178.6952 -10272.477 1.6457175e-07 -5.2648574e-08 0.0059271881 -30.023679 -5110.9533 -5110.9748 -10138.147 1.6241968e-07 -5.1960102e-08 0.0058496799 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5002937 -8.2254452 -12.261141) to (9.5002937 8.2254452 12.261141) with tilt (-1.5215466e-12 2.5279494e-12 -2.9415934e-06) triclinic box = (-9.5002937 -8.227498 -12.261141) to (9.5002937 8.227498 12.261141) with tilt (-1.5215466e-12 2.5279494e-12 -2.9415934e-06) triclinic box = (-9.5002937 -8.227498 -12.264201) to (9.5002937 8.227498 12.264201) with tilt (-1.5215466e-12 2.5279494e-12 -2.9415934e-06) triclinic box = (-9.5002937 -8.227498 -12.264201) to (9.5002937 8.227498 12.264201) with tilt (-1.5219264e-12 2.5279494e-12 -2.9415934e-06) triclinic box = (-9.5002937 -8.227498 -12.264201) to (9.5002937 8.227498 12.264201) with tilt (-1.5219264e-12 2.5285802e-12 -2.9415934e-06) triclinic box = (-9.5002937 -8.227498 -12.264201) to (9.5002937 8.227498 12.264201) with tilt (-1.5219264e-12 2.5285802e-12 -2.9423275e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030567 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021496858 estimated relative force accuracy = 6.4737148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.088545294 -1.3018893 -5953.4171 -5953.4436 -11329.832 1.6465494e-07 -5.3019226e-08 0.0053433137 -30.022281 -5875.5659 -5875.592 -11181.675 1.6250179e-07 -5.2325907e-08 0.0052734406 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.502664 -8.227498 -12.264201) to (9.502664 8.227498 12.264201) with tilt (-1.5219264e-12 2.5285802e-12 -2.9423275e-06) triclinic box = (-9.502664 -8.2295508 -12.264201) to (9.502664 8.2295508 12.264201) with tilt (-1.5219264e-12 2.5285802e-12 -2.9423275e-06) triclinic box = (-9.502664 -8.2295508 -12.267261) to (9.502664 8.2295508 12.267261) with tilt (-1.5219264e-12 2.5285802e-12 -2.9423275e-06) triclinic box = (-9.502664 -8.2295508 -12.267261) to (9.502664 8.2295508 12.267261) with tilt (-1.5223061e-12 2.5285802e-12 -2.9423275e-06) triclinic box = (-9.502664 -8.2295508 -12.267261) to (9.502664 8.2295508 12.267261) with tilt (-1.5223061e-12 2.5292111e-12 -2.9423275e-06) triclinic box = (-9.502664 -8.2295508 -12.267261) to (9.502664 8.2295508 12.267261) with tilt (-1.5223061e-12 2.5292111e-12 -2.9430617e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029208 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021512233 estimated relative force accuracy = 6.4783451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.099584123 -1.3018216 -6727.2504 -6727.2794 -12385.893 1.6464001e-07 -5.2986125e-08 0.0055799518 -30.020718 -6639.28 -6639.3085 -12223.926 1.6248705e-07 -5.2293239e-08 0.0055069843 Loop time of 5.82e-07 on 1 procs for 0 steps with 432 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5050344 -8.2295508 -12.267261) to (9.5050344 8.2295508 12.267261) with tilt (-1.5223061e-12 2.5292111e-12 -2.9430617e-06) triclinic box = (-9.5050344 -8.2316035 -12.267261) to (9.5050344 8.2316035 12.267261) with tilt (-1.5223061e-12 2.5292111e-12 -2.9430617e-06) triclinic box = (-9.5050344 -8.2316035 -12.270321) to (9.5050344 8.2316035 12.270321) with tilt (-1.5223061e-12 2.5292111e-12 -2.9430617e-06) triclinic box = (-9.5050344 -8.2316035 -12.270321) to (9.5050344 8.2316035 12.270321) with tilt (-1.5226858e-12 2.5292111e-12 -2.9430617e-06) triclinic box = (-9.5050344 -8.2316035 -12.270321) to (9.5050344 8.2316035 12.270321) with tilt (-1.5226858e-12 2.529842e-12 -2.9430617e-06) triclinic box = (-9.5050344 -8.2316035 -12.270321) to (9.5050344 8.2316035 12.270321) with tilt (-1.5226858e-12 2.529842e-12 -2.9437958e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027849 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021527617 estimated relative force accuracy = 6.4829779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.11062452 -1.3017464 -7500.1125 -7500.1466 -13440.707 1.6461159e-07 -5.2544036e-08 0.0057351031 -30.018985 -7402.0355 -7402.0692 -13264.947 1.6245901e-07 -5.1856932e-08 0.0056601067 Loop time of 6.02e-07 on 1 procs for 0 steps with 432 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5074047 -8.2316035 -12.270321) to (9.5074047 8.2316035 12.270321) with tilt (-1.5226858e-12 2.529842e-12 -2.9437958e-06) triclinic box = (-9.5074047 -8.2336563 -12.270321) to (9.5074047 8.2336563 12.270321) with tilt (-1.5226858e-12 2.529842e-12 -2.9437958e-06) triclinic box = (-9.5074047 -8.2336563 -12.27338) to (9.5074047 8.2336563 12.27338) with tilt (-1.5226858e-12 2.529842e-12 -2.9437958e-06) triclinic box = (-9.5074047 -8.2336563 -12.27338) to (9.5074047 8.2336563 12.27338) with tilt (-1.5230655e-12 2.529842e-12 -2.9437958e-06) triclinic box = (-9.5074047 -8.2336563 -12.27338) to (9.5074047 8.2336563 12.27338) with tilt (-1.5230655e-12 2.5304729e-12 -2.9437958e-06) triclinic box = (-9.5074047 -8.2336563 -12.27338) to (9.5074047 8.2336563 12.27338) with tilt (-1.5230655e-12 2.5304729e-12 -2.9445299e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702649 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021543009 estimated relative force accuracy = 6.4876133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.12166654 -1.3016641 -8272.0883 -8272.1249 -14494.259 1.6464643e-07 -5.2491486e-08 0.0054535389 -30.017088 -8163.9164 -8163.9525 -14304.721 1.624934e-07 -5.1805069e-08 0.0053822244 Loop time of 6.12e-07 on 1 procs for 0 steps with 432 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.509775 -8.2336563 -12.27338) to (9.509775 8.2336563 12.27338) with tilt (-1.5230655e-12 2.5304729e-12 -2.9445299e-06) triclinic box = (-9.509775 -8.2357091 -12.27338) to (9.509775 8.2357091 12.27338) with tilt (-1.5230655e-12 2.5304729e-12 -2.9445299e-06) triclinic box = (-9.509775 -8.2357091 -12.27644) to (9.509775 8.2357091 12.27644) with tilt (-1.5230655e-12 2.5304729e-12 -2.9445299e-06) triclinic box = (-9.509775 -8.2357091 -12.27644) to (9.509775 8.2357091 12.27644) with tilt (-1.5234452e-12 2.5304729e-12 -2.9445299e-06) triclinic box = (-9.509775 -8.2357091 -12.27644) to (9.509775 8.2357091 12.27644) with tilt (-1.5234452e-12 2.5311038e-12 -2.9445299e-06) triclinic box = (-9.509775 -8.2357091 -12.27644) to (9.509775 8.2357091 12.27644) with tilt (-1.5234452e-12 2.5311038e-12 -2.945264e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025131 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002155841 estimated relative force accuracy = 6.4922513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.13270994 -1.3015746 -9043.1442 -9043.1839 -15546.533 1.6467257e-07 -5.2537289e-08 0.0057779212 -30.015023 -8924.8894 -8924.9286 -15343.235 1.6251919e-07 -5.1850273e-08 0.0057023649 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5121454 -8.2357091 -12.27644) to (9.5121454 8.2357091 12.27644) with tilt (-1.5234452e-12 2.5311038e-12 -2.945264e-06) triclinic box = (-9.5121454 -8.2377618 -12.27644) to (9.5121454 8.2377618 12.27644) with tilt (-1.5234452e-12 2.5311038e-12 -2.945264e-06) triclinic box = (-9.5121454 -8.2377618 -12.2795) to (9.5121454 8.2377618 12.2795) with tilt (-1.5234452e-12 2.5311038e-12 -2.945264e-06) triclinic box = (-9.5121454 -8.2377618 -12.2795) to (9.5121454 8.2377618 12.2795) with tilt (-1.523825e-12 2.5311038e-12 -2.945264e-06) triclinic box = (-9.5121454 -8.2377618 -12.2795) to (9.5121454 8.2377618 12.2795) with tilt (-1.523825e-12 2.5317347e-12 -2.945264e-06) triclinic box = (-9.5121454 -8.2377618 -12.2795) to (9.5121454 8.2377618 12.2795) with tilt (-1.523825e-12 2.5317347e-12 -2.9459981e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023772 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002157382 estimated relative force accuracy = 6.4968918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.14375488 -1.3014777 -9813.2681 -9813.3122 -16597.534 1.6493204e-07 -5.1564607e-08 0.0055335687 -30.01279 -9684.9426 -9684.9861 -16380.493 1.6277526e-07 -5.089031e-08 0.0054612077 Loop time of 5.71e-07 on 1 procs for 0 steps with 432 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5145157 -8.2377618 -12.2795) to (9.5145157 8.2377618 12.2795) with tilt (-1.523825e-12 2.5317347e-12 -2.9459981e-06) triclinic box = (-9.5145157 -8.2398146 -12.2795) to (9.5145157 8.2398146 12.2795) with tilt (-1.523825e-12 2.5317347e-12 -2.9459981e-06) triclinic box = (-9.5145157 -8.2398146 -12.28256) to (9.5145157 8.2398146 12.28256) with tilt (-1.523825e-12 2.5317347e-12 -2.9459981e-06) triclinic box = (-9.5145157 -8.2398146 -12.28256) to (9.5145157 8.2398146 12.28256) with tilt (-1.5242047e-12 2.5317347e-12 -2.9459981e-06) triclinic box = (-9.5145157 -8.2398146 -12.28256) to (9.5145157 8.2398146 12.28256) with tilt (-1.5242047e-12 2.5323655e-12 -2.9459981e-06) triclinic box = (-9.5145157 -8.2398146 -12.28256) to (9.5145157 8.2398146 12.28256) with tilt (-1.5242047e-12 2.5323655e-12 -2.9467322e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022413 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021589238 estimated relative force accuracy = 6.5015349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.15480141 -1.3013738 -10582.49 -10582.539 -17647.328 1.6511137e-07 -5.1117596e-08 0.0056940888 -30.010394 -10444.105 -10444.154 -17416.559 1.6295225e-07 -5.0449145e-08 0.0056196287 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.516886 -8.2398146 -12.28256) to (9.516886 8.2398146 12.28256) with tilt (-1.5242047e-12 2.5323655e-12 -2.9467322e-06) triclinic box = (-9.516886 -8.2418674 -12.28256) to (9.516886 8.2418674 12.28256) with tilt (-1.5242047e-12 2.5323655e-12 -2.9467322e-06) triclinic box = (-9.516886 -8.2418674 -12.28562) to (9.516886 8.2418674 12.28562) with tilt (-1.5242047e-12 2.5323655e-12 -2.9467322e-06) triclinic box = (-9.516886 -8.2418674 -12.28562) to (9.516886 8.2418674 12.28562) with tilt (-1.5245844e-12 2.5323655e-12 -2.9467322e-06) triclinic box = (-9.516886 -8.2418674 -12.28562) to (9.516886 8.2418674 12.28562) with tilt (-1.5245844e-12 2.5329964e-12 -2.9467322e-06) triclinic box = (-9.516886 -8.2418674 -12.28562) to (9.516886 8.2418674 12.28562) with tilt (-1.5245844e-12 2.5329964e-12 -2.9474663e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021055 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021604664 estimated relative force accuracy = 6.5061805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.16584945 -1.3012624 -11350.77 -11350.821 -18695.794 1.6502799e-07 -5.1416631e-08 0.0053697621 -30.007823 -11202.339 -11202.39 -18451.314 1.6286996e-07 -5.0744269e-08 0.0052995431 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5192564 -8.2418674 -12.28562) to (9.5192564 8.2418674 12.28562) with tilt (-1.5245844e-12 2.5329964e-12 -2.9474663e-06) triclinic box = (-9.5192564 -8.2439201 -12.28562) to (9.5192564 8.2439201 12.28562) with tilt (-1.5245844e-12 2.5329964e-12 -2.9474663e-06) triclinic box = (-9.5192564 -8.2439201 -12.28868) to (9.5192564 8.2439201 12.28868) with tilt (-1.5245844e-12 2.5329964e-12 -2.9474663e-06) triclinic box = (-9.5192564 -8.2439201 -12.28868) to (9.5192564 8.2439201 12.28868) with tilt (-1.5249641e-12 2.5329964e-12 -2.9474663e-06) triclinic box = (-9.5192564 -8.2439201 -12.28868) to (9.5192564 8.2439201 12.28868) with tilt (-1.5249641e-12 2.5336273e-12 -2.9474663e-06) triclinic box = (-9.5192564 -8.2439201 -12.28868) to (9.5192564 8.2439201 12.28868) with tilt (-1.5249641e-12 2.5336273e-12 -2.9482005e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019696 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021620099 estimated relative force accuracy = 6.5108287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.17689887 -1.3011441 -12118.18 -12118.235 -19743.069 1.6497384e-07 -5.1169204e-08 0.0054180285 -30.005097 -11959.714 -11959.768 -19484.894 1.6281652e-07 -5.0500078e-08 0.0053471784 Loop time of 1.082e-06 on 1 procs for 0 steps with 432 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5216267 -8.2439201 -12.28868) to (9.5216267 8.2439201 12.28868) with tilt (-1.5249641e-12 2.5336273e-12 -2.9482005e-06) triclinic box = (-9.5216267 -8.2459729 -12.28868) to (9.5216267 8.2459729 12.28868) with tilt (-1.5249641e-12 2.5336273e-12 -2.9482005e-06) triclinic box = (-9.5216267 -8.2459729 -12.29174) to (9.5216267 8.2459729 12.29174) with tilt (-1.5249641e-12 2.5336273e-12 -2.9482005e-06) triclinic box = (-9.5216267 -8.2459729 -12.29174) to (9.5216267 8.2459729 12.29174) with tilt (-1.5253439e-12 2.5336273e-12 -2.9482005e-06) triclinic box = (-9.5216267 -8.2459729 -12.29174) to (9.5216267 8.2459729 12.29174) with tilt (-1.5253439e-12 2.5342582e-12 -2.9482005e-06) triclinic box = (-9.5216267 -8.2459729 -12.29174) to (9.5216267 8.2459729 12.29174) with tilt (-1.5253439e-12 2.5342582e-12 -2.9489346e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018338 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021635543 estimated relative force accuracy = 6.5154795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.18794986 -1.3010184 -12884.66 -12884.717 -20789.051 1.6496044e-07 -5.0919579e-08 0.0055899468 -30.002197 -12716.17 -12716.227 -20517.199 1.628033e-07 -5.0253717e-08 0.0055168486 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.523997 -8.2459729 -12.29174) to (9.523997 8.2459729 12.29174) with tilt (-1.5253439e-12 2.5342582e-12 -2.9489346e-06) triclinic box = (-9.523997 -8.2480257 -12.29174) to (9.523997 8.2480257 12.29174) with tilt (-1.5253439e-12 2.5342582e-12 -2.9489346e-06) triclinic box = (-9.523997 -8.2480257 -12.2948) to (9.523997 8.2480257 12.2948) with tilt (-1.5253439e-12 2.5342582e-12 -2.9489346e-06) triclinic box = (-9.523997 -8.2480257 -12.2948) to (9.523997 8.2480257 12.2948) with tilt (-1.5257236e-12 2.5342582e-12 -2.9489346e-06) triclinic box = (-9.523997 -8.2480257 -12.2948) to (9.523997 8.2480257 12.2948) with tilt (-1.5257236e-12 2.5348891e-12 -2.9489346e-06) triclinic box = (-9.523997 -8.2480257 -12.2948) to (9.523997 8.2480257 12.2948) with tilt (-1.5257236e-12 2.5348891e-12 -2.9496687e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2701698 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021650995 estimated relative force accuracy = 6.5201329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.19900238 -1.3008854 -13650.23 -13650.291 -21833.809 1.6500242e-07 -5.1096776e-08 0.0057005685 -29.99913 -13471.729 -13471.79 -21548.294 1.6284473e-07 -5.0428597e-08 0.0056260237 Loop time of 5.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5263674 -8.2480257 -12.2948) to (9.5263674 8.2480257 12.2948) with tilt (-1.5257236e-12 2.5348891e-12 -2.9496687e-06) triclinic box = (-9.5263674 -8.2500784 -12.2948) to (9.5263674 8.2500784 12.2948) with tilt (-1.5257236e-12 2.5348891e-12 -2.9496687e-06) triclinic box = (-9.5263674 -8.2500784 -12.29786) to (9.5263674 8.2500784 12.29786) with tilt (-1.5257236e-12 2.5348891e-12 -2.9496687e-06) triclinic box = (-9.5263674 -8.2500784 -12.29786) to (9.5263674 8.2500784 12.29786) with tilt (-1.5261033e-12 2.5348891e-12 -2.9496687e-06) triclinic box = (-9.5263674 -8.2500784 -12.29786) to (9.5263674 8.2500784 12.29786) with tilt (-1.5261033e-12 2.53552e-12 -2.9496687e-06) triclinic box = (-9.5263674 -8.2500784 -12.29786) to (9.5263674 8.2500784 12.29786) with tilt (-1.5261033e-12 2.53552e-12 -2.9504028e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015621 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021666456 estimated relative force accuracy = 6.5247888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.21005624 -1.3007454 -14414.889 -14414.952 -22877.32 1.648953e-07 -5.084818e-08 0.0055931394 -29.995902 -14226.389 -14226.452 -22578.159 1.6273901e-07 -5.0183252e-08 0.0055199994 Loop time of 5.9e-07 on 1 procs for 0 steps with 432 atoms 169.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5287377 -8.2500784 -12.29786) to (9.5287377 8.2500784 12.29786) with tilt (-1.5261033e-12 2.53552e-12 -2.9504028e-06) triclinic box = (-9.5287377 -8.2521312 -12.29786) to (9.5287377 8.2521312 12.29786) with tilt (-1.5261033e-12 2.53552e-12 -2.9504028e-06) triclinic box = (-9.5287377 -8.2521312 -12.30092) to (9.5287377 8.2521312 12.30092) with tilt (-1.5261033e-12 2.53552e-12 -2.9504028e-06) triclinic box = (-9.5287377 -8.2521312 -12.30092) to (9.5287377 8.2521312 12.30092) with tilt (-1.526483e-12 2.53552e-12 -2.9504028e-06) triclinic box = (-9.5287377 -8.2521312 -12.30092) to (9.5287377 8.2521312 12.30092) with tilt (-1.526483e-12 2.5361508e-12 -2.9504028e-06) triclinic box = (-9.5287377 -8.2521312 -12.30092) to (9.5287377 8.2521312 12.30092) with tilt (-1.526483e-12 2.5361508e-12 -2.9511369e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014263 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021681925 estimated relative force accuracy = 6.5294473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 784 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0.22111158 -1.300598 -15178.647 -15178.715 -23919.589 1.6487153e-07 -5.0384962e-08 0.0056761756 -29.992502 -14980.16 -14980.227 -23606.798 1.6271555e-07 -4.9726091e-08 0.0056019498 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 111.1241177799960127 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4789607 -8.2521312 -12.30092) to (9.4789607 8.2521312 12.30092) with tilt (-1.526483e-12 2.5361508e-12 -2.9511369e-06) triclinic box = (-9.4789607 -8.2090231 -12.30092) to (9.4789607 8.2090231 12.30092) with tilt (-1.526483e-12 2.5361508e-12 -2.9511369e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.526483e-12 2.5361508e-12 -2.9511369e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5361508e-12 -2.9511369e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5229023e-12 -2.9511369e-06) triclinic box = (-9.4789607 -8.2090231 -12.236661) to (9.4789607 8.2090231 12.236661) with tilt (-1.5185089e-12 2.5229023e-12 -2.9357205e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042803 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021358862 estimated relative force accuracy = 6.4321577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 784 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 784 0 -1.3021743 1052.7121 1052.719 -1767.6416 1.6617221e-07 -4.9890983e-08 0.005548174 -30.028853 1038.9461 1038.9529 -1744.5266 1.6399922e-07 -4.9238572e-08 0.005475622 790 0 -1.3021802 -0.010376586 -0.011037637 0.004631214 1.2403705e-08 -1.8132189e-08 0.0024109951 -30.028989 -0.010240894 -0.010893301 0.0045706528 1.2241506e-08 -1.7895079e-08 0.0023794672 Loop time of 0.0629617 on 1 procs for 6 steps with 432 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 = -30.0288534221029 -30.0289885807573 -30.0289885807573 Force two-norm initial, final = 253.38141 0.0017458854 Force max component initial, final = 193.80216 0.001210105 Final line search alpha, max atom move = 0.041318728 5e-05 Iterations, force evaluations = 6 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031032 | 0.031032 | 0.031032 | 0.0 | 49.29 Bond | 0.0069435 | 0.0069435 | 0.0069435 | 0.0 | 11.03 Kspace | 0.01013 | 0.01013 | 0.01013 | 0.0 | 16.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022067 | 0.00022067 | 0.00022067 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4317e-05 | 2.4317e-05 | 2.4317e-05 | 0.0 | 0.04 Other | | 0.01461 | | | 23.21 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041964 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021371039 estimated relative force accuracy = 6.4358248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 790 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 790 0.029684556 -1.3021802 -0.0071590854 -0.007819267 0.0039860461 1.246092e-08 -1.8555227e-08 0.0024109655 -30.028989 -0.007065468 -0.0077170165 0.0039339216 1.2297972e-08 -1.8312586e-08 0.0023794379 835 0.00027375319 -1.3021879 247.39406 247.39573 -2590.4271 8.907006e-09 -1.2060012e-08 0.0059968183 -30.029166 244.15895 244.1606 -2556.5528 8.7905315e-09 -1.1902306e-08 0.0059183995 Loop time of 0.209313 on 1 procs for 45 steps with 432 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 = -30.0289885273357 -30.0291659612922 -30.0291659227498 Force two-norm initial, final = 11.607841 0.098840641 Force max component initial, final = 0.68454213 0.0063128986 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13657 | 0.13657 | 0.13657 | 0.0 | 65.25 Bond | 0.02677 | 0.02677 | 0.02677 | 0.0 | 12.79 Kspace | 0.044374 | 0.044374 | 0.044374 | 0.0 | 21.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010565 | 0.0010565 | 0.0010565 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000544 | | | 0.26 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-9.4339952 -8.2111375 -12.233019) to (9.4339952 8.2111375 12.233019) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4339952 -8.1700818 -12.233019) to (9.4339952 8.1700818 12.233019) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4339952 -8.1700818 -12.171854) to (9.4339952 8.1700818 12.171854) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4339952 -8.1700818 -12.171854) to (9.4339952 8.1700818 12.171854) with tilt (-8.2633838e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4339952 -8.1700818 -12.171854) to (9.4339952 8.1700818 12.171854) with tilt (-8.2633838e-14 2.1053138e-12 -2.8974242e-06) triclinic box = (-9.4339952 -8.1700818 -12.171854) to (9.4339952 8.1700818 12.171854) with tilt (-8.2633838e-14 2.1053138e-12 -2.8829371e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069178 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021066722 estimated relative force accuracy = 6.3441809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.21982658 -1.3009638 16050.117 16050.197 19034.279 9.0431234e-09 -1.2646122e-08 0.0062477817 -30.000939 15840.234 15840.312 18785.373 8.9248689e-09 -1.2480752e-08 0.0061660811 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4363655 -8.1700818 -12.171854) to (9.4363655 8.1700818 12.171854) with tilt (-8.2633838e-14 2.1053138e-12 -2.8829371e-06) triclinic box = (-9.4363655 -8.1721346 -12.171854) to (9.4363655 8.1721346 12.171854) with tilt (-8.2633838e-14 2.1053138e-12 -2.8829371e-06) triclinic box = (-9.4363655 -8.1721346 -12.174912) to (9.4363655 8.1721346 12.174912) with tilt (-8.2633838e-14 2.1053138e-12 -2.8829371e-06) triclinic box = (-9.4363655 -8.1721346 -12.174912) to (9.4363655 8.1721346 12.174912) with tilt (-8.26546e-14 2.1053138e-12 -2.8829371e-06) triclinic box = (-9.4363655 -8.1721346 -12.174912) to (9.4363655 8.1721346 12.174912) with tilt (-8.26546e-14 2.1058427e-12 -2.8829371e-06) triclinic box = (-9.4363655 -8.1721346 -12.174912) to (9.4363655 8.1721346 12.174912) with tilt (-8.26546e-14 2.1058427e-12 -2.8836615e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067817 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021081858 estimated relative force accuracy = 6.3487388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.20885059 -1.3009875 15281.69 15281.768 17941.388 9.0123309e-09 -1.2796966e-08 0.0062084118 -30.001486 15081.855 15081.932 17706.773 8.8944791e-09 -1.2629623e-08 0.0061272261 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 atoms 383.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4387359 -8.1721346 -12.174912) to (9.4387359 8.1721346 12.174912) with tilt (-8.26546e-14 2.1058427e-12 -2.8836615e-06) triclinic box = (-9.4387359 -8.1741873 -12.174912) to (9.4387359 8.1741873 12.174912) with tilt (-8.26546e-14 2.1058427e-12 -2.8836615e-06) triclinic box = (-9.4387359 -8.1741873 -12.17797) to (9.4387359 8.1741873 12.17797) with tilt (-8.26546e-14 2.1058427e-12 -2.8836615e-06) triclinic box = (-9.4387359 -8.1741873 -12.17797) to (9.4387359 8.1741873 12.17797) with tilt (-8.2675362e-14 2.1058427e-12 -2.8836615e-06) triclinic box = (-9.4387359 -8.1741873 -12.17797) to (9.4387359 8.1741873 12.17797) with tilt (-8.2675362e-14 2.1063717e-12 -2.8836615e-06) triclinic box = (-9.4387359 -8.1741873 -12.17797) to (9.4387359 8.1741873 12.17797) with tilt (-8.2675362e-14 2.1063717e-12 -2.8843858e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066455 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021097001 estimated relative force accuracy = 6.3532993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.19786163 -1.3011162 14481.73 14481.803 16848.804 8.9194004e-09 -1.2795896e-08 0.0060503327 -30.004452 14292.356 14292.428 16628.477 8.8027638e-09 -1.2628567e-08 0.0059712141 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4411062 -8.1741873 -12.17797) to (9.4411062 8.1741873 12.17797) with tilt (-8.2675362e-14 2.1063717e-12 -2.8843858e-06) triclinic box = (-9.4411062 -8.1762401 -12.17797) to (9.4411062 8.1762401 12.17797) with tilt (-8.2675362e-14 2.1063717e-12 -2.8843858e-06) triclinic box = (-9.4411062 -8.1762401 -12.181029) to (9.4411062 8.1762401 12.181029) with tilt (-8.2675362e-14 2.1063717e-12 -2.8843858e-06) triclinic box = (-9.4411062 -8.1762401 -12.181029) to (9.4411062 8.1762401 12.181029) with tilt (-8.2696124e-14 2.1063717e-12 -2.8843858e-06) triclinic box = (-9.4411062 -8.1762401 -12.181029) to (9.4411062 8.1762401 12.181029) with tilt (-8.2696124e-14 2.1069007e-12 -2.8843858e-06) triclinic box = (-9.4411062 -8.1762401 -12.181029) to (9.4411062 8.1762401 12.181029) with tilt (-8.2696124e-14 2.1069007e-12 -2.8851102e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065094 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021112154 estimated relative force accuracy = 6.3578623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.18687105 -1.3012374 13682.731 13682.8 15757.587 8.9438726e-09 -1.2179879e-08 0.0062700185 -30.007248 13503.806 13503.873 15551.53 8.826916e-09 -1.2020606e-08 0.0061880271 Loop time of 2.104e-06 on 1 procs for 0 steps with 432 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 | | 2.104e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4434766 -8.1762401 -12.181029) to (9.4434766 8.1762401 12.181029) with tilt (-8.2696124e-14 2.1069007e-12 -2.8851102e-06) triclinic box = (-9.4434766 -8.1782929 -12.181029) to (9.4434766 8.1782929 12.181029) with tilt (-8.2696124e-14 2.1069007e-12 -2.8851102e-06) triclinic box = (-9.4434766 -8.1782929 -12.184087) to (9.4434766 8.1782929 12.184087) with tilt (-8.2696124e-14 2.1069007e-12 -2.8851102e-06) triclinic box = (-9.4434766 -8.1782929 -12.184087) to (9.4434766 8.1782929 12.184087) with tilt (-8.2716887e-14 2.1069007e-12 -2.8851102e-06) triclinic box = (-9.4434766 -8.1782929 -12.184087) to (9.4434766 8.1782929 12.184087) with tilt (-8.2716887e-14 2.1074297e-12 -2.8851102e-06) triclinic box = (-9.4434766 -8.1782929 -12.184087) to (9.4434766 8.1782929 12.184087) with tilt (-8.2716887e-14 2.1074297e-12 -2.8858345e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063733 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021127314 estimated relative force accuracy = 6.3624279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.17587872 -1.3013516 12884.712 12884.777 14667.692 8.9659212e-09 -1.176802e-08 0.0061754845 -30.00988 12716.222 12716.287 14475.887 8.8486763e-09 -1.1614132e-08 0.0060947293 Loop time of 1.142e-06 on 1 procs for 0 steps with 432 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4458469 -8.1782929 -12.184087) to (9.4458469 8.1782929 12.184087) with tilt (-8.2716887e-14 2.1074297e-12 -2.8858345e-06) triclinic box = (-9.4458469 -8.1803457 -12.184087) to (9.4458469 8.1803457 12.184087) with tilt (-8.2716887e-14 2.1074297e-12 -2.8858345e-06) triclinic box = (-9.4458469 -8.1803457 -12.187145) to (9.4458469 8.1803457 12.187145) with tilt (-8.2716887e-14 2.1074297e-12 -2.8858345e-06) triclinic box = (-9.4458469 -8.1803457 -12.187145) to (9.4458469 8.1803457 12.187145) with tilt (-8.2737649e-14 2.1074297e-12 -2.8858345e-06) triclinic box = (-9.4458469 -8.1803457 -12.187145) to (9.4458469 8.1803457 12.187145) with tilt (-8.2737649e-14 2.1079586e-12 -2.8858345e-06) triclinic box = (-9.4458469 -8.1803457 -12.187145) to (9.4458469 8.1803457 12.187145) with tilt (-8.2737649e-14 2.1079586e-12 -2.8865589e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062372 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021142483 estimated relative force accuracy = 6.3669961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.1648846 -1.3014582 12087.693 12087.754 13579.147 9.059688e-09 -1.191054e-08 0.0061791723 -30.012339 11929.626 11929.685 13401.577 8.9412169e-09 -1.1754789e-08 0.0060983689 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4482173 -8.1803457 -12.187145) to (9.4482173 8.1803457 12.187145) with tilt (-8.2737649e-14 2.1079586e-12 -2.8865589e-06) triclinic box = (-9.4482173 -8.1823985 -12.187145) to (9.4482173 8.1823985 12.187145) with tilt (-8.2737649e-14 2.1079586e-12 -2.8865589e-06) triclinic box = (-9.4482173 -8.1823985 -12.190203) to (9.4482173 8.1823985 12.190203) with tilt (-8.2737649e-14 2.1079586e-12 -2.8865589e-06) triclinic box = (-9.4482173 -8.1823985 -12.190203) to (9.4482173 8.1823985 12.190203) with tilt (-8.2758411e-14 2.1079586e-12 -2.8865589e-06) triclinic box = (-9.4482173 -8.1823985 -12.190203) to (9.4482173 8.1823985 12.190203) with tilt (-8.2758411e-14 2.1084876e-12 -2.8865589e-06) triclinic box = (-9.4482173 -8.1823985 -12.190203) to (9.4482173 8.1823985 12.190203) with tilt (-8.2758411e-14 2.1084876e-12 -2.8872832e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706101 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021157661 estimated relative force accuracy = 6.3715668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.15388889 -1.3015578 11291.607 11291.663 12491.924 9.0704402e-09 -1.2076511e-08 0.006120717 -30.014636 11143.95 11144.005 12328.571 8.9518285e-09 -1.191859e-08 0.006040678 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4505876 -8.1823985 -12.190203) to (9.4505876 8.1823985 12.190203) with tilt (-8.2758411e-14 2.1084876e-12 -2.8872832e-06) triclinic box = (-9.4505876 -8.1844513 -12.190203) to (9.4505876 8.1844513 12.190203) with tilt (-8.2758411e-14 2.1084876e-12 -2.8872832e-06) triclinic box = (-9.4505876 -8.1844513 -12.193262) to (9.4505876 8.1844513 12.193262) with tilt (-8.2758411e-14 2.1084876e-12 -2.8872832e-06) triclinic box = (-9.4505876 -8.1844513 -12.193262) to (9.4505876 8.1844513 12.193262) with tilt (-8.2779173e-14 2.1084876e-12 -2.8872832e-06) triclinic box = (-9.4505876 -8.1844513 -12.193262) to (9.4505876 8.1844513 12.193262) with tilt (-8.2779173e-14 2.1090166e-12 -2.8872832e-06) triclinic box = (-9.4505876 -8.1844513 -12.193262) to (9.4505876 8.1844513 12.193262) with tilt (-8.2779173e-14 2.1090166e-12 -2.8880076e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059649 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021172847 estimated relative force accuracy = 6.37614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.14289136 -1.30165 10496.505 10496.558 11406.054 9.0387259e-09 -1.2355901e-08 0.006033116 -30.016762 10359.245 10359.297 11256.9 8.9205289e-09 -1.2194326e-08 0.0059542226 Loop time of 1.282e-06 on 1 procs for 0 steps with 432 atoms 234.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.452958 -8.1844513 -12.193262) to (9.452958 8.1844513 12.193262) with tilt (-8.2779173e-14 2.1090166e-12 -2.8880076e-06) triclinic box = (-9.452958 -8.1865041 -12.193262) to (9.452958 8.1865041 12.193262) with tilt (-8.2779173e-14 2.1090166e-12 -2.8880076e-06) triclinic box = (-9.452958 -8.1865041 -12.19632) to (9.452958 8.1865041 12.19632) with tilt (-8.2779173e-14 2.1090166e-12 -2.8880076e-06) triclinic box = (-9.452958 -8.1865041 -12.19632) to (9.452958 8.1865041 12.19632) with tilt (-8.2799936e-14 2.1090166e-12 -2.8880076e-06) triclinic box = (-9.452958 -8.1865041 -12.19632) to (9.452958 8.1865041 12.19632) with tilt (-8.2799936e-14 2.1095455e-12 -2.8880076e-06) triclinic box = (-9.452958 -8.1865041 -12.19632) to (9.452958 8.1865041 12.19632) with tilt (-8.2799936e-14 2.1095455e-12 -2.888732e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058289 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021188042 estimated relative force accuracy = 6.3807158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.1318922 -1.3017349 9702.3796 9702.4279 10321.481 8.9642704e-09 -1.2350538e-08 0.006102636 -30.01872 9575.5041 9575.5519 10186.51 8.847047e-09 -1.2189033e-08 0.0060228335 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4553283 -8.1865041 -12.19632) to (9.4553283 8.1865041 12.19632) with tilt (-8.2799936e-14 2.1095455e-12 -2.888732e-06) triclinic box = (-9.4553283 -8.1885568 -12.19632) to (9.4553283 8.1885568 12.19632) with tilt (-8.2799936e-14 2.1095455e-12 -2.888732e-06) triclinic box = (-9.4553283 -8.1885568 -12.199378) to (9.4553283 8.1885568 12.199378) with tilt (-8.2799936e-14 2.1095455e-12 -2.888732e-06) triclinic box = (-9.4553283 -8.1885568 -12.199378) to (9.4553283 8.1885568 12.199378) with tilt (-8.2820698e-14 2.1095455e-12 -2.888732e-06) triclinic box = (-9.4553283 -8.1885568 -12.199378) to (9.4553283 8.1885568 12.199378) with tilt (-8.2820698e-14 2.1100745e-12 -2.888732e-06) triclinic box = (-9.4553283 -8.1885568 -12.199378) to (9.4553283 8.1885568 12.199378) with tilt (-8.2820698e-14 2.1100745e-12 -2.8894563e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056928 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021203245 estimated relative force accuracy = 6.3852942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.12089128 -1.3018126 8909.2001 8909.2454 9238.2817 8.8544621e-09 -1.1866659e-08 0.0060946505 -30.020511 8792.6969 8792.7416 9117.4751 8.7386747e-09 -1.1711482e-08 0.0060149524 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4576987 -8.1885568 -12.199378) to (9.4576987 8.1885568 12.199378) with tilt (-8.2820698e-14 2.1100745e-12 -2.8894563e-06) triclinic box = (-9.4576987 -8.1906096 -12.199378) to (9.4576987 8.1906096 12.199378) with tilt (-8.2820698e-14 2.1100745e-12 -2.8894563e-06) triclinic box = (-9.4576987 -8.1906096 -12.202436) to (9.4576987 8.1906096 12.202436) with tilt (-8.2820698e-14 2.1100745e-12 -2.8894563e-06) triclinic box = (-9.4576987 -8.1906096 -12.202436) to (9.4576987 8.1906096 12.202436) with tilt (-8.284146e-14 2.1100745e-12 -2.8894563e-06) triclinic box = (-9.4576987 -8.1906096 -12.202436) to (9.4576987 8.1906096 12.202436) with tilt (-8.284146e-14 2.1106035e-12 -2.8894563e-06) triclinic box = (-9.4576987 -8.1906096 -12.202436) to (9.4576987 8.1906096 12.202436) with tilt (-8.284146e-14 2.1106035e-12 -2.8901807e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055567 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021218456 estimated relative force accuracy = 6.3898751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.10988874 -1.301883 8116.9838 8117.0251 8156.3678 8.7248577e-09 -1.1063684e-08 0.0059690015 -30.022136 8010.8402 8010.881 8049.7091 8.610765e-09 -1.0919007e-08 0.0058909465 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.460069 -8.1906096 -12.202436) to (9.460069 8.1906096 12.202436) with tilt (-8.284146e-14 2.1106035e-12 -2.8901807e-06) triclinic box = (-9.460069 -8.1926624 -12.202436) to (9.460069 8.1926624 12.202436) with tilt (-8.284146e-14 2.1106035e-12 -2.8901807e-06) triclinic box = (-9.460069 -8.1926624 -12.205495) to (9.460069 8.1926624 12.205495) with tilt (-8.284146e-14 2.1106035e-12 -2.8901807e-06) triclinic box = (-9.460069 -8.1926624 -12.205495) to (9.460069 8.1926624 12.205495) with tilt (-8.2862223e-14 2.1106035e-12 -2.8901807e-06) triclinic box = (-9.460069 -8.1926624 -12.205495) to (9.460069 8.1926624 12.205495) with tilt (-8.2862223e-14 2.1111325e-12 -2.8901807e-06) triclinic box = (-9.460069 -8.1926624 -12.205495) to (9.460069 8.1926624 12.205495) with tilt (-8.2862223e-14 2.1111325e-12 -2.890905e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054206 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021233676 estimated relative force accuracy = 6.3944586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.098884528 -1.3019462 7325.743 7325.7807 7075.7659 8.6563461e-09 -1.108907e-08 0.006329696 -30.023592 7229.9462 7229.9834 6983.238 8.5431493e-09 -1.0944061e-08 0.0062469243 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4624394 -8.1926624 -12.205495) to (9.4624394 8.1926624 12.205495) with tilt (-8.2862223e-14 2.1111325e-12 -2.890905e-06) triclinic box = (-9.4624394 -8.1947152 -12.205495) to (9.4624394 8.1947152 12.205495) with tilt (-8.2862223e-14 2.1111325e-12 -2.890905e-06) triclinic box = (-9.4624394 -8.1947152 -12.208553) to (9.4624394 8.1947152 12.208553) with tilt (-8.2862223e-14 2.1111325e-12 -2.890905e-06) triclinic box = (-9.4624394 -8.1947152 -12.208553) to (9.4624394 8.1947152 12.208553) with tilt (-8.2882985e-14 2.1111325e-12 -2.890905e-06) triclinic box = (-9.4624394 -8.1947152 -12.208553) to (9.4624394 8.1947152 12.208553) with tilt (-8.2882985e-14 2.1116614e-12 -2.890905e-06) triclinic box = (-9.4624394 -8.1947152 -12.208553) to (9.4624394 8.1947152 12.208553) with tilt (-8.2882985e-14 2.1116614e-12 -2.8916294e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052846 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021248905 estimated relative force accuracy = 6.3990446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.087878564 -1.3020021 6535.4402 6535.4736 5996.5176 8.6195445e-09 -1.151192e-08 0.0059770324 -30.024883 6449.978 6450.011 5918.1027 8.506829e-09 -1.1361381e-08 0.0058988723 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4648097 -8.1947152 -12.208553) to (9.4648097 8.1947152 12.208553) with tilt (-8.2882985e-14 2.1116614e-12 -2.8916294e-06) triclinic box = (-9.4648097 -8.196768 -12.208553) to (9.4648097 8.196768 12.208553) with tilt (-8.2882985e-14 2.1116614e-12 -2.8916294e-06) triclinic box = (-9.4648097 -8.196768 -12.211611) to (9.4648097 8.196768 12.211611) with tilt (-8.2882985e-14 2.1116614e-12 -2.8916294e-06) triclinic box = (-9.4648097 -8.196768 -12.211611) to (9.4648097 8.196768 12.211611) with tilt (-8.2903747e-14 2.1116614e-12 -2.8916294e-06) triclinic box = (-9.4648097 -8.196768 -12.211611) to (9.4648097 8.196768 12.211611) with tilt (-8.2903747e-14 2.1121904e-12 -2.8916294e-06) triclinic box = (-9.4648097 -8.196768 -12.211611) to (9.4648097 8.196768 12.211611) with tilt (-8.2903747e-14 2.1121904e-12 -2.8923537e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051485 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021264142 estimated relative force accuracy = 6.4036332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.076871051 -1.3020505 5746.1269 5746.1553 4918.5852 8.6609029e-09 -1.1593902e-08 0.0060976806 -30.025999 5670.9863 5671.0143 4854.2661 8.5476466e-09 -1.1442291e-08 0.0060179428 Loop time of 9.62e-07 on 1 procs for 0 steps with 432 atoms 623.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4671801 -8.196768 -12.211611) to (9.4671801 8.196768 12.211611) with tilt (-8.2903747e-14 2.1121904e-12 -2.8923537e-06) triclinic box = (-9.4671801 -8.1988208 -12.211611) to (9.4671801 8.1988208 12.211611) with tilt (-8.2903747e-14 2.1121904e-12 -2.8923537e-06) triclinic box = (-9.4671801 -8.1988208 -12.214669) to (9.4671801 8.1988208 12.214669) with tilt (-8.2903747e-14 2.1121904e-12 -2.8923537e-06) triclinic box = (-9.4671801 -8.1988208 -12.214669) to (9.4671801 8.1988208 12.214669) with tilt (-8.2924509e-14 2.1121904e-12 -2.8923537e-06) triclinic box = (-9.4671801 -8.1988208 -12.214669) to (9.4671801 8.1988208 12.214669) with tilt (-8.2924509e-14 2.1127194e-12 -2.8923537e-06) triclinic box = (-9.4671801 -8.1988208 -12.214669) to (9.4671801 8.1988208 12.214669) with tilt (-8.2924509e-14 2.1127194e-12 -2.8930781e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050125 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021279387 estimated relative force accuracy = 6.4082243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.065861747 -1.3020921 4957.7293 4957.7534 3841.931 8.6998194e-09 -1.1547343e-08 0.0056074833 -30.026958 4892.8983 4892.9222 3791.6911 8.5860542e-09 -1.1396342e-08 0.0055341558 Loop time of 2.234e-06 on 1 procs for 0 steps with 432 atoms 134.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.234e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4695504 -8.1988208 -12.214669) to (9.4695504 8.1988208 12.214669) with tilt (-8.2924509e-14 2.1127194e-12 -2.8930781e-06) triclinic box = (-9.4695504 -8.2008735 -12.214669) to (9.4695504 8.2008735 12.214669) with tilt (-8.2924509e-14 2.1127194e-12 -2.8930781e-06) triclinic box = (-9.4695504 -8.2008735 -12.217728) to (9.4695504 8.2008735 12.217728) with tilt (-8.2924509e-14 2.1127194e-12 -2.8930781e-06) triclinic box = (-9.4695504 -8.2008735 -12.217728) to (9.4695504 8.2008735 12.217728) with tilt (-8.2945272e-14 2.1127194e-12 -2.8930781e-06) triclinic box = (-9.4695504 -8.2008735 -12.217728) to (9.4695504 8.2008735 12.217728) with tilt (-8.2945272e-14 2.1132484e-12 -2.8930781e-06) triclinic box = (-9.4695504 -8.2008735 -12.217728) to (9.4695504 8.2008735 12.217728) with tilt (-8.2945272e-14 2.1132484e-12 -2.8938025e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048765 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021294641 estimated relative force accuracy = 6.412818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.054850908 -1.3021262 4170.3017 4170.3241 2766.6045 8.9145638e-09 -1.1580356e-08 0.0057869513 -30.027743 4115.7678 4115.7899 2730.4264 8.7979905e-09 -1.1428923e-08 0.0057112769 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4719208 -8.2008735 -12.217728) to (9.4719208 8.2008735 12.217728) with tilt (-8.2945272e-14 2.1132484e-12 -2.8938025e-06) triclinic box = (-9.4719208 -8.2029263 -12.217728) to (9.4719208 8.2029263 12.217728) with tilt (-8.2945272e-14 2.1132484e-12 -2.8938025e-06) triclinic box = (-9.4719208 -8.2029263 -12.220786) to (9.4719208 8.2029263 12.220786) with tilt (-8.2945272e-14 2.1132484e-12 -2.8938025e-06) triclinic box = (-9.4719208 -8.2029263 -12.220786) to (9.4719208 8.2029263 12.220786) with tilt (-8.2966034e-14 2.1132484e-12 -2.8938025e-06) triclinic box = (-9.4719208 -8.2029263 -12.220786) to (9.4719208 8.2029263 12.220786) with tilt (-8.2966034e-14 2.1137773e-12 -2.8938025e-06) triclinic box = (-9.4719208 -8.2029263 -12.220786) to (9.4719208 8.2029263 12.220786) with tilt (-8.2966034e-14 2.1137773e-12 -2.8945268e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047404 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021309904 estimated relative force accuracy = 6.4174143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.043838408 -1.3021531 3383.8234 3383.8411 1692.6019 9.0032512e-09 -1.1168588e-08 0.0056767904 -30.028363 3339.5741 3339.5915 1670.4682 8.885518e-09 -1.1022539e-08 0.0056025565 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4742911 -8.2029263 -12.220786) to (9.4742911 8.2029263 12.220786) with tilt (-8.2966034e-14 2.1137773e-12 -2.8945268e-06) triclinic box = (-9.4742911 -8.2049791 -12.220786) to (9.4742911 8.2049791 12.220786) with tilt (-8.2966034e-14 2.1137773e-12 -2.8945268e-06) triclinic box = (-9.4742911 -8.2049791 -12.223844) to (9.4742911 8.2049791 12.223844) with tilt (-8.2966034e-14 2.1137773e-12 -2.8945268e-06) triclinic box = (-9.4742911 -8.2049791 -12.223844) to (9.4742911 8.2049791 12.223844) with tilt (-8.2986796e-14 2.1137773e-12 -2.8945268e-06) triclinic box = (-9.4742911 -8.2049791 -12.223844) to (9.4742911 8.2049791 12.223844) with tilt (-8.2986796e-14 2.1143063e-12 -2.8945268e-06) triclinic box = (-9.4742911 -8.2049791 -12.223844) to (9.4742911 8.2049791 12.223844) with tilt (-8.2986796e-14 2.1143063e-12 -2.8952512e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046044 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021325175 estimated relative force accuracy = 6.4220131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.032824198 -1.3021726 2598.3098 2598.3228 619.88997 9.1435664e-09 -1.07315e-08 0.0061032271 -30.028813 2564.3324 2564.3452 611.78383 9.0239984e-09 -1.0591167e-08 0.0060234169 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4766615 -8.2049791 -12.223844) to (9.4766615 8.2049791 12.223844) with tilt (-8.2986796e-14 2.1143063e-12 -2.8952512e-06) triclinic box = (-9.4766615 -8.2070319 -12.223844) to (9.4766615 8.2070319 12.223844) with tilt (-8.2986796e-14 2.1143063e-12 -2.8952512e-06) triclinic box = (-9.4766615 -8.2070319 -12.226902) to (9.4766615 8.2070319 12.226902) with tilt (-8.2986796e-14 2.1143063e-12 -2.8952512e-06) triclinic box = (-9.4766615 -8.2070319 -12.226902) to (9.4766615 8.2070319 12.226902) with tilt (-8.3007558e-14 2.1143063e-12 -2.8952512e-06) triclinic box = (-9.4766615 -8.2070319 -12.226902) to (9.4766615 8.2070319 12.226902) with tilt (-8.3007558e-14 2.1148353e-12 -2.8952512e-06) triclinic box = (-9.4766615 -8.2070319 -12.226902) to (9.4766615 8.2070319 12.226902) with tilt (-8.3007558e-14 2.1148353e-12 -2.8959755e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044684 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021340454 estimated relative force accuracy = 6.4266144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.02180846 -1.3021849 1813.7245 1813.7354 -451.53539 9.1964681e-09 -1.0740536e-08 0.0057259639 -30.029098 1790.0069 1790.0177 -445.63078 9.0762084e-09 -1.0600085e-08 0.005651087 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4790318 -8.2070319 -12.226902) to (9.4790318 8.2070319 12.226902) with tilt (-8.3007558e-14 2.1148353e-12 -2.8959755e-06) triclinic box = (-9.4790318 -8.2090847 -12.226902) to (9.4790318 8.2090847 12.226902) with tilt (-8.3007558e-14 2.1148353e-12 -2.8959755e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3007558e-14 2.1148353e-12 -2.8959755e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1148353e-12 -2.8959755e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1153643e-12 -2.8959755e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1153643e-12 -2.8966999e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043324 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021355742 estimated relative force accuracy = 6.4312184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.010790972 -1.30219 1030.0697 1030.0756 -1521.6273 9.219995e-09 -1.0365727e-08 0.0060217208 -30.029216 1016.5998 1016.6056 -1501.7294 9.0994276e-09 -1.0230178e-08 0.0059429763 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4814022 -8.2090847 -12.229961) to (9.4814022 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1153643e-12 -2.8966999e-06) triclinic box = (-9.4814022 -8.2111375 -12.229961) to (9.4814022 8.2111375 12.229961) with tilt (-8.3028321e-14 2.1153643e-12 -2.8966999e-06) triclinic box = (-9.4814022 -8.2111375 -12.233019) to (9.4814022 8.2111375 12.233019) with tilt (-8.3028321e-14 2.1153643e-12 -2.8966999e-06) triclinic box = (-9.4814022 -8.2111375 -12.233019) to (9.4814022 8.2111375 12.233019) with tilt (-8.3049083e-14 2.1153643e-12 -2.8966999e-06) triclinic box = (-9.4814022 -8.2111375 -12.233019) to (9.4814022 8.2111375 12.233019) with tilt (-8.3049083e-14 2.1158932e-12 -2.8966999e-06) triclinic box = (-9.4814022 -8.2111375 -12.233019) to (9.4814022 8.2111375 12.233019) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041964 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021371039 estimated relative force accuracy = 6.4358248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.00027375319 -1.3021879 247.39406 247.39573 -2590.4271 9.3050321e-09 -1.0327846e-08 0.0059968181 -30.029166 244.15895 244.1606 -2556.5528 9.1833527e-09 -1.0192792e-08 0.0059183993 Loop time of 1.734e-06 on 1 procs for 0 steps with 432 atoms 173.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.734e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4837725 -8.2111375 -12.233019) to (9.4837725 8.2111375 12.233019) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4837725 -8.2131903 -12.233019) to (9.4837725 8.2131903 12.233019) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4837725 -8.2131903 -12.236077) to (9.4837725 8.2131903 12.236077) with tilt (-8.3049083e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4837725 -8.2131903 -12.236077) to (9.4837725 8.2131903 12.236077) with tilt (-8.3069845e-14 2.1158932e-12 -2.8974242e-06) triclinic box = (-9.4837725 -8.2131903 -12.236077) to (9.4837725 8.2131903 12.236077) with tilt (-8.3069845e-14 2.1164222e-12 -2.8974242e-06) triclinic box = (-9.4837725 -8.2131903 -12.236077) to (9.4837725 8.2131903 12.236077) with tilt (-8.3069845e-14 2.1164222e-12 -2.8981486e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040605 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021386344 estimated relative force accuracy = 6.4404339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.011294164 -1.3021784 -534.35511 -534.35552 -3657.9601 9.3817377e-09 -1.0719466e-08 0.0058599217 -30.028948 -527.36749 -527.3679 -3610.126 9.2590552e-09 -1.0579291e-08 0.0057832931 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4861429 -8.2131903 -12.236077) to (9.4861429 8.2131903 12.236077) with tilt (-8.3069845e-14 2.1164222e-12 -2.8981486e-06) triclinic box = (-9.4861429 -8.215243 -12.236077) to (9.4861429 8.215243 12.236077) with tilt (-8.3069845e-14 2.1164222e-12 -2.8981486e-06) triclinic box = (-9.4861429 -8.215243 -12.239135) to (9.4861429 8.215243 12.239135) with tilt (-8.3069845e-14 2.1164222e-12 -2.8981486e-06) triclinic box = (-9.4861429 -8.215243 -12.239135) to (9.4861429 8.215243 12.239135) with tilt (-8.3090608e-14 2.1164222e-12 -2.8981486e-06) triclinic box = (-9.4861429 -8.215243 -12.239135) to (9.4861429 8.215243 12.239135) with tilt (-8.3090608e-14 2.1169512e-12 -2.8981486e-06) triclinic box = (-9.4861429 -8.215243 -12.239135) to (9.4861429 8.215243 12.239135) with tilt (-8.3090608e-14 2.1169512e-12 -2.8988729e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039245 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021401657 estimated relative force accuracy = 6.4450455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.022316109 -1.302162 -1315.2142 -1315.2183 -4724.1793 9.3950495e-09 -1.0500029e-08 0.0060526271 -30.028568 -1298.0155 -1298.0195 -4662.4024 9.2721929e-09 -1.0362723e-08 0.0059734785 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4885132 -8.215243 -12.239135) to (9.4885132 8.215243 12.239135) with tilt (-8.3090608e-14 2.1169512e-12 -2.8988729e-06) triclinic box = (-9.4885132 -8.2172958 -12.239135) to (9.4885132 8.2172958 12.239135) with tilt (-8.3090608e-14 2.1169512e-12 -2.8988729e-06) triclinic box = (-9.4885132 -8.2172958 -12.242194) to (9.4885132 8.2172958 12.242194) with tilt (-8.3090608e-14 2.1169512e-12 -2.8988729e-06) triclinic box = (-9.4885132 -8.2172958 -12.242194) to (9.4885132 8.2172958 12.242194) with tilt (-8.311137e-14 2.1169512e-12 -2.8988729e-06) triclinic box = (-9.4885132 -8.2172958 -12.242194) to (9.4885132 8.2172958 12.242194) with tilt (-8.311137e-14 2.1174801e-12 -2.8988729e-06) triclinic box = (-9.4885132 -8.2172958 -12.242194) to (9.4885132 8.2172958 12.242194) with tilt (-8.311137e-14 2.1174801e-12 -2.8995973e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037885 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021416979 estimated relative force accuracy = 6.4496597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.033339575 -1.3021379 -2095.0527 -2095.0603 -5789.1123 9.3955852e-09 -9.9589295e-09 0.0057632033 -30.028013 -2067.6562 -2067.6638 -5713.4097 9.2727216e-09 -9.8286993e-09 0.0056878394 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4908836 -8.2172958 -12.242194) to (9.4908836 8.2172958 12.242194) with tilt (-8.311137e-14 2.1174801e-12 -2.8995973e-06) triclinic box = (-9.4908836 -8.2193486 -12.242194) to (9.4908836 8.2193486 12.242194) with tilt (-8.311137e-14 2.1174801e-12 -2.8995973e-06) triclinic box = (-9.4908836 -8.2193486 -12.245252) to (9.4908836 8.2193486 12.245252) with tilt (-8.311137e-14 2.1174801e-12 -2.8995973e-06) triclinic box = (-9.4908836 -8.2193486 -12.245252) to (9.4908836 8.2193486 12.245252) with tilt (-8.3132132e-14 2.1174801e-12 -2.8995973e-06) triclinic box = (-9.4908836 -8.2193486 -12.245252) to (9.4908836 8.2193486 12.245252) with tilt (-8.3132132e-14 2.1180091e-12 -2.8995973e-06) triclinic box = (-9.4908836 -8.2193486 -12.245252) to (9.4908836 8.2193486 12.245252) with tilt (-8.3132132e-14 2.1180091e-12 -2.9003217e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036526 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002143231 estimated relative force accuracy = 6.4542764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.044364778 -1.3021068 -2873.9908 -2874.0036 -6852.7531 9.4866319e-09 -9.3539927e-09 0.0057060146 -30.027296 -2836.4084 -2836.421 -6763.1415 9.3625777e-09 -9.231673e-09 0.0056313986 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4932539 -8.2193486 -12.245252) to (9.4932539 8.2193486 12.245252) with tilt (-8.3132132e-14 2.1180091e-12 -2.9003217e-06) triclinic box = (-9.4932539 -8.2214014 -12.245252) to (9.4932539 8.2214014 12.245252) with tilt (-8.3132132e-14 2.1180091e-12 -2.9003217e-06) triclinic box = (-9.4932539 -8.2214014 -12.24831) to (9.4932539 8.2214014 12.24831) with tilt (-8.3132132e-14 2.1180091e-12 -2.9003217e-06) triclinic box = (-9.4932539 -8.2214014 -12.24831) to (9.4932539 8.2214014 12.24831) with tilt (-8.3152894e-14 2.1180091e-12 -2.9003217e-06) triclinic box = (-9.4932539 -8.2214014 -12.24831) to (9.4932539 8.2214014 12.24831) with tilt (-8.3152894e-14 2.1185381e-12 -2.9003217e-06) triclinic box = (-9.4932539 -8.2214014 -12.24831) to (9.4932539 8.2214014 12.24831) with tilt (-8.3152894e-14 2.1185381e-12 -2.901046e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035166 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021447649 estimated relative force accuracy = 6.4588957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.055391535 -1.3020684 -3652.0284 -3652.0445 -7915.1209 9.492294e-09 -9.6324325e-09 0.0056929842 -30.026412 -3604.2718 -3604.2876 -7811.6169 9.3681658e-09 -9.5064717e-09 0.0056185385 Loop time of 3.197e-06 on 1 procs for 0 steps with 432 atoms 187.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.197e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4956243 -8.2214014 -12.24831) to (9.4956243 8.2214014 12.24831) with tilt (-8.3152894e-14 2.1185381e-12 -2.901046e-06) triclinic box = (-9.4956243 -8.2234542 -12.24831) to (9.4956243 8.2234542 12.24831) with tilt (-8.3152894e-14 2.1185381e-12 -2.901046e-06) triclinic box = (-9.4956243 -8.2234542 -12.251368) to (9.4956243 8.2234542 12.251368) with tilt (-8.3152894e-14 2.1185381e-12 -2.901046e-06) triclinic box = (-9.4956243 -8.2234542 -12.251368) to (9.4956243 8.2234542 12.251368) with tilt (-8.3173657e-14 2.1185381e-12 -2.901046e-06) triclinic box = (-9.4956243 -8.2234542 -12.251368) to (9.4956243 8.2234542 12.251368) with tilt (-8.3173657e-14 2.1190671e-12 -2.901046e-06) triclinic box = (-9.4956243 -8.2234542 -12.251368) to (9.4956243 8.2234542 12.251368) with tilt (-8.3173657e-14 2.1190671e-12 -2.9017704e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033807 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021462996 estimated relative force accuracy = 6.4635175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.066419812 -1.3020229 -4429.1073 -4429.1257 -8976.2021 9.5342926e-09 -9.4022887e-09 0.0056203118 -30.025362 -4371.189 -4371.2072 -8858.8227 9.4096152e-09 -9.2793375e-09 0.0055468165 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4979946 -8.2234542 -12.251368) to (9.4979946 8.2234542 12.251368) with tilt (-8.3173657e-14 2.1190671e-12 -2.9017704e-06) triclinic box = (-9.4979946 -8.225507 -12.251368) to (9.4979946 8.225507 12.251368) with tilt (-8.3173657e-14 2.1190671e-12 -2.9017704e-06) triclinic box = (-9.4979946 -8.225507 -12.254427) to (9.4979946 8.225507 12.254427) with tilt (-8.3173657e-14 2.1190671e-12 -2.9017704e-06) triclinic box = (-9.4979946 -8.225507 -12.254427) to (9.4979946 8.225507 12.254427) with tilt (-8.3194419e-14 2.1190671e-12 -2.9017704e-06) triclinic box = (-9.4979946 -8.225507 -12.254427) to (9.4979946 8.225507 12.254427) with tilt (-8.3194419e-14 2.119596e-12 -2.9017704e-06) triclinic box = (-9.4979946 -8.225507 -12.254427) to (9.4979946 8.225507 12.254427) with tilt (-8.3194419e-14 2.119596e-12 -2.9024947e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032448 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021478352 estimated relative force accuracy = 6.468142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.077449696 -1.30197 -5205.24 -5205.2644 -10036.009 9.6628506e-09 -9.7153307e-09 0.0055301706 -30.024142 -5137.1725 -5137.1965 -9904.7705 9.536492e-09 -9.5882859e-09 0.005457854 Loop time of 2.364e-06 on 1 procs for 0 steps with 432 atoms 423.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.364e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.500365 -8.225507 -12.254427) to (9.500365 8.225507 12.254427) with tilt (-8.3194419e-14 2.119596e-12 -2.9024947e-06) triclinic box = (-9.500365 -8.2275597 -12.254427) to (9.500365 8.2275597 12.254427) with tilt (-8.3194419e-14 2.119596e-12 -2.9024947e-06) triclinic box = (-9.500365 -8.2275597 -12.257485) to (9.500365 8.2275597 12.257485) with tilt (-8.3194419e-14 2.119596e-12 -2.9024947e-06) triclinic box = (-9.500365 -8.2275597 -12.257485) to (9.500365 8.2275597 12.257485) with tilt (-8.3215181e-14 2.119596e-12 -2.9024947e-06) triclinic box = (-9.500365 -8.2275597 -12.257485) to (9.500365 8.2275597 12.257485) with tilt (-8.3215181e-14 2.120125e-12 -2.9024947e-06) triclinic box = (-9.500365 -8.2275597 -12.257485) to (9.500365 8.2275597 12.257485) with tilt (-8.3215181e-14 2.120125e-12 -2.9032191e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031089 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021493717 estimated relative force accuracy = 6.4727689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.088481139 -1.3019099 -5980.4682 -5980.4955 -11094.528 9.7791693e-09 -1.0068162e-08 0.0058472338 -30.022756 -5902.2633 -5902.2901 -10949.447 9.6512898e-09 -9.9365034e-09 0.005770771 Loop time of 1.042e-06 on 1 procs for 0 steps with 432 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5027353 -8.2275597 -12.257485) to (9.5027353 8.2275597 12.257485) with tilt (-8.3215181e-14 2.120125e-12 -2.9032191e-06) triclinic box = (-9.5027353 -8.2296125 -12.257485) to (9.5027353 8.2296125 12.257485) with tilt (-8.3215181e-14 2.120125e-12 -2.9032191e-06) triclinic box = (-9.5027353 -8.2296125 -12.260543) to (9.5027353 8.2296125 12.260543) with tilt (-8.3215181e-14 2.120125e-12 -2.9032191e-06) triclinic box = (-9.5027353 -8.2296125 -12.260543) to (9.5027353 8.2296125 12.260543) with tilt (-8.3235943e-14 2.120125e-12 -2.9032191e-06) triclinic box = (-9.5027353 -8.2296125 -12.260543) to (9.5027353 8.2296125 12.260543) with tilt (-8.3235943e-14 2.120654e-12 -2.9032191e-06) triclinic box = (-9.5027353 -8.2296125 -12.260543) to (9.5027353 8.2296125 12.260543) with tilt (-8.3235943e-14 2.120654e-12 -2.9039434e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702973 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002150909 estimated relative force accuracy = 6.4773985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.099514227 -1.3018426 -6754.7753 -6754.806 -12151.774 9.727042e-09 -1.0548309e-08 0.0055062832 -30.021204 -6666.4449 -6666.4752 -11992.869 9.5998441e-09 -1.0410371e-08 0.005434279 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5051057 -8.2296125 -12.260543) to (9.5051057 8.2296125 12.260543) with tilt (-8.3235943e-14 2.120654e-12 -2.9039434e-06) triclinic box = (-9.5051057 -8.2316653 -12.260543) to (9.5051057 8.2316653 12.260543) with tilt (-8.3235943e-14 2.120654e-12 -2.9039434e-06) triclinic box = (-9.5051057 -8.2316653 -12.263601) to (9.5051057 8.2316653 12.263601) with tilt (-8.3235943e-14 2.120654e-12 -2.9039434e-06) triclinic box = (-9.5051057 -8.2316653 -12.263601) to (9.5051057 8.2316653 12.263601) with tilt (-8.3256706e-14 2.120654e-12 -2.9039434e-06) triclinic box = (-9.5051057 -8.2316653 -12.263601) to (9.5051057 8.2316653 12.263601) with tilt (-8.3256706e-14 2.121183e-12 -2.9039434e-06) triclinic box = (-9.5051057 -8.2316653 -12.263601) to (9.5051057 8.2316653 12.263601) with tilt (-8.3256706e-14 2.121183e-12 -2.9046678e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028371 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021524471 estimated relative force accuracy = 6.4820306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.11054867 -1.3017681 -7528.1383 -7528.1728 -13207.773 9.6715863e-09 -1.0683608e-08 0.0057882436 -30.019486 -7429.6949 -7429.7289 -13035.058 9.5451135e-09 -1.0543902e-08 0.0057125523 Loop time of 9.92e-07 on 1 procs for 0 steps with 432 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.507476 -8.2316653 -12.263601) to (9.507476 8.2316653 12.263601) with tilt (-8.3256706e-14 2.121183e-12 -2.9046678e-06) triclinic box = (-9.507476 -8.2337181 -12.263601) to (9.507476 8.2337181 12.263601) with tilt (-8.3256706e-14 2.121183e-12 -2.9046678e-06) triclinic box = (-9.507476 -8.2337181 -12.26666) to (9.507476 8.2337181 12.26666) with tilt (-8.3256706e-14 2.121183e-12 -2.9046678e-06) triclinic box = (-9.507476 -8.2337181 -12.26666) to (9.507476 8.2337181 12.26666) with tilt (-8.3277468e-14 2.121183e-12 -2.9046678e-06) triclinic box = (-9.507476 -8.2337181 -12.26666) to (9.507476 8.2337181 12.26666) with tilt (-8.3277468e-14 2.1217119e-12 -2.9046678e-06) triclinic box = (-9.507476 -8.2337181 -12.26666) to (9.507476 8.2337181 12.26666) with tilt (-8.3277468e-14 2.1217119e-12 -2.9053921e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027012 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021539861 estimated relative force accuracy = 6.4866652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.12158485 -1.3016862 -8300.5892 -8300.6276 -14262.454 9.717674e-09 -1.0919177e-08 0.0056192196 -30.017598 -8192.0446 -8192.0825 -14075.947 9.5905985e-09 -1.0776389e-08 0.0055457385 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5098464 -8.2337181 -12.26666) to (9.5098464 8.2337181 12.26666) with tilt (-8.3277468e-14 2.1217119e-12 -2.9053921e-06) triclinic box = (-9.5098464 -8.2357709 -12.26666) to (9.5098464 8.2357709 12.26666) with tilt (-8.3277468e-14 2.1217119e-12 -2.9053921e-06) triclinic box = (-9.5098464 -8.2357709 -12.269718) to (9.5098464 8.2357709 12.269718) with tilt (-8.3277468e-14 2.1217119e-12 -2.9053921e-06) triclinic box = (-9.5098464 -8.2357709 -12.269718) to (9.5098464 8.2357709 12.269718) with tilt (-8.329823e-14 2.1217119e-12 -2.9053921e-06) triclinic box = (-9.5098464 -8.2357709 -12.269718) to (9.5098464 8.2357709 12.269718) with tilt (-8.329823e-14 2.1222409e-12 -2.9053921e-06) triclinic box = (-9.5098464 -8.2357709 -12.269718) to (9.5098464 8.2357709 12.269718) with tilt (-8.329823e-14 2.1222409e-12 -2.9061165e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025653 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002155526 estimated relative force accuracy = 6.4913025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.13262251 -1.3015972 -9072.1235 -9072.1645 -15315.909 9.7188508e-09 -1.1717627e-08 0.005630398 -30.015546 -8953.4898 -8953.5302 -15115.627 9.59176e-09 -1.1564398e-08 0.0055567708 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5122167 -8.2357709 -12.269718) to (9.5122167 8.2357709 12.269718) with tilt (-8.329823e-14 2.1222409e-12 -2.9061165e-06) triclinic box = (-9.5122167 -8.2378237 -12.269718) to (9.5122167 8.2378237 12.269718) with tilt (-8.329823e-14 2.1222409e-12 -2.9061165e-06) triclinic box = (-9.5122167 -8.2378237 -12.272776) to (9.5122167 8.2378237 12.272776) with tilt (-8.329823e-14 2.1222409e-12 -2.9061165e-06) triclinic box = (-9.5122167 -8.2378237 -12.272776) to (9.5122167 8.2378237 12.272776) with tilt (-8.3318992e-14 2.1222409e-12 -2.9061165e-06) triclinic box = (-9.5122167 -8.2378237 -12.272776) to (9.5122167 8.2378237 12.272776) with tilt (-8.3318992e-14 2.1227699e-12 -2.9061165e-06) triclinic box = (-9.5122167 -8.2378237 -12.272776) to (9.5122167 8.2378237 12.272776) with tilt (-8.3318992e-14 2.1227699e-12 -2.9068409e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024294 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021570667 estimated relative force accuracy = 6.4959423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.14366165 -1.301501 -9842.7365 -9842.7821 -16368.111 9.694857e-09 -1.2155473e-08 0.005568686 -30.013327 -9714.0256 -9714.0707 -16154.069 9.56808e-09 -1.1996519e-08 0.0054958658 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5145871 -8.2378237 -12.272776) to (9.5145871 8.2378237 12.272776) with tilt (-8.3318992e-14 2.1227699e-12 -2.9068409e-06) triclinic box = (-9.5145871 -8.2398764 -12.272776) to (9.5145871 8.2398764 12.272776) with tilt (-8.3318992e-14 2.1227699e-12 -2.9068409e-06) triclinic box = (-9.5145871 -8.2398764 -12.275835) to (9.5145871 8.2398764 12.275835) with tilt (-8.3318992e-14 2.1227699e-12 -2.9068409e-06) triclinic box = (-9.5145871 -8.2398764 -12.275835) to (9.5145871 8.2398764 12.275835) with tilt (-8.3339755e-14 2.1227699e-12 -2.9068409e-06) triclinic box = (-9.5145871 -8.2398764 -12.275835) to (9.5145871 8.2398764 12.275835) with tilt (-8.3339755e-14 2.1232989e-12 -2.9068409e-06) triclinic box = (-9.5145871 -8.2398764 -12.275835) to (9.5145871 8.2398764 12.275835) with tilt (-8.3339755e-14 2.1232989e-12 -2.9075652e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022935 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021586083 estimated relative force accuracy = 6.5005846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.15470239 -1.3013976 -10612.439 -10612.488 -17419.011 9.6707355e-09 -1.1993616e-08 0.005483443 -30.010941 -10473.663 -10473.711 -17191.227 9.5442739e-09 -1.1836779e-08 0.0054117375 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5169574 -8.2398764 -12.275835) to (9.5169574 8.2398764 12.275835) with tilt (-8.3339755e-14 2.1232989e-12 -2.9075652e-06) triclinic box = (-9.5169574 -8.2419292 -12.275835) to (9.5169574 8.2419292 12.275835) with tilt (-8.3339755e-14 2.1232989e-12 -2.9075652e-06) triclinic box = (-9.5169574 -8.2419292 -12.278893) to (9.5169574 8.2419292 12.278893) with tilt (-8.3339755e-14 2.1232989e-12 -2.9075652e-06) triclinic box = (-9.5169574 -8.2419292 -12.278893) to (9.5169574 8.2419292 12.278893) with tilt (-8.3360517e-14 2.1232989e-12 -2.9075652e-06) triclinic box = (-9.5169574 -8.2419292 -12.278893) to (9.5169574 8.2419292 12.278893) with tilt (-8.3360517e-14 2.1238278e-12 -2.9075652e-06) triclinic box = (-9.5169574 -8.2419292 -12.278893) to (9.5169574 8.2419292 12.278893) with tilt (-8.3360517e-14 2.1238278e-12 -2.9082896e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021577 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021601507 estimated relative force accuracy = 6.5052296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.16574463 -1.3012867 -11381.2 -11381.252 -18468.662 9.7632839e-09 -1.2452738e-08 0.0054925844 -30.008384 -11232.371 -11232.422 -18227.152 9.6356121e-09 -1.2289897e-08 0.0054207594 Loop time of 5.7e-07 on 1 procs for 0 steps with 432 atoms 175.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5193278 -8.2419292 -12.278893) to (9.5193278 8.2419292 12.278893) with tilt (-8.3360517e-14 2.1238278e-12 -2.9082896e-06) triclinic box = (-9.5193278 -8.243982 -12.278893) to (9.5193278 8.243982 12.278893) with tilt (-8.3360517e-14 2.1238278e-12 -2.9082896e-06) triclinic box = (-9.5193278 -8.243982 -12.281951) to (9.5193278 8.243982 12.281951) with tilt (-8.3360517e-14 2.1238278e-12 -2.9082896e-06) triclinic box = (-9.5193278 -8.243982 -12.281951) to (9.5193278 8.243982 12.281951) with tilt (-8.3381279e-14 2.1238278e-12 -2.9082896e-06) triclinic box = (-9.5193278 -8.243982 -12.281951) to (9.5193278 8.243982 12.281951) with tilt (-8.3381279e-14 2.1243568e-12 -2.9082896e-06) triclinic box = (-9.5193278 -8.243982 -12.281951) to (9.5193278 8.243982 12.281951) with tilt (-8.3381279e-14 2.1243568e-12 -2.9090139e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020218 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021616939 estimated relative force accuracy = 6.5098771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.17678843 -1.3011689 -12149.081 -12149.136 -19517.086 9.8707399e-09 -1.3121087e-08 0.0054653008 -30.005668 -11990.211 -11990.265 -19261.866 9.7416629e-09 -1.2949506e-08 0.0053938325 Loop time of 5.71e-07 on 1 procs for 0 steps with 432 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 | | 5.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5216981 -8.243982 -12.281951) to (9.5216981 8.243982 12.281951) with tilt (-8.3381279e-14 2.1243568e-12 -2.9090139e-06) triclinic box = (-9.5216981 -8.2460348 -12.281951) to (9.5216981 8.2460348 12.281951) with tilt (-8.3381279e-14 2.1243568e-12 -2.9090139e-06) triclinic box = (-9.5216981 -8.2460348 -12.285009) to (9.5216981 8.2460348 12.285009) with tilt (-8.3381279e-14 2.1243568e-12 -2.9090139e-06) triclinic box = (-9.5216981 -8.2460348 -12.285009) to (9.5216981 8.2460348 12.285009) with tilt (-8.3402042e-14 2.1243568e-12 -2.9090139e-06) triclinic box = (-9.5216981 -8.2460348 -12.285009) to (9.5216981 8.2460348 12.285009) with tilt (-8.3402042e-14 2.1248858e-12 -2.9090139e-06) triclinic box = (-9.5216981 -8.2460348 -12.285009) to (9.5216981 8.2460348 12.285009) with tilt (-8.3402042e-14 2.1248858e-12 -2.9097383e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2701886 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002163238 estimated relative force accuracy = 6.5145271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.18783371 -1.3010437 -12916.048 -12916.107 -20564.219 1.0001127e-08 -1.3255628e-08 0.0058369391 -30.002781 -12747.148 -12747.206 -20295.306 9.8703446e-09 -1.3082288e-08 0.005760611 Loop time of 5.91e-07 on 1 procs for 0 steps with 432 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5240685 -8.2460348 -12.285009) to (9.5240685 8.2460348 12.285009) with tilt (-8.3402042e-14 2.1248858e-12 -2.9097383e-06) triclinic box = (-9.5240685 -8.2480876 -12.285009) to (9.5240685 8.2480876 12.285009) with tilt (-8.3402042e-14 2.1248858e-12 -2.9097383e-06) triclinic box = (-9.5240685 -8.2480876 -12.288068) to (9.5240685 8.2480876 12.288068) with tilt (-8.3402042e-14 2.1248858e-12 -2.9097383e-06) triclinic box = (-9.5240685 -8.2480876 -12.288068) to (9.5240685 8.2480876 12.288068) with tilt (-8.3422804e-14 2.1248858e-12 -2.9097383e-06) triclinic box = (-9.5240685 -8.2480876 -12.288068) to (9.5240685 8.2480876 12.288068) with tilt (-8.3422804e-14 2.1254147e-12 -2.9097383e-06) triclinic box = (-9.5240685 -8.2480876 -12.288068) to (9.5240685 8.2480876 12.288068) with tilt (-8.3422804e-14 2.1254147e-12 -2.9104626e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017502 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002164783 estimated relative force accuracy = 6.5191797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.1988805 -1.3009113 -13682.09 -13682.153 -21610.117 1.0132657e-08 -1.3342361e-08 0.0056599495 -29.999727 -13503.173 -13503.235 -21327.527 1.0000155e-08 -1.3167886e-08 0.0055859359 Loop time of 5.91e-07 on 1 procs for 0 steps with 432 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5264388 -8.2480876 -12.288068) to (9.5264388 8.2480876 12.288068) with tilt (-8.3422804e-14 2.1254147e-12 -2.9104626e-06) triclinic box = (-9.5264388 -8.2501404 -12.288068) to (9.5264388 8.2501404 12.288068) with tilt (-8.3422804e-14 2.1254147e-12 -2.9104626e-06) triclinic box = (-9.5264388 -8.2501404 -12.291126) to (9.5264388 8.2501404 12.291126) with tilt (-8.3422804e-14 2.1254147e-12 -2.9104626e-06) triclinic box = (-9.5264388 -8.2501404 -12.291126) to (9.5264388 8.2501404 12.291126) with tilt (-8.3443566e-14 2.1254147e-12 -2.9104626e-06) triclinic box = (-9.5264388 -8.2501404 -12.291126) to (9.5264388 8.2501404 12.291126) with tilt (-8.3443566e-14 2.1259437e-12 -2.9104626e-06) triclinic box = (-9.5264388 -8.2501404 -12.291126) to (9.5264388 8.2501404 12.291126) with tilt (-8.3443566e-14 2.1259437e-12 -2.911187e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016144 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021663288 estimated relative force accuracy = 6.5238349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.20992877 -1.3007717 -14447.226 -14447.292 -22654.767 1.0211804e-08 -1.3060528e-08 0.0053564524 -29.996509 -14258.303 -14258.368 -22358.517 1.0078267e-08 -1.2889739e-08 0.0052864075 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5288092 -8.2501404 -12.291126) to (9.5288092 8.2501404 12.291126) with tilt (-8.3443566e-14 2.1259437e-12 -2.911187e-06) triclinic box = (-9.5288092 -8.2521932 -12.291126) to (9.5288092 8.2521932 12.291126) with tilt (-8.3443566e-14 2.1259437e-12 -2.911187e-06) triclinic box = (-9.5288092 -8.2521932 -12.294184) to (9.5288092 8.2521932 12.294184) with tilt (-8.3443566e-14 2.1259437e-12 -2.911187e-06) triclinic box = (-9.5288092 -8.2521932 -12.294184) to (9.5288092 8.2521932 12.294184) with tilt (-8.3464328e-14 2.1259437e-12 -2.911187e-06) triclinic box = (-9.5288092 -8.2521932 -12.294184) to (9.5288092 8.2521932 12.294184) with tilt (-8.3464328e-14 2.1264727e-12 -2.911187e-06) triclinic box = (-9.5288092 -8.2521932 -12.294184) to (9.5288092 8.2521932 12.294184) with tilt (-8.3464328e-14 2.1264727e-12 -2.9119114e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27014785 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021678755 estimated relative force accuracy = 6.5284927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 835 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0.22097855 -1.3006248 -15211.454 -15211.523 -23698.163 1.0249129e-08 -1.2672047e-08 0.0054727738 -29.99312 -15012.538 -15012.606 -23388.268 1.0115104e-08 -1.2506338e-08 0.0054012078 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 177.15866220670037023 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4790318 -8.2521932 -12.294184) to (9.4790318 8.2521932 12.294184) with tilt (-8.3464328e-14 2.1264727e-12 -2.9119114e-06) triclinic box = (-9.4790318 -8.2090847 -12.294184) to (9.4790318 8.2090847 12.294184) with tilt (-8.3464328e-14 2.1264727e-12 -2.9119114e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3464328e-14 2.1264727e-12 -2.9119114e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1264727e-12 -2.9119114e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1153643e-12 -2.9119114e-06) triclinic box = (-9.4790318 -8.2090847 -12.229961) to (9.4790318 8.2090847 12.229961) with tilt (-8.3028321e-14 2.1153643e-12 -2.8966999e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043324 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021355742 estimated relative force accuracy = 6.4312184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 835 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 835 0 -1.30219 1030.0697 1030.0756 -1521.6273 1.0389841e-08 -1.2611939e-08 0.0060217195 -30.029216 1016.5998 1016.6056 -1501.7294 1.0253975e-08 -1.2447016e-08 0.0059429751 843 0 -1.302195 1.2911086e-05 -5.1987776e-05 -9.1919101e-05 1.1976809e-10 -2.5645852e-10 1.7379785e-05 -30.029331 1.2742252e-05 -5.1307945e-05 -9.0717099e-05 1.1820192e-10 -2.5310488e-10 1.7152514e-05 Loop time of 0.0890251 on 1 procs for 8 steps with 432 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30.0292159922809 -30.0293314131395 -30.0293314156918 Force two-norm initial, final = 230.83397 1.1739355e-05 Force max component initial, final = 166.74059 1.0085654e-05 Final line search alpha, max atom move = 1 1.0085654e-05 Iterations, force evaluations = 8 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043314 | 0.043314 | 0.043314 | 0.0 | 48.65 Bond | 0.0095972 | 0.0095972 | 0.0095972 | 0.0 | 10.78 Kspace | 0.014132 | 0.014132 | 0.014132 | 0.0 | 15.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037504 | 0.00037504 | 0.00037504 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2441e-05 | 4.2441e-05 | 4.2441e-05 | 0.0 | 0.05 Other | | 0.02157 | | | 24.22 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042439 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021368214 estimated relative force accuracy = 6.4349743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 843 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 843 0.027085775 -1.302195 0.0034134893 0.003349563 -0.0007920684 4.0039765e-11 -8.2996175e-10 1.734464e-05 -30.029331 0.003368852 0.0033057616 -0.00078171073 3.9516175e-11 -8.1910856e-10 1.7117829e-05 887 0.00059735107 -1.3022014 228.78447 228.78569 -2392.2863 -1.5456148e-09 -7.9772448e-09 0.0051280661 -30.029478 225.79271 225.79392 -2361.003 -1.5254032e-09 -7.8729285e-09 0.0050610078 Loop time of 0.200111 on 1 procs for 44 steps with 432 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -30.0293313596902 -30.0294785665021 -30.0294782629353 Force two-norm initial, final = 10.591005 0.22530818 Force max component initial, final = 0.62461281 0.013775243 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13143 | 0.13143 | 0.13143 | 0.0 | 65.68 Bond | 0.025713 | 0.025713 | 0.025713 | 0.0 | 12.85 Kspace | 0.041458 | 0.041458 | 0.041458 | 0.0 | 20.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096205 | 0.00096205 | 0.00096205 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000547 | | | 0.27 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-9.434061 -8.2111948 -12.226904) to (9.434061 8.2111948 12.226904) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.434061 -8.1701388 -12.226904) to (9.434061 8.1701388 12.226904) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.434061 -8.1701388 -12.165769) to (9.434061 8.1701388 12.165769) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.434061 -8.1701388 -12.165769) to (9.434061 8.1701388 12.165769) with tilt (1.2360777e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.434061 -8.1701388 -12.165769) to (9.434061 8.1701388 12.165769) with tilt (1.2360777e-14 1.9502753e-12 -2.8280377e-06) triclinic box = (-9.434061 -8.1701388 -12.165769) to (9.434061 8.1701388 12.165769) with tilt (1.2360777e-14 1.9502753e-12 -2.8138975e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069651 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021063941 estimated relative force accuracy = 6.3433434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.21938478 -1.3009681 16040.792 16040.875 19255.115 -1.9766779e-09 -1.0254308e-08 0.0055458038 -30.001038 15831.031 15831.113 19003.321 -1.9508294e-09 -1.0120215e-08 0.0054732828 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4364313 -8.1701388 -12.165769) to (9.4364313 8.1701388 12.165769) with tilt (1.2360777e-14 1.9502753e-12 -2.8138975e-06) triclinic box = (-9.4364313 -8.1721916 -12.165769) to (9.4364313 8.1721916 12.165769) with tilt (1.2360777e-14 1.9502753e-12 -2.8138975e-06) triclinic box = (-9.4364313 -8.1721916 -12.168826) to (9.4364313 8.1721916 12.168826) with tilt (1.2360777e-14 1.9502753e-12 -2.8138975e-06) triclinic box = (-9.4364313 -8.1721916 -12.168826) to (9.4364313 8.1721916 12.168826) with tilt (1.2363882e-14 1.9502753e-12 -2.8138975e-06) triclinic box = (-9.4364313 -8.1721916 -12.168826) to (9.4364313 8.1721916 12.168826) with tilt (1.2363882e-14 1.9507653e-12 -2.8138975e-06) triclinic box = (-9.4364313 -8.1721916 -12.168826) to (9.4364313 8.1721916 12.168826) with tilt (1.2363882e-14 1.9507653e-12 -2.8146045e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706829 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021079074 estimated relative force accuracy = 6.3479006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.20841489 -1.3009924 15271.899 15271.974 18161.043 -2.3001972e-09 -1.1620381e-08 0.0054723974 -30.001597 15072.192 15072.267 17923.556 -2.2701181e-09 -1.1468424e-08 0.0054008363 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4388017 -8.1721916 -12.168826) to (9.4388017 8.1721916 12.168826) with tilt (1.2363882e-14 1.9507653e-12 -2.8146045e-06) triclinic box = (-9.4388017 -8.1742444 -12.168826) to (9.4388017 8.1742444 12.168826) with tilt (1.2363882e-14 1.9507653e-12 -2.8146045e-06) triclinic box = (-9.4388017 -8.1742444 -12.171883) to (9.4388017 8.1742444 12.171883) with tilt (1.2363882e-14 1.9507653e-12 -2.8146045e-06) triclinic box = (-9.4388017 -8.1742444 -12.171883) to (9.4388017 8.1742444 12.171883) with tilt (1.2366988e-14 1.9507653e-12 -2.8146045e-06) triclinic box = (-9.4388017 -8.1742444 -12.171883) to (9.4388017 8.1742444 12.171883) with tilt (1.2366988e-14 1.9512553e-12 -2.8146045e-06) triclinic box = (-9.4388017 -8.1742444 -12.171883) to (9.4388017 8.1742444 12.171883) with tilt (1.2366988e-14 1.9512553e-12 -2.8153115e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066929 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021094216 estimated relative force accuracy = 6.3524605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.19743198 -1.3011214 14471.473 14471.545 17067.333 -2.5499337e-09 -1.2512134e-08 0.0052644412 -30.004573 14282.233 14282.304 16844.148 -2.5165889e-09 -1.2348516e-08 0.0051955995 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4411721 -8.1742444 -12.171883) to (9.4411721 8.1742444 12.171883) with tilt (1.2366988e-14 1.9512553e-12 -2.8153115e-06) triclinic box = (-9.4411721 -8.1762972 -12.171883) to (9.4411721 8.1762972 12.171883) with tilt (1.2366988e-14 1.9512553e-12 -2.8153115e-06) triclinic box = (-9.4411721 -8.1762972 -12.174939) to (9.4411721 8.1762972 12.174939) with tilt (1.2366988e-14 1.9512553e-12 -2.8153115e-06) triclinic box = (-9.4411721 -8.1762972 -12.174939) to (9.4411721 8.1762972 12.174939) with tilt (1.2370094e-14 1.9512553e-12 -2.8153115e-06) triclinic box = (-9.4411721 -8.1762972 -12.174939) to (9.4411721 8.1762972 12.174939) with tilt (1.2370094e-14 1.9517453e-12 -2.8153115e-06) triclinic box = (-9.4411721 -8.1762972 -12.174939) to (9.4411721 8.1762972 12.174939) with tilt (1.2370094e-14 1.9517453e-12 -2.8160186e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065567 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021109366 estimated relative force accuracy = 6.3570229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.18644744 -1.3012431 13672.004 13672.073 15974.949 -2.8040742e-09 -1.3279052e-08 0.005368607 -30.00738 13493.219 13493.287 15766.049 -2.767406e-09 -1.3105406e-08 0.0052984032 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4435424 -8.1762972 -12.174939) to (9.4435424 8.1762972 12.174939) with tilt (1.2370094e-14 1.9517453e-12 -2.8160186e-06) triclinic box = (-9.4435424 -8.17835 -12.174939) to (9.4435424 8.17835 12.174939) with tilt (1.2370094e-14 1.9517453e-12 -2.8160186e-06) triclinic box = (-9.4435424 -8.17835 -12.177996) to (9.4435424 8.17835 12.177996) with tilt (1.2370094e-14 1.9517453e-12 -2.8160186e-06) triclinic box = (-9.4435424 -8.17835 -12.177996) to (9.4435424 8.17835 12.177996) with tilt (1.2373199e-14 1.9517453e-12 -2.8160186e-06) triclinic box = (-9.4435424 -8.17835 -12.177996) to (9.4435424 8.17835 12.177996) with tilt (1.2373199e-14 1.9522353e-12 -2.8160186e-06) triclinic box = (-9.4435424 -8.17835 -12.177996) to (9.4435424 8.17835 12.177996) with tilt (1.2373199e-14 1.9522353e-12 -2.8167256e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064206 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021124524 estimated relative force accuracy = 6.3615878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.1754611 -1.3013578 12873.51 12873.576 14883.878 -3.0832853e-09 -1.4961833e-08 0.00526554 -30.010023 12705.166 12705.231 14689.245 -3.042966e-09 -1.4766181e-08 0.0051966839 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4459128 -8.17835 -12.177996) to (9.4459128 8.17835 12.177996) with tilt (1.2373199e-14 1.9522353e-12 -2.8167256e-06) triclinic box = (-9.4459128 -8.1804028 -12.177996) to (9.4459128 8.1804028 12.177996) with tilt (1.2373199e-14 1.9522353e-12 -2.8167256e-06) triclinic box = (-9.4459128 -8.1804028 -12.181053) to (9.4459128 8.1804028 12.181053) with tilt (1.2373199e-14 1.9522353e-12 -2.8167256e-06) triclinic box = (-9.4459128 -8.1804028 -12.181053) to (9.4459128 8.1804028 12.181053) with tilt (1.2376305e-14 1.9522353e-12 -2.8167256e-06) triclinic box = (-9.4459128 -8.1804028 -12.181053) to (9.4459128 8.1804028 12.181053) with tilt (1.2376305e-14 1.9527254e-12 -2.8167256e-06) triclinic box = (-9.4459128 -8.1804028 -12.181053) to (9.4459128 8.1804028 12.181053) with tilt (1.2376305e-14 1.9527254e-12 -2.8174326e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062845 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021139691 estimated relative force accuracy = 6.3661553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.16447298 -1.3014649 12076.016 12076.076 13794.191 -3.3813349e-09 -1.614788e-08 0.0054090991 -30.012494 11918.101 11918.161 13613.808 -3.3371181e-09 -1.5936719e-08 0.0053383657 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4482832 -8.1804028 -12.181053) to (9.4482832 8.1804028 12.181053) with tilt (1.2376305e-14 1.9527254e-12 -2.8174326e-06) triclinic box = (-9.4482832 -8.1824556 -12.181053) to (9.4482832 8.1824556 12.181053) with tilt (1.2376305e-14 1.9527254e-12 -2.8174326e-06) triclinic box = (-9.4482832 -8.1824556 -12.18411) to (9.4482832 8.1824556 12.18411) with tilt (1.2376305e-14 1.9527254e-12 -2.8174326e-06) triclinic box = (-9.4482832 -8.1824556 -12.18411) to (9.4482832 8.1824556 12.18411) with tilt (1.2379411e-14 1.9527254e-12 -2.8174326e-06) triclinic box = (-9.4482832 -8.1824556 -12.18411) to (9.4482832 8.1824556 12.18411) with tilt (1.2379411e-14 1.9532154e-12 -2.8174326e-06) triclinic box = (-9.4482832 -8.1824556 -12.18411) to (9.4482832 8.1824556 12.18411) with tilt (1.2379411e-14 1.9532154e-12 -2.8181396e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061484 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021154867 estimated relative force accuracy = 6.3707253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.15348318 -1.3015649 11279.472 11279.527 12705.831 -3.5438381e-09 -1.7470435e-08 0.005358962 -30.0148 11131.973 11132.028 12539.681 -3.4974963e-09 -1.7241979e-08 0.0052888843 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4506535 -8.1824556 -12.18411) to (9.4506535 8.1824556 12.18411) with tilt (1.2379411e-14 1.9532154e-12 -2.8181396e-06) triclinic box = (-9.4506535 -8.1845084 -12.18411) to (9.4506535 8.1845084 12.18411) with tilt (1.2379411e-14 1.9532154e-12 -2.8181396e-06) triclinic box = (-9.4506535 -8.1845084 -12.187166) to (9.4506535 8.1845084 12.187166) with tilt (1.2379411e-14 1.9532154e-12 -2.8181396e-06) triclinic box = (-9.4506535 -8.1845084 -12.187166) to (9.4506535 8.1845084 12.187166) with tilt (1.2382517e-14 1.9532154e-12 -2.8181396e-06) triclinic box = (-9.4506535 -8.1845084 -12.187166) to (9.4506535 8.1845084 12.187166) with tilt (1.2382517e-14 1.9537054e-12 -2.8181396e-06) triclinic box = (-9.4506535 -8.1845084 -12.187166) to (9.4506535 8.1845084 12.187166) with tilt (1.2382517e-14 1.9537054e-12 -2.8188466e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060123 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021170051 estimated relative force accuracy = 6.3752979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.14249166 -1.3016576 10483.893 10483.949 11618.788 -3.7491093e-09 -1.9235762e-08 0.0054684373 -30.016938 10346.798 10346.853 11466.852 -3.7000832e-09 -1.8984222e-08 0.005396928 Loop time of 1.413e-06 on 1 procs for 0 steps with 432 atoms 141.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.413e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4530239 -8.1845084 -12.187166) to (9.4530239 8.1845084 12.187166) with tilt (1.2382517e-14 1.9537054e-12 -2.8188466e-06) triclinic box = (-9.4530239 -8.1865612 -12.187166) to (9.4530239 8.1865612 12.187166) with tilt (1.2382517e-14 1.9537054e-12 -2.8188466e-06) triclinic box = (-9.4530239 -8.1865612 -12.190223) to (9.4530239 8.1865612 12.190223) with tilt (1.2382517e-14 1.9537054e-12 -2.8188466e-06) triclinic box = (-9.4530239 -8.1865612 -12.190223) to (9.4530239 8.1865612 12.190223) with tilt (1.2385622e-14 1.9537054e-12 -2.8188466e-06) triclinic box = (-9.4530239 -8.1865612 -12.190223) to (9.4530239 8.1865612 12.190223) with tilt (1.2385622e-14 1.9541954e-12 -2.8188466e-06) triclinic box = (-9.4530239 -8.1865612 -12.190223) to (9.4530239 8.1865612 12.190223) with tilt (1.2385622e-14 1.9541954e-12 -2.8195536e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058762 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021185243 estimated relative force accuracy = 6.3798731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.13149837 -1.3017429 9689.3087 9689.3574 10533.109 -3.9455665e-09 -2.0539203e-08 0.005386305 -30.018905 9562.6042 9562.6523 10395.37 -3.8939714e-09 -2.0270618e-08 0.0053158698 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4553943 -8.1865612 -12.190223) to (9.4553943 8.1865612 12.190223) with tilt (1.2385622e-14 1.9541954e-12 -2.8195536e-06) triclinic box = (-9.4553943 -8.188614 -12.190223) to (9.4553943 8.188614 12.190223) with tilt (1.2385622e-14 1.9541954e-12 -2.8195536e-06) triclinic box = (-9.4553943 -8.188614 -12.19328) to (9.4553943 8.188614 12.19328) with tilt (1.2385622e-14 1.9541954e-12 -2.8195536e-06) triclinic box = (-9.4553943 -8.188614 -12.19328) to (9.4553943 8.188614 12.19328) with tilt (1.2388728e-14 1.9541954e-12 -2.8195536e-06) triclinic box = (-9.4553943 -8.188614 -12.19328) to (9.4553943 8.188614 12.19328) with tilt (1.2388728e-14 1.9546854e-12 -2.8195536e-06) triclinic box = (-9.4553943 -8.188614 -12.19328) to (9.4553943 8.188614 12.19328) with tilt (1.2388728e-14 1.9546854e-12 -2.8202606e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057401 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021200444 estimated relative force accuracy = 6.3844508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.1205034 -1.3018212 8895.6506 8895.6965 9448.7299 -4.18202e-09 -2.1922632e-08 0.0055091413 -30.020711 8779.3245 8779.3699 9325.1714 -4.1273328e-09 -2.1635956e-08 0.0054370997 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4577646 -8.188614 -12.19328) to (9.4577646 8.188614 12.19328) with tilt (1.2388728e-14 1.9546854e-12 -2.8202606e-06) triclinic box = (-9.4577646 -8.1906668 -12.19328) to (9.4577646 8.1906668 12.19328) with tilt (1.2388728e-14 1.9546854e-12 -2.8202606e-06) triclinic box = (-9.4577646 -8.1906668 -12.196336) to (9.4577646 8.1906668 12.196336) with tilt (1.2388728e-14 1.9546854e-12 -2.8202606e-06) triclinic box = (-9.4577646 -8.1906668 -12.196336) to (9.4577646 8.1906668 12.196336) with tilt (1.2391834e-14 1.9546854e-12 -2.8202606e-06) triclinic box = (-9.4577646 -8.1906668 -12.196336) to (9.4577646 8.1906668 12.196336) with tilt (1.2391834e-14 1.9551754e-12 -2.8202606e-06) triclinic box = (-9.4577646 -8.1906668 -12.196336) to (9.4577646 8.1906668 12.196336) with tilt (1.2391834e-14 1.9551754e-12 -2.8209676e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056041 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021215654 estimated relative force accuracy = 6.3890311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.10950664 -1.3018921 8102.9818 8103.0222 8365.6843 -4.4249096e-09 -2.3283941e-08 0.0056239678 -30.022345 7997.0213 7997.0611 8256.2885 -4.3670462e-09 -2.2979463e-08 0.0055504247 Loop time of 4.769e-06 on 1 procs for 0 steps with 432 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.769e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.460135 -8.1906668 -12.196336) to (9.460135 8.1906668 12.196336) with tilt (1.2391834e-14 1.9551754e-12 -2.8209676e-06) triclinic box = (-9.460135 -8.1927196 -12.196336) to (9.460135 8.1927196 12.196336) with tilt (1.2391834e-14 1.9551754e-12 -2.8209676e-06) triclinic box = (-9.460135 -8.1927196 -12.199393) to (9.460135 8.1927196 12.199393) with tilt (1.2391834e-14 1.9551754e-12 -2.8209676e-06) triclinic box = (-9.460135 -8.1927196 -12.199393) to (9.460135 8.1927196 12.199393) with tilt (1.239494e-14 1.9551754e-12 -2.8209676e-06) triclinic box = (-9.460135 -8.1927196 -12.199393) to (9.460135 8.1927196 12.199393) with tilt (1.239494e-14 1.9556655e-12 -2.8209676e-06) triclinic box = (-9.460135 -8.1927196 -12.199393) to (9.460135 8.1927196 12.199393) with tilt (1.239494e-14 1.9556655e-12 -2.8216746e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705468 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021230871 estimated relative force accuracy = 6.3936139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.098508316 -1.3019555 7311.2752 7311.3126 7283.9974 -4.6731361e-09 -2.4429801e-08 0.0054341946 -30.023808 7215.6677 7215.7045 7188.7465 -4.6120267e-09 -2.4110339e-08 0.0053631331 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4625054 -8.1927196 -12.199393) to (9.4625054 8.1927196 12.199393) with tilt (1.239494e-14 1.9556655e-12 -2.8216746e-06) triclinic box = (-9.4625054 -8.1947724 -12.199393) to (9.4625054 8.1947724 12.199393) with tilt (1.239494e-14 1.9556655e-12 -2.8216746e-06) triclinic box = (-9.4625054 -8.1947724 -12.20245) to (9.4625054 8.1947724 12.20245) with tilt (1.239494e-14 1.9556655e-12 -2.8216746e-06) triclinic box = (-9.4625054 -8.1947724 -12.20245) to (9.4625054 8.1947724 12.20245) with tilt (1.2398045e-14 1.9556655e-12 -2.8216746e-06) triclinic box = (-9.4625054 -8.1947724 -12.20245) to (9.4625054 8.1947724 12.20245) with tilt (1.2398045e-14 1.9561555e-12 -2.8216746e-06) triclinic box = (-9.4625054 -8.1947724 -12.20245) to (9.4625054 8.1947724 12.20245) with tilt (1.2398045e-14 1.9561555e-12 -2.8223816e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705332 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021246098 estimated relative force accuracy = 6.3981993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.087508175 -1.3020121 6520.502 6520.5365 6203.5793 -4.9453623e-09 -2.6094676e-08 0.0053138642 -30.025112 6435.2351 6435.2692 6122.4568 -4.8806931e-09 -2.5753442e-08 0.0052443762 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4648757 -8.1947724 -12.20245) to (9.4648757 8.1947724 12.20245) with tilt (1.2398045e-14 1.9561555e-12 -2.8223816e-06) triclinic box = (-9.4648757 -8.1968252 -12.20245) to (9.4648757 8.1968252 12.20245) with tilt (1.2398045e-14 1.9561555e-12 -2.8223816e-06) triclinic box = (-9.4648757 -8.1968252 -12.205507) to (9.4648757 8.1968252 12.205507) with tilt (1.2398045e-14 1.9561555e-12 -2.8223816e-06) triclinic box = (-9.4648757 -8.1968252 -12.205507) to (9.4648757 8.1968252 12.205507) with tilt (1.2401151e-14 1.9561555e-12 -2.8223816e-06) triclinic box = (-9.4648757 -8.1968252 -12.205507) to (9.4648757 8.1968252 12.205507) with tilt (1.2401151e-14 1.9566455e-12 -2.8223816e-06) triclinic box = (-9.4648757 -8.1968252 -12.205507) to (9.4648757 8.1968252 12.205507) with tilt (1.2401151e-14 1.9566455e-12 -2.8230886e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051959 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021261333 estimated relative force accuracy = 6.4027872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.076506458 -1.302061 5730.7274 5730.7572 5124.5057 -5.2642743e-09 -2.7406284e-08 0.005468141 -30.02624 5655.7882 5655.8176 5057.4939 -5.1954347e-09 -2.7047899e-08 0.0053966356 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4672461 -8.1968252 -12.205507) to (9.4672461 8.1968252 12.205507) with tilt (1.2401151e-14 1.9566455e-12 -2.8230886e-06) triclinic box = (-9.4672461 -8.198878 -12.205507) to (9.4672461 8.198878 12.205507) with tilt (1.2401151e-14 1.9566455e-12 -2.8230886e-06) triclinic box = (-9.4672461 -8.198878 -12.208563) to (9.4672461 8.198878 12.208563) with tilt (1.2401151e-14 1.9566455e-12 -2.8230886e-06) triclinic box = (-9.4672461 -8.198878 -12.208563) to (9.4672461 8.198878 12.208563) with tilt (1.2404257e-14 1.9566455e-12 -2.8230886e-06) triclinic box = (-9.4672461 -8.198878 -12.208563) to (9.4672461 8.198878 12.208563) with tilt (1.2404257e-14 1.9571355e-12 -2.8230886e-06) triclinic box = (-9.4672461 -8.198878 -12.208563) to (9.4672461 8.198878 12.208563) with tilt (1.2404257e-14 1.9571355e-12 -2.8237957e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050599 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021276576 estimated relative force accuracy = 6.4073777e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.065502962 -1.3021029 4941.8707 4941.8954 4046.7742 -5.5339854e-09 -2.8960517e-08 0.0053034506 -30.027207 4877.2471 4877.2716 3993.8557 -5.4616189e-09 -2.8581808e-08 0.0052340988 Loop time of 8.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4696165 -8.198878 -12.208563) to (9.4696165 8.198878 12.208563) with tilt (1.2404257e-14 1.9571355e-12 -2.8237957e-06) triclinic box = (-9.4696165 -8.2009308 -12.208563) to (9.4696165 8.2009308 12.208563) with tilt (1.2404257e-14 1.9571355e-12 -2.8237957e-06) triclinic box = (-9.4696165 -8.2009308 -12.21162) to (9.4696165 8.2009308 12.21162) with tilt (1.2404257e-14 1.9571355e-12 -2.8237957e-06) triclinic box = (-9.4696165 -8.2009308 -12.21162) to (9.4696165 8.2009308 12.21162) with tilt (1.2407362e-14 1.9571355e-12 -2.8237957e-06) triclinic box = (-9.4696165 -8.2009308 -12.21162) to (9.4696165 8.2009308 12.21162) with tilt (1.2407362e-14 1.9576255e-12 -2.8237957e-06) triclinic box = (-9.4696165 -8.2009308 -12.21162) to (9.4696165 8.2009308 12.21162) with tilt (1.2407362e-14 1.9576255e-12 -2.8245027e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049239 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021291828 estimated relative force accuracy = 6.4119707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.054497792 -1.3021374 4153.9915 4154.0129 2970.3226 -5.7416101e-09 -3.0254669e-08 0.0051291646 -30.028002 4099.6708 4099.6919 2931.4805 -5.6665286e-09 -2.9859037e-08 0.0050620918 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 atoms 109.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4719869 -8.2009308 -12.21162) to (9.4719869 8.2009308 12.21162) with tilt (1.2407362e-14 1.9576255e-12 -2.8245027e-06) triclinic box = (-9.4719869 -8.2029836 -12.21162) to (9.4719869 8.2029836 12.21162) with tilt (1.2407362e-14 1.9576255e-12 -2.8245027e-06) triclinic box = (-9.4719869 -8.2029836 -12.214677) to (9.4719869 8.2029836 12.214677) with tilt (1.2407362e-14 1.9576255e-12 -2.8245027e-06) triclinic box = (-9.4719869 -8.2029836 -12.214677) to (9.4719869 8.2029836 12.214677) with tilt (1.2410468e-14 1.9576255e-12 -2.8245027e-06) triclinic box = (-9.4719869 -8.2029836 -12.214677) to (9.4719869 8.2029836 12.214677) with tilt (1.2410468e-14 1.9581156e-12 -2.8245027e-06) triclinic box = (-9.4719869 -8.2029836 -12.214677) to (9.4719869 8.2029836 12.214677) with tilt (1.2410468e-14 1.9581156e-12 -2.8252097e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047878 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021307088 estimated relative force accuracy = 6.4165663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.043491113 -1.3021649 3367.037 3367.0549 1895.1625 -5.9805567e-09 -3.108039e-08 0.0050376419 -30.028636 3323.0071 3323.0248 1870.38 -5.9023505e-09 -3.067396e-08 0.004971766 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4743572 -8.2029836 -12.214677) to (9.4743572 8.2029836 12.214677) with tilt (1.2410468e-14 1.9581156e-12 -2.8252097e-06) triclinic box = (-9.4743572 -8.2050364 -12.214677) to (9.4743572 8.2050364 12.214677) with tilt (1.2410468e-14 1.9581156e-12 -2.8252097e-06) triclinic box = (-9.4743572 -8.2050364 -12.217734) to (9.4743572 8.2050364 12.217734) with tilt (1.2410468e-14 1.9581156e-12 -2.8252097e-06) triclinic box = (-9.4743572 -8.2050364 -12.217734) to (9.4743572 8.2050364 12.217734) with tilt (1.2413574e-14 1.9581156e-12 -2.8252097e-06) triclinic box = (-9.4743572 -8.2050364 -12.217734) to (9.4743572 8.2050364 12.217734) with tilt (1.2413574e-14 1.9586056e-12 -2.8252097e-06) triclinic box = (-9.4743572 -8.2050364 -12.217734) to (9.4743572 8.2050364 12.217734) with tilt (1.2413574e-14 1.9586056e-12 -2.8259167e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046518 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021322357 estimated relative force accuracy = 6.4211645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.03248259 -1.3021848 2581.0727 2581.0863 821.37066 -6.1857846e-09 -3.1661922e-08 0.0051886515 -30.029094 2547.3207 2547.3341 810.62982 -6.1048947e-09 -3.1247887e-08 0.0051208009 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4767276 -8.2050364 -12.217734) to (9.4767276 8.2050364 12.217734) with tilt (1.2413574e-14 1.9586056e-12 -2.8259167e-06) triclinic box = (-9.4767276 -8.2070892 -12.217734) to (9.4767276 8.2070892 12.217734) with tilt (1.2413574e-14 1.9586056e-12 -2.8259167e-06) triclinic box = (-9.4767276 -8.2070892 -12.22079) to (9.4767276 8.2070892 12.22079) with tilt (1.2413574e-14 1.9586056e-12 -2.8259167e-06) triclinic box = (-9.4767276 -8.2070892 -12.22079) to (9.4767276 8.2070892 12.22079) with tilt (1.241668e-14 1.9586056e-12 -2.8259167e-06) triclinic box = (-9.4767276 -8.2070892 -12.22079) to (9.4767276 8.2070892 12.22079) with tilt (1.241668e-14 1.9590956e-12 -2.8259167e-06) triclinic box = (-9.4767276 -8.2070892 -12.22079) to (9.4767276 8.2070892 12.22079) with tilt (1.241668e-14 1.9590956e-12 -2.8266237e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045158 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021337634 estimated relative force accuracy = 6.4257652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.021472485 -1.3021975 1796.0381 1796.0472 -251.14231 -6.5869673e-09 -3.2905179e-08 0.0052555698 -30.029387 1772.5518 1772.5608 -247.85819 -6.5008313e-09 -3.2474887e-08 0.0051868441 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.479098 -8.2070892 -12.22079) to (9.479098 8.2070892 12.22079) with tilt (1.241668e-14 1.9590956e-12 -2.8266237e-06) triclinic box = (-9.479098 -8.209142 -12.22079) to (9.479098 8.209142 12.22079) with tilt (1.241668e-14 1.9590956e-12 -2.8266237e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.241668e-14 1.9590956e-12 -2.8266237e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2419785e-14 1.9590956e-12 -2.8266237e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2419785e-14 1.9595856e-12 -2.8266237e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2419785e-14 1.9595856e-12 -2.8273307e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043798 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135292 estimated relative force accuracy = 6.4303685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.010460746 -1.3022032 1011.9155 1011.9221 -1322.3835 -6.9978562e-09 -3.4691856e-08 0.0049831925 -30.029519 998.68294 998.68947 -1305.091 -6.9063471e-09 -3.4238199e-08 0.0049180286 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4814683 -8.209142 -12.223847) to (9.4814683 8.209142 12.223847) with tilt (1.2419785e-14 1.9595856e-12 -2.8273307e-06) triclinic box = (-9.4814683 -8.2111948 -12.223847) to (9.4814683 8.2111948 12.223847) with tilt (1.2419785e-14 1.9595856e-12 -2.8273307e-06) triclinic box = (-9.4814683 -8.2111948 -12.226904) to (9.4814683 8.2111948 12.226904) with tilt (1.2419785e-14 1.9595856e-12 -2.8273307e-06) triclinic box = (-9.4814683 -8.2111948 -12.226904) to (9.4814683 8.2111948 12.226904) with tilt (1.2422891e-14 1.9595856e-12 -2.8273307e-06) triclinic box = (-9.4814683 -8.2111948 -12.226904) to (9.4814683 8.2111948 12.226904) with tilt (1.2422891e-14 1.9600756e-12 -2.8273307e-06) triclinic box = (-9.4814683 -8.2111948 -12.226904) to (9.4814683 8.2111948 12.226904) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042439 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021368214 estimated relative force accuracy = 6.4349743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.00059735107 -1.3022014 228.78447 228.78569 -2392.2863 -7.2727071e-09 -3.6531215e-08 0.0051280893 -30.029478 225.79271 225.79392 -2361.003 -7.1776039e-09 -3.6053506e-08 0.0050610306 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4838387 -8.2111948 -12.226904) to (9.4838387 8.2111948 12.226904) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.4838387 -8.2132476 -12.226904) to (9.4838387 8.2132476 12.226904) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.4838387 -8.2132476 -12.22996) to (9.4838387 8.2132476 12.22996) with tilt (1.2422891e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.4838387 -8.2132476 -12.22996) to (9.4838387 8.2132476 12.22996) with tilt (1.2425997e-14 1.9600756e-12 -2.8280377e-06) triclinic box = (-9.4838387 -8.2132476 -12.22996) to (9.4838387 8.2132476 12.22996) with tilt (1.2425997e-14 1.9605657e-12 -2.8280377e-06) triclinic box = (-9.4838387 -8.2132476 -12.22996) to (9.4838387 8.2132476 12.22996) with tilt (1.2425997e-14 1.9605657e-12 -2.8287447e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041079 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021383517 estimated relative force accuracy = 6.4395827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.011612037 -1.3021924 -553.41642 -553.41774 -3460.8858 -7.5571426e-09 -3.8843182e-08 0.0051235944 -30.02927 -546.17954 -546.18084 -3415.6287 -7.4583199e-09 -3.833524e-08 0.0050565945 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4862091 -8.2132476 -12.22996) to (9.4862091 8.2132476 12.22996) with tilt (1.2425997e-14 1.9605657e-12 -2.8287447e-06) triclinic box = (-9.4862091 -8.2153004 -12.22996) to (9.4862091 8.2153004 12.22996) with tilt (1.2425997e-14 1.9605657e-12 -2.8287447e-06) triclinic box = (-9.4862091 -8.2153004 -12.233017) to (9.4862091 8.2153004 12.233017) with tilt (1.2425997e-14 1.9605657e-12 -2.8287447e-06) triclinic box = (-9.4862091 -8.2153004 -12.233017) to (9.4862091 8.2153004 12.233017) with tilt (1.2429102e-14 1.9605657e-12 -2.8287447e-06) triclinic box = (-9.4862091 -8.2153004 -12.233017) to (9.4862091 8.2153004 12.233017) with tilt (1.2429102e-14 1.9610557e-12 -2.8287447e-06) triclinic box = (-9.4862091 -8.2153004 -12.233017) to (9.4862091 8.2153004 12.233017) with tilt (1.2429102e-14 1.9610557e-12 -2.8294517e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039719 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021398829 estimated relative force accuracy = 6.4441936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.022628486 -1.3021764 -1334.7289 -1334.7334 -4528.2268 -7.8736317e-09 -4.1405781e-08 0.005266453 -30.028901 -1317.275 -1317.2794 -4469.0124 -7.7706703e-09 -4.0864328e-08 0.005197585 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4885794 -8.2153004 -12.233017) to (9.4885794 8.2153004 12.233017) with tilt (1.2429102e-14 1.9610557e-12 -2.8294517e-06) triclinic box = (-9.4885794 -8.2173532 -12.233017) to (9.4885794 8.2173532 12.233017) with tilt (1.2429102e-14 1.9610557e-12 -2.8294517e-06) triclinic box = (-9.4885794 -8.2173532 -12.236074) to (9.4885794 8.2173532 12.236074) with tilt (1.2429102e-14 1.9610557e-12 -2.8294517e-06) triclinic box = (-9.4885794 -8.2173532 -12.236074) to (9.4885794 8.2173532 12.236074) with tilt (1.2432208e-14 1.9610557e-12 -2.8294517e-06) triclinic box = (-9.4885794 -8.2173532 -12.236074) to (9.4885794 8.2173532 12.236074) with tilt (1.2432208e-14 1.9615457e-12 -2.8294517e-06) triclinic box = (-9.4885794 -8.2173532 -12.236074) to (9.4885794 8.2173532 12.236074) with tilt (1.2432208e-14 1.9615457e-12 -2.8301587e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703836 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021414148 estimated relative force accuracy = 6.4488072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.033646393 -1.3021527 -2115.0215 -2115.0299 -5594.2412 -8.1583833e-09 -4.412592e-08 0.0051711454 -30.028355 -2087.364 -2087.3722 -5521.0868 -8.0516983e-09 -4.3548897e-08 0.0051035237 Loop time of 9.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4909498 -8.2173532 -12.236074) to (9.4909498 8.2173532 12.236074) with tilt (1.2432208e-14 1.9615457e-12 -2.8301587e-06) triclinic box = (-9.4909498 -8.219406 -12.236074) to (9.4909498 8.219406 12.236074) with tilt (1.2432208e-14 1.9615457e-12 -2.8301587e-06) triclinic box = (-9.4909498 -8.219406 -12.239131) to (9.4909498 8.219406 12.239131) with tilt (1.2432208e-14 1.9615457e-12 -2.8301587e-06) triclinic box = (-9.4909498 -8.219406 -12.239131) to (9.4909498 8.219406 12.239131) with tilt (1.2435314e-14 1.9615457e-12 -2.8301587e-06) triclinic box = (-9.4909498 -8.219406 -12.239131) to (9.4909498 8.219406 12.239131) with tilt (1.2435314e-14 1.9620357e-12 -2.8301587e-06) triclinic box = (-9.4909498 -8.219406 -12.239131) to (9.4909498 8.219406 12.239131) with tilt (1.2435314e-14 1.9620357e-12 -2.8308657e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021429477 estimated relative force accuracy = 6.4534232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.044665981 -1.3021221 -2894.4189 -2894.4316 -6658.9809 -8.4692731e-09 -4.6071527e-08 0.0051148174 -30.027649 -2856.5693 -2856.5819 -6571.9032 -8.3585226e-09 -4.5469062e-08 0.0050479323 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4933202 -8.219406 -12.239131) to (9.4933202 8.219406 12.239131) with tilt (1.2435314e-14 1.9620357e-12 -2.8308657e-06) triclinic box = (-9.4933202 -8.2214588 -12.239131) to (9.4933202 8.2214588 12.239131) with tilt (1.2435314e-14 1.9620357e-12 -2.8308657e-06) triclinic box = (-9.4933202 -8.2214588 -12.242187) to (9.4933202 8.2214588 12.242187) with tilt (1.2435314e-14 1.9620357e-12 -2.8308657e-06) triclinic box = (-9.4933202 -8.2214588 -12.242187) to (9.4933202 8.2214588 12.242187) with tilt (1.243842e-14 1.9620357e-12 -2.8308657e-06) triclinic box = (-9.4933202 -8.2214588 -12.242187) to (9.4933202 8.2214588 12.242187) with tilt (1.243842e-14 1.9625257e-12 -2.8308657e-06) triclinic box = (-9.4933202 -8.2214588 -12.242187) to (9.4933202 8.2214588 12.242187) with tilt (1.243842e-14 1.9625257e-12 -2.8315728e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035641 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021444813 estimated relative force accuracy = 6.4580419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.055687255 -1.3020842 -3672.9007 -3672.918 -7722.4323 -8.7099381e-09 -4.741564e-08 0.0052123588 -30.026774 -3624.8711 -3624.8882 -7621.4481 -8.5960405e-09 -4.6795599e-08 0.0051441982 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4956905 -8.2214588 -12.242187) to (9.4956905 8.2214588 12.242187) with tilt (1.243842e-14 1.9625257e-12 -2.8315728e-06) triclinic box = (-9.4956905 -8.2235115 -12.242187) to (9.4956905 8.2235115 12.242187) with tilt (1.243842e-14 1.9625257e-12 -2.8315728e-06) triclinic box = (-9.4956905 -8.2235115 -12.245244) to (9.4956905 8.2235115 12.245244) with tilt (1.243842e-14 1.9625257e-12 -2.8315728e-06) triclinic box = (-9.4956905 -8.2235115 -12.245244) to (9.4956905 8.2235115 12.245244) with tilt (1.2441525e-14 1.9625257e-12 -2.8315728e-06) triclinic box = (-9.4956905 -8.2235115 -12.245244) to (9.4956905 8.2235115 12.245244) with tilt (1.2441525e-14 1.9630158e-12 -2.8315728e-06) triclinic box = (-9.4956905 -8.2235115 -12.245244) to (9.4956905 8.2235115 12.245244) with tilt (1.2441525e-14 1.9630158e-12 -2.8322798e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034282 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021460159 estimated relative force accuracy = 6.4626631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.066710046 -1.302039 -4450.432 -4450.4521 -8784.5938 -8.9395582e-09 -4.842832e-08 0.0052216808 -30.025734 -4392.2349 -4392.2548 -8669.72 -8.822658e-09 -4.7795036e-08 0.0051533983 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4980609 -8.2235115 -12.245244) to (9.4980609 8.2235115 12.245244) with tilt (1.2441525e-14 1.9630158e-12 -2.8322798e-06) triclinic box = (-9.4980609 -8.2255643 -12.245244) to (9.4980609 8.2255643 12.245244) with tilt (1.2441525e-14 1.9630158e-12 -2.8322798e-06) triclinic box = (-9.4980609 -8.2255643 -12.248301) to (9.4980609 8.2255643 12.248301) with tilt (1.2441525e-14 1.9630158e-12 -2.8322798e-06) triclinic box = (-9.4980609 -8.2255643 -12.248301) to (9.4980609 8.2255643 12.248301) with tilt (1.2444631e-14 1.9630158e-12 -2.8322798e-06) triclinic box = (-9.4980609 -8.2255643 -12.248301) to (9.4980609 8.2255643 12.248301) with tilt (1.2444631e-14 1.9635058e-12 -2.8322798e-06) triclinic box = (-9.4980609 -8.2255643 -12.248301) to (9.4980609 8.2255643 12.248301) with tilt (1.2444631e-14 1.9635058e-12 -2.8329868e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032922 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021475513 estimated relative force accuracy = 6.4672868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.077734443 -1.3019866 -5227.0136 -5227.0358 -9845.4789 -9.2081409e-09 -4.9644678e-08 0.0054098724 -30.024524 -5158.6613 -5158.6833 -9716.7322 -9.0877285e-09 -4.8995488e-08 0.005339129 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5004313 -8.2255643 -12.248301) to (9.5004313 8.2255643 12.248301) with tilt (1.2444631e-14 1.9635058e-12 -2.8329868e-06) triclinic box = (-9.5004313 -8.2276171 -12.248301) to (9.5004313 8.2276171 12.248301) with tilt (1.2444631e-14 1.9635058e-12 -2.8329868e-06) triclinic box = (-9.5004313 -8.2276171 -12.251358) to (9.5004313 8.2276171 12.251358) with tilt (1.2444631e-14 1.9635058e-12 -2.8329868e-06) triclinic box = (-9.5004313 -8.2276171 -12.251358) to (9.5004313 8.2276171 12.251358) with tilt (1.2447737e-14 1.9635058e-12 -2.8329868e-06) triclinic box = (-9.5004313 -8.2276171 -12.251358) to (9.5004313 8.2276171 12.251358) with tilt (1.2447737e-14 1.9639958e-12 -2.8329868e-06) triclinic box = (-9.5004313 -8.2276171 -12.251358) to (9.5004313 8.2276171 12.251358) with tilt (1.2447737e-14 1.9639958e-12 -2.8336938e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031563 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021490875 estimated relative force accuracy = 6.4719131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.088760436 -1.3019269 -6002.6991 -6002.7251 -10905.091 -9.5185244e-09 -5.0764106e-08 0.0050457265 -30.023149 -5924.2034 -5924.2291 -10762.488 -9.3940532e-09 -5.0100277e-08 0.0049797449 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5028016 -8.2276171 -12.251358) to (9.5028016 8.2276171 12.251358) with tilt (1.2447737e-14 1.9639958e-12 -2.8336938e-06) triclinic box = (-9.5028016 -8.2296699 -12.251358) to (9.5028016 8.2296699 12.251358) with tilt (1.2447737e-14 1.9639958e-12 -2.8336938e-06) triclinic box = (-9.5028016 -8.2296699 -12.254414) to (9.5028016 8.2296699 12.254414) with tilt (1.2447737e-14 1.9639958e-12 -2.8336938e-06) triclinic box = (-9.5028016 -8.2296699 -12.254414) to (9.5028016 8.2296699 12.254414) with tilt (1.2450843e-14 1.9639958e-12 -2.8336938e-06) triclinic box = (-9.5028016 -8.2296699 -12.254414) to (9.5028016 8.2296699 12.254414) with tilt (1.2450843e-14 1.9644858e-12 -2.8336938e-06) triclinic box = (-9.5028016 -8.2296699 -12.254414) to (9.5028016 8.2296699 12.254414) with tilt (1.2450843e-14 1.9644858e-12 -2.8344008e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030204 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021506246 estimated relative force accuracy = 6.476542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.099788023 -1.3018601 -6777.4477 -6777.4785 -11963.402 -9.779638e-09 -5.2682455e-08 0.0049073653 -30.021607 -6688.8208 -6688.8512 -11806.959 -9.6517523e-09 -5.199354e-08 0.004843193 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 atoms 151.1% 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.505172 -8.2296699 -12.254414) to (9.505172 8.2296699 12.254414) with tilt (1.2450843e-14 1.9644858e-12 -2.8344008e-06) triclinic box = (-9.505172 -8.2317227 -12.254414) to (9.505172 8.2317227 12.254414) with tilt (1.2450843e-14 1.9644858e-12 -2.8344008e-06) triclinic box = (-9.505172 -8.2317227 -12.257471) to (9.505172 8.2317227 12.257471) with tilt (1.2450843e-14 1.9644858e-12 -2.8344008e-06) triclinic box = (-9.505172 -8.2317227 -12.257471) to (9.505172 8.2317227 12.257471) with tilt (1.2453948e-14 1.9644858e-12 -2.8344008e-06) triclinic box = (-9.505172 -8.2317227 -12.257471) to (9.505172 8.2317227 12.257471) with tilt (1.2453948e-14 1.9649758e-12 -2.8344008e-06) triclinic box = (-9.505172 -8.2317227 -12.257471) to (9.505172 8.2317227 12.257471) with tilt (1.2453948e-14 1.9649758e-12 -2.8351078e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028845 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021521625 estimated relative force accuracy = 6.4811735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.11081715 -1.3017859 -7551.2486 -7551.2831 -13020.45 -1.0081552e-08 -5.4128122e-08 0.0051098366 -30.019896 -7452.503 -7452.537 -12850.185 -9.9497186e-09 -5.3420303e-08 0.0050430166 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5075424 -8.2317227 -12.257471) to (9.5075424 8.2317227 12.257471) with tilt (1.2453948e-14 1.9649758e-12 -2.8351078e-06) triclinic box = (-9.5075424 -8.2337755 -12.257471) to (9.5075424 8.2337755 12.257471) with tilt (1.2453948e-14 1.9649758e-12 -2.8351078e-06) triclinic box = (-9.5075424 -8.2337755 -12.260528) to (9.5075424 8.2337755 12.260528) with tilt (1.2453948e-14 1.9649758e-12 -2.8351078e-06) triclinic box = (-9.5075424 -8.2337755 -12.260528) to (9.5075424 8.2337755 12.260528) with tilt (1.2457054e-14 1.9649758e-12 -2.8351078e-06) triclinic box = (-9.5075424 -8.2337755 -12.260528) to (9.5075424 8.2337755 12.260528) with tilt (1.2457054e-14 1.9654658e-12 -2.8351078e-06) triclinic box = (-9.5075424 -8.2337755 -12.260528) to (9.5075424 8.2337755 12.260528) with tilt (1.2457054e-14 1.9654658e-12 -2.8358148e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027486 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021537013 estimated relative force accuracy = 6.4858075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.12184789 -1.3017046 -8324.1608 -8324.1984 -14076.247 -1.0203514e-08 -5.4966765e-08 0.0049291831 -30.018021 -8215.308 -8215.3451 -13892.176 -1.0070086e-08 -5.4247979e-08 0.0048647255 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5099127 -8.2337755 -12.260528) to (9.5099127 8.2337755 12.260528) with tilt (1.2457054e-14 1.9654658e-12 -2.8358148e-06) triclinic box = (-9.5099127 -8.2358283 -12.260528) to (9.5099127 8.2358283 12.260528) with tilt (1.2457054e-14 1.9654658e-12 -2.8358148e-06) triclinic box = (-9.5099127 -8.2358283 -12.263584) to (9.5099127 8.2358283 12.263584) with tilt (1.2457054e-14 1.9654658e-12 -2.8358148e-06) triclinic box = (-9.5099127 -8.2358283 -12.263584) to (9.5099127 8.2358283 12.263584) with tilt (1.246016e-14 1.9654658e-12 -2.8358148e-06) triclinic box = (-9.5099127 -8.2358283 -12.263584) to (9.5099127 8.2358283 12.263584) with tilt (1.246016e-14 1.9659559e-12 -2.8358148e-06) triclinic box = (-9.5099127 -8.2358283 -12.263584) to (9.5099127 8.2358283 12.263584) with tilt (1.246016e-14 1.9659559e-12 -2.8365218e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026128 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021552409 estimated relative force accuracy = 6.4904441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.13288018 -1.301616 -9096.1332 -9096.175 -15130.743 -1.0406345e-08 -5.5715879e-08 0.0049178275 -30.015977 -8977.1855 -8977.2267 -14932.883 -1.0270264e-08 -5.4987297e-08 0.0048535183 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5122831 -8.2358283 -12.263584) to (9.5122831 8.2358283 12.263584) with tilt (1.246016e-14 1.9659559e-12 -2.8365218e-06) triclinic box = (-9.5122831 -8.2378811 -12.263584) to (9.5122831 8.2378811 12.263584) with tilt (1.246016e-14 1.9659559e-12 -2.8365218e-06) triclinic box = (-9.5122831 -8.2378811 -12.266641) to (9.5122831 8.2378811 12.266641) with tilt (1.246016e-14 1.9659559e-12 -2.8365218e-06) triclinic box = (-9.5122831 -8.2378811 -12.266641) to (9.5122831 8.2378811 12.266641) with tilt (1.2463265e-14 1.9659559e-12 -2.8365218e-06) triclinic box = (-9.5122831 -8.2378811 -12.266641) to (9.5122831 8.2378811 12.266641) with tilt (1.2463265e-14 1.9664459e-12 -2.8365218e-06) triclinic box = (-9.5122831 -8.2378811 -12.266641) to (9.5122831 8.2378811 12.266641) with tilt (1.2463265e-14 1.9664459e-12 -2.8372288e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024769 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021567814 estimated relative force accuracy = 6.4950832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.14391395 -1.3015201 -9867.1881 -9867.2339 -16183.977 -1.0654575e-08 -5.7418825e-08 0.0052547734 -30.013767 -9738.1575 -9738.2027 -15972.343 -1.0515248e-08 -5.6667974e-08 0.0051860582 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5146535 -8.2378811 -12.266641) to (9.5146535 8.2378811 12.266641) with tilt (1.2463265e-14 1.9664459e-12 -2.8372288e-06) triclinic box = (-9.5146535 -8.2399339 -12.266641) to (9.5146535 8.2399339 12.266641) with tilt (1.2463265e-14 1.9664459e-12 -2.8372288e-06) triclinic box = (-9.5146535 -8.2399339 -12.269698) to (9.5146535 8.2399339 12.269698) with tilt (1.2463265e-14 1.9664459e-12 -2.8372288e-06) triclinic box = (-9.5146535 -8.2399339 -12.269698) to (9.5146535 8.2399339 12.269698) with tilt (1.2466371e-14 1.9664459e-12 -2.8372288e-06) triclinic box = (-9.5146535 -8.2399339 -12.269698) to (9.5146535 8.2399339 12.269698) with tilt (1.2466371e-14 1.9669359e-12 -2.8372288e-06) triclinic box = (-9.5146535 -8.2399339 -12.269698) to (9.5146535 8.2399339 12.269698) with tilt (1.2466371e-14 1.9669359e-12 -2.8379358e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702341 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021583228 estimated relative force accuracy = 6.4997249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.15494946 -1.3014171 -10637.334 -10637.383 -17235.972 -1.0866867e-08 -5.9308028e-08 0.0048805142 -30.011391 -10498.233 -10498.281 -17010.581 -1.0724763e-08 -5.8532473e-08 0.004816693 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5170238 -8.2399339 -12.269698) to (9.5170238 8.2399339 12.269698) with tilt (1.2466371e-14 1.9669359e-12 -2.8379358e-06) triclinic box = (-9.5170238 -8.2419867 -12.269698) to (9.5170238 8.2419867 12.269698) with tilt (1.2466371e-14 1.9669359e-12 -2.8379358e-06) triclinic box = (-9.5170238 -8.2419867 -12.272755) to (9.5170238 8.2419867 12.272755) with tilt (1.2466371e-14 1.9669359e-12 -2.8379358e-06) triclinic box = (-9.5170238 -8.2419867 -12.272755) to (9.5170238 8.2419867 12.272755) with tilt (1.2469477e-14 1.9669359e-12 -2.8379358e-06) triclinic box = (-9.5170238 -8.2419867 -12.272755) to (9.5170238 8.2419867 12.272755) with tilt (1.2469477e-14 1.9674259e-12 -2.8379358e-06) triclinic box = (-9.5170238 -8.2419867 -12.272755) to (9.5170238 8.2419867 12.272755) with tilt (1.2469477e-14 1.9674259e-12 -2.8386429e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022052 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002159865 estimated relative force accuracy = 6.5043692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.16598628 -1.3013067 -11406.548 -11406.6 -18286.698 -1.1159153e-08 -6.0372306e-08 0.0049789377 -30.008846 -11257.388 -11257.439 -18047.567 -1.1013227e-08 -5.9582834e-08 0.0049138295 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5193942 -8.2419867 -12.272755) to (9.5193942 8.2419867 12.272755) with tilt (1.2469477e-14 1.9674259e-12 -2.8386429e-06) triclinic box = (-9.5193942 -8.2440395 -12.272755) to (9.5193942 8.2440395 12.272755) with tilt (1.2469477e-14 1.9674259e-12 -2.8386429e-06) triclinic box = (-9.5193942 -8.2440395 -12.275811) to (9.5193942 8.2440395 12.275811) with tilt (1.2469477e-14 1.9674259e-12 -2.8386429e-06) triclinic box = (-9.5193942 -8.2440395 -12.275811) to (9.5193942 8.2440395 12.275811) with tilt (1.2472583e-14 1.9674259e-12 -2.8386429e-06) triclinic box = (-9.5193942 -8.2440395 -12.275811) to (9.5193942 8.2440395 12.275811) with tilt (1.2472583e-14 1.9679159e-12 -2.8386429e-06) triclinic box = (-9.5193942 -8.2440395 -12.275811) to (9.5193942 8.2440395 12.275811) with tilt (1.2472583e-14 1.9679159e-12 -2.8393499e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020693 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002161408 estimated relative force accuracy = 6.509016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.17702478 -1.3011893 -12174.868 -12174.924 -19336.124 -1.1488061e-08 -6.1143774e-08 0.0050470678 -30.006137 -12015.66 -12015.715 -19083.271 -1.1337834e-08 -6.0344213e-08 0.0049810687 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5217646 -8.2440395 -12.275811) to (9.5217646 8.2440395 12.275811) with tilt (1.2472583e-14 1.9679159e-12 -2.8393499e-06) triclinic box = (-9.5217646 -8.2460923 -12.275811) to (9.5217646 8.2460923 12.275811) with tilt (1.2472583e-14 1.9679159e-12 -2.8393499e-06) triclinic box = (-9.5217646 -8.2460923 -12.278868) to (9.5217646 8.2460923 12.278868) with tilt (1.2472583e-14 1.9679159e-12 -2.8393499e-06) triclinic box = (-9.5217646 -8.2460923 -12.278868) to (9.5217646 8.2460923 12.278868) with tilt (1.2475688e-14 1.9679159e-12 -2.8393499e-06) triclinic box = (-9.5217646 -8.2460923 -12.278868) to (9.5217646 8.2460923 12.278868) with tilt (1.2475688e-14 1.968406e-12 -2.8393499e-06) triclinic box = (-9.5217646 -8.2460923 -12.278868) to (9.5217646 8.2460923 12.278868) with tilt (1.2475688e-14 1.968406e-12 -2.8400569e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019335 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021629519 estimated relative force accuracy = 6.5136654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.18806487 -1.3010645 -12942.267 -12942.326 -20384.341 -1.1677062e-08 -6.2052293e-08 0.0047659397 -30.00326 -12773.025 -12773.083 -20117.78 -1.1524364e-08 -6.1240852e-08 0.0047036168 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5241349 -8.2460923 -12.278868) to (9.5241349 8.2460923 12.278868) with tilt (1.2475688e-14 1.968406e-12 -2.8400569e-06) triclinic box = (-9.5241349 -8.2481451 -12.278868) to (9.5241349 8.2481451 12.278868) with tilt (1.2475688e-14 1.968406e-12 -2.8400569e-06) triclinic box = (-9.5241349 -8.2481451 -12.281925) to (9.5241349 8.2481451 12.281925) with tilt (1.2475688e-14 1.968406e-12 -2.8400569e-06) triclinic box = (-9.5241349 -8.2481451 -12.281925) to (9.5241349 8.2481451 12.281925) with tilt (1.2478794e-14 1.968406e-12 -2.8400569e-06) triclinic box = (-9.5241349 -8.2481451 -12.281925) to (9.5241349 8.2481451 12.281925) with tilt (1.2478794e-14 1.968896e-12 -2.8400569e-06) triclinic box = (-9.5241349 -8.2481451 -12.281925) to (9.5241349 8.2481451 12.281925) with tilt (1.2478794e-14 1.968896e-12 -2.8407639e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017977 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021644966 estimated relative force accuracy = 6.5183174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.19910634 -1.3009325 -13708.76 -13708.822 -21431.3 -1.1923565e-08 -6.3041337e-08 0.0051337276 -30.000217 -13529.494 -13529.556 -21151.048 -1.1767643e-08 -6.2216962e-08 0.0050665952 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5265053 -8.2481451 -12.281925) to (9.5265053 8.2481451 12.281925) with tilt (1.2478794e-14 1.968896e-12 -2.8407639e-06) triclinic box = (-9.5265053 -8.2501979 -12.281925) to (9.5265053 8.2501979 12.281925) with tilt (1.2478794e-14 1.968896e-12 -2.8407639e-06) triclinic box = (-9.5265053 -8.2501979 -12.284981) to (9.5265053 8.2501979 12.284981) with tilt (1.2478794e-14 1.968896e-12 -2.8407639e-06) triclinic box = (-9.5265053 -8.2501979 -12.284981) to (9.5265053 8.2501979 12.284981) with tilt (1.24819e-14 1.968896e-12 -2.8407639e-06) triclinic box = (-9.5265053 -8.2501979 -12.284981) to (9.5265053 8.2501979 12.284981) with tilt (1.24819e-14 1.969386e-12 -2.8407639e-06) triclinic box = (-9.5265053 -8.2501979 -12.284981) to (9.5265053 8.2501979 12.284981) with tilt (1.24819e-14 1.969386e-12 -2.8414709e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016619 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021660423 estimated relative force accuracy = 6.5229719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.21014937 -1.3007934 -14474.332 -14474.399 -22476.97 -1.2159233e-08 -6.4230354e-08 0.0048687861 -29.997008 -14285.055 -14285.121 -22183.045 -1.200023e-08 -6.3390431e-08 0.0048051183 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5288757 -8.2501979 -12.284981) to (9.5288757 8.2501979 12.284981) with tilt (1.24819e-14 1.969386e-12 -2.8414709e-06) triclinic box = (-9.5288757 -8.2522507 -12.284981) to (9.5288757 8.2522507 12.284981) with tilt (1.24819e-14 1.969386e-12 -2.8414709e-06) triclinic box = (-9.5288757 -8.2522507 -12.288038) to (9.5288757 8.2522507 12.288038) with tilt (1.24819e-14 1.969386e-12 -2.8414709e-06) triclinic box = (-9.5288757 -8.2522507 -12.288038) to (9.5288757 8.2522507 12.288038) with tilt (1.2485005e-14 1.969386e-12 -2.8414709e-06) triclinic box = (-9.5288757 -8.2522507 -12.288038) to (9.5288757 8.2522507 12.288038) with tilt (1.2485005e-14 1.969876e-12 -2.8414709e-06) triclinic box = (-9.5288757 -8.2522507 -12.288038) to (9.5288757 8.2522507 12.288038) with tilt (1.2485005e-14 1.969876e-12 -2.8421779e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015261 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021675887 estimated relative force accuracy = 6.527629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 887 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.22119397 -1.3006468 -15238.996 -15239.066 -23521.404 -1.2434582e-08 -6.5262992e-08 0.0048643802 -29.993628 -15039.72 -15039.789 -23213.821 -1.2271978e-08 -6.4409565e-08 0.00480077 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 230.76045966780387175 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.479098 -8.2522507 -12.288038) to (9.479098 8.2522507 12.288038) with tilt (1.2485005e-14 1.969876e-12 -2.8421779e-06) triclinic box = (-9.479098 -8.209142 -12.288038) to (9.479098 8.209142 12.288038) with tilt (1.2485005e-14 1.969876e-12 -2.8421779e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2485005e-14 1.969876e-12 -2.8421779e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2419785e-14 1.969876e-12 -2.8421779e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2419785e-14 1.9595856e-12 -2.8421779e-06) triclinic box = (-9.479098 -8.209142 -12.223847) to (9.479098 8.209142 12.223847) with tilt (1.2419785e-14 1.9595856e-12 -2.8273307e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043798 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135292 estimated relative force accuracy = 6.4303685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 887 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0 -1.3022032 1011.9155 1011.9221 -1322.3835 -1.3495377e-08 -6.7006358e-08 0.0049832159 -30.029519 998.68294 998.68947 -1305.091 -1.3318902e-08 -6.6130134e-08 0.0049180517 893 0 -1.3022075 -0.0014928325 -0.0015481898 1.0201382 -5.3970734e-10 -1.9293208e-08 0.0021361727 -30.02962 -0.0014733111 -0.0015279445 1.0067981 -5.3264973e-10 -1.9040916e-08 0.0021082385 Loop time of 0.0734283 on 1 procs for 6 steps with 432 atoms 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -30.0295191723645 -30.0296195886382 -30.0296195886382 Force two-norm initial, final = 213.49023 0.00076785172 Force max component initial, final = 144.94943 0.0007140485 Final line search alpha, max atom move = 0.074339604 5.3082083e-05 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038572 | 0.038572 | 0.038572 | 0.0 | 52.53 Bond | 0.00749 | 0.00749 | 0.00749 | 0.0 | 10.20 Kspace | 0.010961 | 0.010961 | 0.010961 | 0.0 | 14.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025015 | 0.00025015 | 0.00025015 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.595e-05 | 2.595e-05 | 2.595e-05 | 0.0 | 0.04 Other | | 0.01613 | | | 21.97 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042875 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021365629 estimated relative force accuracy = 6.4341957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 893 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 893 0.024656846 -1.3022075 0.0020557318 0.0019816596 -0.0072600334 -5.5802655e-10 -1.8813351e-08 0.0020828775 -30.02962 0.0020288496 0.001955746 -0.0071650959 -5.5072939e-10 -1.8567334e-08 0.0020556403 937 0.00055043087 -1.3022128 208.4575 208.4583 -2177.9876 1.2049836e-08 -5.9769239e-09 0.0055081548 -30.02974 205.73156 205.73234 -2149.5067 1.1892263e-08 -5.8987653e-09 0.0054361261 Loop time of 0.197687 on 1 procs for 44 steps with 432 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -30.0296195305303 -30.029740022888 -30.0297399600629 Force two-norm initial, final = 9.640656 0.2071809 Force max component initial, final = 0.56860038 0.012693237 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13035 | 0.13035 | 0.13035 | 0.0 | 65.94 Bond | 0.025562 | 0.025562 | 0.025562 | 0.0 | 12.93 Kspace | 0.040428 | 0.040428 | 0.040428 | 0.0 | 20.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086526 | 0.00086526 | 0.00086526 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004861 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-9.4341228 -8.2112486 -12.221261) to (9.4341228 8.2112486 12.221261) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4341228 -8.1701924 -12.221261) to (9.4341228 8.1701924 12.221261) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4341228 -8.1701924 -12.160155) to (9.4341228 8.1701924 12.160155) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4341228 -8.1701924 -12.160155) to (9.4341228 8.1701924 12.160155) with tilt (-1.089501e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4341228 -8.1701924 -12.160155) to (9.4341228 8.1701924 12.160155) with tilt (-1.089501e-13 1.3261902e-12 -2.7879904e-06) triclinic box = (-9.4341228 -8.1701924 -12.160155) to (9.4341228 8.1701924 12.160155) with tilt (-1.089501e-13 1.3261902e-12 -2.7740505e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070087 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021061396 estimated relative force accuracy = 6.3425767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.21932183 -1.3009695 16028.978 16029.056 19490.55 1.1984492e-08 -5.8532425e-09 0.0061037228 -30.00107 15819.371 15819.449 19235.677 1.1827774e-08 -5.7767012e-09 0.006023906 Loop time of 3.507e-06 on 1 procs for 0 steps with 432 atoms 142.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.507e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4364932 -8.1701924 -12.160155) to (9.4364932 8.1701924 12.160155) with tilt (-1.089501e-13 1.3261902e-12 -2.7740505e-06) triclinic box = (-9.4364932 -8.1722452 -12.160155) to (9.4364932 8.1722452 12.160155) with tilt (-1.089501e-13 1.3261902e-12 -2.7740505e-06) triclinic box = (-9.4364932 -8.1722452 -12.16321) to (9.4364932 8.1722452 12.16321) with tilt (-1.089501e-13 1.3261902e-12 -2.7740505e-06) triclinic box = (-9.4364932 -8.1722452 -12.16321) to (9.4364932 8.1722452 12.16321) with tilt (-1.0897748e-13 1.3261902e-12 -2.7740505e-06) triclinic box = (-9.4364932 -8.1722452 -12.16321) to (9.4364932 8.1722452 12.16321) with tilt (-1.0897748e-13 1.3265234e-12 -2.7740505e-06) triclinic box = (-9.4364932 -8.1722452 -12.16321) to (9.4364932 8.1722452 12.16321) with tilt (-1.0897748e-13 1.3265234e-12 -2.7747475e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068725 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021076527 estimated relative force accuracy = 6.3471334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.20835759 -1.3009943 15259.657 15259.732 18395.393 1.187142e-08 -5.3204821e-09 0.0059068568 -30.00164 15060.11 15060.185 18154.842 1.171618e-08 -5.2509076e-09 0.0058296144 Loop time of 2.124e-06 on 1 procs for 0 steps with 432 atoms 423.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.124e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4388636 -8.1722452 -12.16321) to (9.4388636 8.1722452 12.16321) with tilt (-1.0897748e-13 1.3265234e-12 -2.7747475e-06) triclinic box = (-9.4388636 -8.174298 -12.16321) to (9.4388636 8.174298 12.16321) with tilt (-1.0897748e-13 1.3265234e-12 -2.7747475e-06) triclinic box = (-9.4388636 -8.174298 -12.166265) to (9.4388636 8.174298 12.166265) with tilt (-1.0897748e-13 1.3265234e-12 -2.7747475e-06) triclinic box = (-9.4388636 -8.174298 -12.166265) to (9.4388636 8.174298 12.166265) with tilt (-1.0900485e-13 1.3265234e-12 -2.7747475e-06) triclinic box = (-9.4388636 -8.174298 -12.166265) to (9.4388636 8.174298 12.166265) with tilt (-1.0900485e-13 1.3268566e-12 -2.7747475e-06) triclinic box = (-9.4388636 -8.174298 -12.166265) to (9.4388636 8.174298 12.166265) with tilt (-1.0900485e-13 1.3268566e-12 -2.7754445e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067364 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021091666 estimated relative force accuracy = 6.3516926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.19738035 -1.3011239 14458.794 14458.863 17300.56 1.1672577e-08 -4.4440635e-09 0.0062334882 -30.004631 14269.72 14269.788 17074.325 1.1519938e-08 -4.3859497e-09 0.0061519746 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.441234 -8.174298 -12.166265) to (9.441234 8.174298 12.166265) with tilt (-1.0900485e-13 1.3268566e-12 -2.7754445e-06) triclinic box = (-9.441234 -8.1763508 -12.166265) to (9.441234 8.1763508 12.166265) with tilt (-1.0900485e-13 1.3268566e-12 -2.7754445e-06) triclinic box = (-9.441234 -8.1763508 -12.169321) to (9.441234 8.1763508 12.169321) with tilt (-1.0900485e-13 1.3268566e-12 -2.7754445e-06) triclinic box = (-9.441234 -8.1763508 -12.169321) to (9.441234 8.1763508 12.169321) with tilt (-1.0903222e-13 1.3268566e-12 -2.7754445e-06) triclinic box = (-9.441234 -8.1763508 -12.169321) to (9.441234 8.1763508 12.169321) with tilt (-1.0903222e-13 1.3271898e-12 -2.7754445e-06) triclinic box = (-9.441234 -8.1763508 -12.169321) to (9.441234 8.1763508 12.169321) with tilt (-1.0903222e-13 1.3271898e-12 -2.7761415e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066003 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021106814 estimated relative force accuracy = 6.3562544e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.18640136 -1.3012462 13658.893 13658.958 16207.093 1.147587e-08 -4.1726639e-09 0.0061520734 -30.00745 13480.279 13480.344 15995.157 1.1325803e-08 -4.1180991e-09 0.0060716244 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4436043 -8.1763508 -12.169321) to (9.4436043 8.1763508 12.169321) with tilt (-1.0903222e-13 1.3271898e-12 -2.7761415e-06) triclinic box = (-9.4436043 -8.1784036 -12.169321) to (9.4436043 8.1784036 12.169321) with tilt (-1.0903222e-13 1.3271898e-12 -2.7761415e-06) triclinic box = (-9.4436043 -8.1784036 -12.172376) to (9.4436043 8.1784036 12.172376) with tilt (-1.0903222e-13 1.3271898e-12 -2.7761415e-06) triclinic box = (-9.4436043 -8.1784036 -12.172376) to (9.4436043 8.1784036 12.172376) with tilt (-1.090596e-13 1.3271898e-12 -2.7761415e-06) triclinic box = (-9.4436043 -8.1784036 -12.172376) to (9.4436043 8.1784036 12.172376) with tilt (-1.090596e-13 1.3275231e-12 -2.7761415e-06) triclinic box = (-9.4436043 -8.1784036 -12.172376) to (9.4436043 8.1784036 12.172376) with tilt (-1.090596e-13 1.3275231e-12 -2.7768385e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064642 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021121971 estimated relative force accuracy = 6.3608188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.17542055 -1.3013611 12859.977 12860.039 15114.999 1.1346857e-08 -4.1512256e-09 0.0057012182 -30.010101 12691.811 12691.872 14917.344 1.1198477e-08 -4.0969412e-09 0.0056266648 Loop time of 1.032e-06 on 1 procs for 0 steps with 432 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4459747 -8.1784036 -12.172376) to (9.4459747 8.1784036 12.172376) with tilt (-1.090596e-13 1.3275231e-12 -2.7768385e-06) triclinic box = (-9.4459747 -8.1804564 -12.172376) to (9.4459747 8.1804564 12.172376) with tilt (-1.090596e-13 1.3275231e-12 -2.7768385e-06) triclinic box = (-9.4459747 -8.1804564 -12.175431) to (9.4459747 8.1804564 12.175431) with tilt (-1.090596e-13 1.3275231e-12 -2.7768385e-06) triclinic box = (-9.4459747 -8.1804564 -12.175431) to (9.4459747 8.1804564 12.175431) with tilt (-1.0908697e-13 1.3275231e-12 -2.7768385e-06) triclinic box = (-9.4459747 -8.1804564 -12.175431) to (9.4459747 8.1804564 12.175431) with tilt (-1.0908697e-13 1.3278563e-12 -2.7768385e-06) triclinic box = (-9.4459747 -8.1804564 -12.175431) to (9.4459747 8.1804564 12.175431) with tilt (-1.0908697e-13 1.3278563e-12 -2.7775355e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063281 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021137136 estimated relative force accuracy = 6.3653857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.16443806 -1.3014689 12062.045 12062.105 14024.199 1.1170315e-08 -4.0333682e-09 0.0060119861 -30.012586 11904.313 11904.372 13840.809 1.1024243e-08 -3.9806249e-09 0.005933369 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4483451 -8.1804564 -12.175431) to (9.4483451 8.1804564 12.175431) with tilt (-1.0908697e-13 1.3278563e-12 -2.7775355e-06) triclinic box = (-9.4483451 -8.1825092 -12.175431) to (9.4483451 8.1825092 12.175431) with tilt (-1.0908697e-13 1.3278563e-12 -2.7775355e-06) triclinic box = (-9.4483451 -8.1825092 -12.178487) to (9.4483451 8.1825092 12.178487) with tilt (-1.0908697e-13 1.3278563e-12 -2.7775355e-06) triclinic box = (-9.4483451 -8.1825092 -12.178487) to (9.4483451 8.1825092 12.178487) with tilt (-1.0911435e-13 1.3278563e-12 -2.7775355e-06) triclinic box = (-9.4483451 -8.1825092 -12.178487) to (9.4483451 8.1825092 12.178487) with tilt (-1.0911435e-13 1.3281895e-12 -2.7775355e-06) triclinic box = (-9.4483451 -8.1825092 -12.178487) to (9.4483451 8.1825092 12.178487) with tilt (-1.0911435e-13 1.3281895e-12 -2.7782325e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706192 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021152309 estimated relative force accuracy = 6.3699551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.15345374 -1.3015694 11265.069 11265.123 12934.768 1.1010749e-08 -3.4716826e-09 0.0055999117 -30.014903 11117.759 11117.812 12765.624 1.0866765e-08 -3.4262843e-09 0.0055266831 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 atoms 374.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4507155 -8.1825092 -12.178487) to (9.4507155 8.1825092 12.178487) with tilt (-1.0911435e-13 1.3281895e-12 -2.7782325e-06) triclinic box = (-9.4507155 -8.184562 -12.178487) to (9.4507155 8.184562 12.178487) with tilt (-1.0911435e-13 1.3281895e-12 -2.7782325e-06) triclinic box = (-9.4507155 -8.184562 -12.181542) to (9.4507155 8.184562 12.181542) with tilt (-1.0911435e-13 1.3281895e-12 -2.7782325e-06) triclinic box = (-9.4507155 -8.184562 -12.181542) to (9.4507155 8.184562 12.181542) with tilt (-1.0914172e-13 1.3281895e-12 -2.7782325e-06) triclinic box = (-9.4507155 -8.184562 -12.181542) to (9.4507155 8.184562 12.181542) with tilt (-1.0914172e-13 1.3285227e-12 -2.7782325e-06) triclinic box = (-9.4507155 -8.184562 -12.181542) to (9.4507155 8.184562 12.181542) with tilt (-1.0914172e-13 1.3285227e-12 -2.7789295e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060559 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021167491 estimated relative force accuracy = 6.3745271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.14246774 -1.3016626 10469.068 10469.118 11846.678 1.0824398e-08 -2.0549774e-09 0.0058388719 -30.017053 10332.167 10332.216 11691.762 1.068285e-08 -2.0281051e-09 0.0057625186 Loop time of 1.603e-06 on 1 procs for 0 steps with 432 atoms 249.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.603e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4530859 -8.184562 -12.181542) to (9.4530859 8.184562 12.181542) with tilt (-1.0914172e-13 1.3285227e-12 -2.7789295e-06) triclinic box = (-9.4530859 -8.1866149 -12.181542) to (9.4530859 8.1866149 12.181542) with tilt (-1.0914172e-13 1.3285227e-12 -2.7789295e-06) triclinic box = (-9.4530859 -8.1866149 -12.184597) to (9.4530859 8.1866149 12.184597) with tilt (-1.0914172e-13 1.3285227e-12 -2.7789295e-06) triclinic box = (-9.4530859 -8.1866149 -12.184597) to (9.4530859 8.1866149 12.184597) with tilt (-1.091691e-13 1.3285227e-12 -2.7789295e-06) triclinic box = (-9.4530859 -8.1866149 -12.184597) to (9.4530859 8.1866149 12.184597) with tilt (-1.091691e-13 1.3288559e-12 -2.7789295e-06) triclinic box = (-9.4530859 -8.1866149 -12.184597) to (9.4530859 8.1866149 12.184597) with tilt (-1.091691e-13 1.3288559e-12 -2.7796265e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059198 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021182682 estimated relative force accuracy = 6.3791017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.13147993 -1.3017484 9674.0557 9674.1023 10759.937 1.0639801e-08 -5.4205405e-10 0.0057224631 -30.019031 9547.5507 9547.5966 10619.232 1.0500667e-08 -5.3496575e-10 0.005647632 Loop time of 1.072e-06 on 1 procs for 0 steps with 432 atoms 373.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4554563 -8.1866149 -12.184597) to (9.4554563 8.1866149 12.184597) with tilt (-1.091691e-13 1.3288559e-12 -2.7796265e-06) triclinic box = (-9.4554563 -8.1886677 -12.184597) to (9.4554563 8.1886677 12.184597) with tilt (-1.091691e-13 1.3288559e-12 -2.7796265e-06) triclinic box = (-9.4554563 -8.1886677 -12.187653) to (9.4554563 8.1886677 12.187653) with tilt (-1.091691e-13 1.3288559e-12 -2.7796265e-06) triclinic box = (-9.4554563 -8.1886677 -12.187653) to (9.4554563 8.1886677 12.187653) with tilt (-1.0919647e-13 1.3288559e-12 -2.7796265e-06) triclinic box = (-9.4554563 -8.1886677 -12.187653) to (9.4554563 8.1886677 12.187653) with tilt (-1.0919647e-13 1.3291891e-12 -2.7796265e-06) triclinic box = (-9.4554563 -8.1886677 -12.187653) to (9.4554563 8.1886677 12.187653) with tilt (-1.0919647e-13 1.3291891e-12 -2.7803235e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057837 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021197881 estimated relative force accuracy = 6.3836788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.12049044 -1.3018272 8879.9678 8880.0118 9674.4682 1.0471098e-08 5.2816614e-11 0.0057726088 -30.020849 8763.8468 8763.8903 9547.9578 1.033417e-08 5.2125945e-11 0.0056971219 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4578266 -8.1886677 -12.187653) to (9.4578266 8.1886677 12.187653) with tilt (-1.0919647e-13 1.3291891e-12 -2.7803235e-06) triclinic box = (-9.4578266 -8.1907205 -12.187653) to (9.4578266 8.1907205 12.187653) with tilt (-1.0919647e-13 1.3291891e-12 -2.7803235e-06) triclinic box = (-9.4578266 -8.1907205 -12.190708) to (9.4578266 8.1907205 12.190708) with tilt (-1.0919647e-13 1.3291891e-12 -2.7803235e-06) triclinic box = (-9.4578266 -8.1907205 -12.190708) to (9.4578266 8.1907205 12.190708) with tilt (-1.0922385e-13 1.3291891e-12 -2.7803235e-06) triclinic box = (-9.4578266 -8.1907205 -12.190708) to (9.4578266 8.1907205 12.190708) with tilt (-1.0922385e-13 1.3295223e-12 -2.7803235e-06) triclinic box = (-9.4578266 -8.1907205 -12.190708) to (9.4578266 8.1907205 12.190708) with tilt (-1.0922385e-13 1.3295223e-12 -2.7810205e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056477 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021213088 estimated relative force accuracy = 6.3882585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.10949914 -1.3018985 8086.8699 8086.9085 8590.4071 1.0340805e-08 5.3869901e-10 0.005851534 -30.022493 7981.1201 7981.1581 8478.0727 1.0205581e-08 5.3165459e-10 0.005775015 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.460197 -8.1907205 -12.190708) to (9.460197 8.1907205 12.190708) with tilt (-1.0922385e-13 1.3295223e-12 -2.7810205e-06) triclinic box = (-9.460197 -8.1927733 -12.190708) to (9.460197 8.1927733 12.190708) with tilt (-1.0922385e-13 1.3295223e-12 -2.7810205e-06) triclinic box = (-9.460197 -8.1927733 -12.193763) to (9.460197 8.1927733 12.193763) with tilt (-1.0922385e-13 1.3295223e-12 -2.7810205e-06) triclinic box = (-9.460197 -8.1927733 -12.193763) to (9.460197 8.1927733 12.193763) with tilt (-1.0925122e-13 1.3295223e-12 -2.7810205e-06) triclinic box = (-9.460197 -8.1927733 -12.193763) to (9.460197 8.1927733 12.193763) with tilt (-1.0925122e-13 1.3298555e-12 -2.7810205e-06) triclinic box = (-9.460197 -8.1927733 -12.193763) to (9.460197 8.1927733 12.193763) with tilt (-1.0925122e-13 1.3298555e-12 -2.7817175e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055116 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021228304 estimated relative force accuracy = 6.3928407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.098506194 -1.3019626 7294.7445 7294.7772 7507.6216 1.0124072e-08 8.7705725e-10 0.0060112869 -30.02397 7199.3531 7199.3854 7409.4464 9.9916823e-09 8.655882e-10 0.0059326789 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4625674 -8.1927733 -12.193763) to (9.4625674 8.1927733 12.193763) with tilt (-1.0925122e-13 1.3298555e-12 -2.7817175e-06) triclinic box = (-9.4625674 -8.1948261 -12.193763) to (9.4625674 8.1948261 12.193763) with tilt (-1.0925122e-13 1.3298555e-12 -2.7817175e-06) triclinic box = (-9.4625674 -8.1948261 -12.196818) to (9.4625674 8.1948261 12.196818) with tilt (-1.0925122e-13 1.3298555e-12 -2.7817175e-06) triclinic box = (-9.4625674 -8.1948261 -12.196818) to (9.4625674 8.1948261 12.196818) with tilt (-1.0927859e-13 1.3298555e-12 -2.7817175e-06) triclinic box = (-9.4625674 -8.1948261 -12.196818) to (9.4625674 8.1948261 12.196818) with tilt (-1.0927859e-13 1.3301888e-12 -2.7817175e-06) triclinic box = (-9.4625674 -8.1948261 -12.196818) to (9.4625674 8.1948261 12.196818) with tilt (-1.0927859e-13 1.3301888e-12 -2.7824145e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053756 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021243528 estimated relative force accuracy = 6.3974255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.087511496 -1.3020195 6503.5492 6503.5782 6426.1811 9.9301576e-09 9.8042193e-10 0.0058473105 -30.025284 6418.504 6418.5327 6342.1476 9.8003036e-09 9.6760121e-10 0.0057708468 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4649378 -8.1948261 -12.196818) to (9.4649378 8.1948261 12.196818) with tilt (-1.0927859e-13 1.3301888e-12 -2.7824145e-06) triclinic box = (-9.4649378 -8.1968789 -12.196818) to (9.4649378 8.1968789 12.196818) with tilt (-1.0927859e-13 1.3301888e-12 -2.7824145e-06) triclinic box = (-9.4649378 -8.1968789 -12.199874) to (9.4649378 8.1968789 12.199874) with tilt (-1.0927859e-13 1.3301888e-12 -2.7824145e-06) triclinic box = (-9.4649378 -8.1968789 -12.199874) to (9.4649378 8.1968789 12.199874) with tilt (-1.0930597e-13 1.3301888e-12 -2.7824145e-06) triclinic box = (-9.4649378 -8.1968789 -12.199874) to (9.4649378 8.1968789 12.199874) with tilt (-1.0930597e-13 1.330522e-12 -2.7824145e-06) triclinic box = (-9.4649378 -8.1968789 -12.199874) to (9.4649378 8.1968789 12.199874) with tilt (-1.0930597e-13 1.330522e-12 -2.7831115e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052395 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021258761 estimated relative force accuracy = 6.4020128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.076515139 -1.3020689 5713.3457 5713.3733 5346.0641 9.7905951e-09 1.1109953e-09 0.0058441866 -30.026422 5638.6338 5638.661 5276.1551 9.6625661e-09 1.0964671e-09 0.0057677637 Loop time of 1.092e-06 on 1 procs for 0 steps with 432 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4673082 -8.1968789 -12.199874) to (9.4673082 8.1968789 12.199874) with tilt (-1.0930597e-13 1.330522e-12 -2.7831115e-06) triclinic box = (-9.4673082 -8.1989317 -12.199874) to (9.4673082 8.1989317 12.199874) with tilt (-1.0930597e-13 1.330522e-12 -2.7831115e-06) triclinic box = (-9.4673082 -8.1989317 -12.202929) to (9.4673082 8.1989317 12.202929) with tilt (-1.0930597e-13 1.330522e-12 -2.7831115e-06) triclinic box = (-9.4673082 -8.1989317 -12.202929) to (9.4673082 8.1989317 12.202929) with tilt (-1.0933334e-13 1.330522e-12 -2.7831115e-06) triclinic box = (-9.4673082 -8.1989317 -12.202929) to (9.4673082 8.1989317 12.202929) with tilt (-1.0933334e-13 1.3308552e-12 -2.7831115e-06) triclinic box = (-9.4673082 -8.1989317 -12.202929) to (9.4673082 8.1989317 12.202929) with tilt (-1.0933334e-13 1.3308552e-12 -2.7838085e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051035 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021274003 estimated relative force accuracy = 6.4066027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.065516998 -1.3021114 4924.0633 4924.0848 4267.2574 9.6075073e-09 1.2013173e-09 0.0058746146 -30.027403 4859.6726 4859.6938 4211.4556 9.4818725e-09 1.185608e-09 0.0057977938 Loop time of 1.031e-06 on 1 procs for 0 steps with 432 atoms 291.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.031e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4696786 -8.1989317 -12.202929) to (9.4696786 8.1989317 12.202929) with tilt (-1.0933334e-13 1.3308552e-12 -2.7838085e-06) triclinic box = (-9.4696786 -8.2009845 -12.202929) to (9.4696786 8.2009845 12.202929) with tilt (-1.0933334e-13 1.3308552e-12 -2.7838085e-06) triclinic box = (-9.4696786 -8.2009845 -12.205984) to (9.4696786 8.2009845 12.205984) with tilt (-1.0933334e-13 1.3308552e-12 -2.7838085e-06) triclinic box = (-9.4696786 -8.2009845 -12.205984) to (9.4696786 8.2009845 12.205984) with tilt (-1.0936072e-13 1.3308552e-12 -2.7838085e-06) triclinic box = (-9.4696786 -8.2009845 -12.205984) to (9.4696786 8.2009845 12.205984) with tilt (-1.0936072e-13 1.3311884e-12 -2.7838085e-06) triclinic box = (-9.4696786 -8.2009845 -12.205984) to (9.4696786 8.2009845 12.205984) with tilt (-1.0936072e-13 1.3311884e-12 -2.7845055e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049675 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021289252 estimated relative force accuracy = 6.4111951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.054517221 -1.3021464 4135.7605 4135.7796 3189.7639 9.4308785e-09 1.1926308e-09 0.0055796227 -30.02821 4081.6783 4081.6971 3148.0522 9.3075534e-09 1.177035e-09 0.0055066594 Loop time of 1.032e-06 on 1 procs for 0 steps with 432 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4720489 -8.2009845 -12.205984) to (9.4720489 8.2009845 12.205984) with tilt (-1.0936072e-13 1.3311884e-12 -2.7845055e-06) triclinic box = (-9.4720489 -8.2030374 -12.205984) to (9.4720489 8.2030374 12.205984) with tilt (-1.0936072e-13 1.3311884e-12 -2.7845055e-06) triclinic box = (-9.4720489 -8.2030374 -12.20904) to (9.4720489 8.2030374 12.20904) with tilt (-1.0936072e-13 1.3311884e-12 -2.7845055e-06) triclinic box = (-9.4720489 -8.2030374 -12.20904) to (9.4720489 8.2030374 12.20904) with tilt (-1.0938809e-13 1.3311884e-12 -2.7845055e-06) triclinic box = (-9.4720489 -8.2030374 -12.20904) to (9.4720489 8.2030374 12.20904) with tilt (-1.0938809e-13 1.3315216e-12 -2.7845055e-06) triclinic box = (-9.4720489 -8.2030374 -12.20904) to (9.4720489 8.2030374 12.20904) with tilt (-1.0938809e-13 1.3315216e-12 -2.7852025e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048315 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021304511 estimated relative force accuracy = 6.4157901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.043515692 -1.3021741 3348.4049 3348.4189 2113.6257 9.2853435e-09 1.5734202e-09 0.0059062406 -30.028849 3304.6187 3304.6325 2085.9863 9.1639216e-09 1.552845e-09 0.0058290063 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4744193 -8.2030374 -12.20904) to (9.4744193 8.2030374 12.20904) with tilt (-1.0938809e-13 1.3315216e-12 -2.7852025e-06) triclinic box = (-9.4744193 -8.2050902 -12.20904) to (9.4744193 8.2050902 12.20904) with tilt (-1.0938809e-13 1.3315216e-12 -2.7852025e-06) triclinic box = (-9.4744193 -8.2050902 -12.212095) to (9.4744193 8.2050902 12.212095) with tilt (-1.0938809e-13 1.3315216e-12 -2.7852025e-06) triclinic box = (-9.4744193 -8.2050902 -12.212095) to (9.4744193 8.2050902 12.212095) with tilt (-1.0941547e-13 1.3315216e-12 -2.7852025e-06) triclinic box = (-9.4744193 -8.2050902 -12.212095) to (9.4744193 8.2050902 12.212095) with tilt (-1.0941547e-13 1.3318548e-12 -2.7852025e-06) triclinic box = (-9.4744193 -8.2050902 -12.212095) to (9.4744193 8.2050902 12.212095) with tilt (-1.0941547e-13 1.3318548e-12 -2.7858994e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046955 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021319778 estimated relative force accuracy = 6.4203877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.032512639 -1.3021948 2561.9973 2562.008 1038.7315 9.0929624e-09 2.0719145e-09 0.0057086038 -30.029325 2528.4947 2528.5054 1025.1483 8.9740562e-09 2.0448207e-09 0.005633954 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4767897 -8.2050902 -12.212095) to (9.4767897 8.2050902 12.212095) with tilt (-1.0941547e-13 1.3318548e-12 -2.7858994e-06) triclinic box = (-9.4767897 -8.207143 -12.212095) to (9.4767897 8.207143 12.212095) with tilt (-1.0941547e-13 1.3318548e-12 -2.7858994e-06) triclinic box = (-9.4767897 -8.207143 -12.21515) to (9.4767897 8.207143 12.21515) with tilt (-1.0941547e-13 1.3318548e-12 -2.7858994e-06) triclinic box = (-9.4767897 -8.207143 -12.21515) to (9.4767897 8.207143 12.21515) with tilt (-1.0944284e-13 1.3318548e-12 -2.7858994e-06) triclinic box = (-9.4767897 -8.207143 -12.21515) to (9.4767897 8.207143 12.21515) with tilt (-1.0944284e-13 1.332188e-12 -2.7858994e-06) triclinic box = (-9.4767897 -8.207143 -12.21515) to (9.4767897 8.207143 12.21515) with tilt (-1.0944284e-13 1.332188e-12 -2.7865964e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045595 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021335053 estimated relative force accuracy = 6.4249878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.021507726 -1.3022079 1776.5479 1776.5532 -34.815445 8.9354683e-09 2.580287e-09 0.0057750571 -30.029628 1753.3164 1753.3217 -34.360172 8.8186216e-09 2.5465453e-09 0.0056995382 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4791601 -8.207143 -12.21515) to (9.4791601 8.207143 12.21515) with tilt (-1.0944284e-13 1.332188e-12 -2.7865964e-06) triclinic box = (-9.4791601 -8.2091958 -12.21515) to (9.4791601 8.2091958 12.21515) with tilt (-1.0944284e-13 1.332188e-12 -2.7865964e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0944284e-13 1.332188e-12 -2.7865964e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0947022e-13 1.332188e-12 -2.7865964e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0947022e-13 1.3325213e-12 -2.7865964e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0947022e-13 1.3325213e-12 -2.7872934e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044235 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021350337 estimated relative force accuracy = 6.4295905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.010501246 -1.302214 992.01629 992.01772 -1107.0395 8.8436926e-09 3.1590249e-09 0.0057577275 -30.029768 979.04396 979.04537 -1092.5631 8.728046e-09 3.1177151e-09 0.0056824352 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4815305 -8.2091958 -12.218206) to (9.4815305 8.2091958 12.218206) with tilt (-1.0947022e-13 1.3325213e-12 -2.7872934e-06) triclinic box = (-9.4815305 -8.2112486 -12.218206) to (9.4815305 8.2112486 12.218206) with tilt (-1.0947022e-13 1.3325213e-12 -2.7872934e-06) triclinic box = (-9.4815305 -8.2112486 -12.221261) to (9.4815305 8.2112486 12.221261) with tilt (-1.0947022e-13 1.3325213e-12 -2.7872934e-06) triclinic box = (-9.4815305 -8.2112486 -12.221261) to (9.4815305 8.2112486 12.221261) with tilt (-1.0949759e-13 1.3325213e-12 -2.7872934e-06) triclinic box = (-9.4815305 -8.2112486 -12.221261) to (9.4815305 8.2112486 12.221261) with tilt (-1.0949759e-13 1.3328545e-12 -2.7872934e-06) triclinic box = (-9.4815305 -8.2112486 -12.221261) to (9.4815305 8.2112486 12.221261) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042875 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021365629 estimated relative force accuracy = 6.4341957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.00055043087 -1.3022128 208.4575 208.4583 -2177.9876 8.739828e-09 3.7208594e-09 0.0055081707 -30.02974 205.73156 205.73234 -2149.5067 8.6255396e-09 3.6722027e-09 0.0054361419 Loop time of 7.42e-07 on 1 procs for 0 steps with 432 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4839009 -8.2112486 -12.221261) to (9.4839009 8.2112486 12.221261) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4839009 -8.2133014 -12.221261) to (9.4839009 8.2133014 12.221261) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4839009 -8.2133014 -12.224316) to (9.4839009 8.2133014 12.224316) with tilt (-1.0949759e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4839009 -8.2133014 -12.224316) to (9.4839009 8.2133014 12.224316) with tilt (-1.0952496e-13 1.3328545e-12 -2.7879904e-06) triclinic box = (-9.4839009 -8.2133014 -12.224316) to (9.4839009 8.2133014 12.224316) with tilt (-1.0952496e-13 1.3331877e-12 -2.7879904e-06) triclinic box = (-9.4839009 -8.2133014 -12.224316) to (9.4839009 8.2133014 12.224316) with tilt (-1.0952496e-13 1.3331877e-12 -2.7886874e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041515 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002138093 estimated relative force accuracy = 6.4388035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.011559926 -1.3022043 -574.16086 -574.16599 -3247.6626 8.6532256e-09 4.4768293e-09 0.0054561516 -30.029546 -566.65271 -566.65777 -3205.1937 8.5400697e-09 4.418287e-09 0.005384803 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4862712 -8.2133014 -12.224316) to (9.4862712 8.2133014 12.224316) with tilt (-1.0952496e-13 1.3331877e-12 -2.7886874e-06) triclinic box = (-9.4862712 -8.2153542 -12.224316) to (9.4862712 8.2153542 12.224316) with tilt (-1.0952496e-13 1.3331877e-12 -2.7886874e-06) triclinic box = (-9.4862712 -8.2153542 -12.227372) to (9.4862712 8.2153542 12.227372) with tilt (-1.0952496e-13 1.3331877e-12 -2.7886874e-06) triclinic box = (-9.4862712 -8.2153542 -12.227372) to (9.4862712 8.2153542 12.227372) with tilt (-1.0955234e-13 1.3331877e-12 -2.7886874e-06) triclinic box = (-9.4862712 -8.2153542 -12.227372) to (9.4862712 8.2153542 12.227372) with tilt (-1.0955234e-13 1.3335209e-12 -2.7886874e-06) triclinic box = (-9.4862712 -8.2153542 -12.227372) to (9.4862712 8.2153542 12.227372) with tilt (-1.0955234e-13 1.3335209e-12 -2.7893844e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040156 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021396239 estimated relative force accuracy = 6.4434139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.022571178 -1.3021886 -1355.8838 -1355.8934 -4315.961 8.5449414e-09 4.3812476e-09 0.0057445659 -30.029184 -1338.1533 -1338.1628 -4259.5224 8.4332015e-09 4.3239552e-09 0.0056694458 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4886416 -8.2153542 -12.227372) to (9.4886416 8.2153542 12.227372) with tilt (-1.0955234e-13 1.3335209e-12 -2.7893844e-06) triclinic box = (-9.4886416 -8.217407 -12.227372) to (9.4886416 8.217407 12.227372) with tilt (-1.0955234e-13 1.3335209e-12 -2.7893844e-06) triclinic box = (-9.4886416 -8.217407 -12.230427) to (9.4886416 8.217407 12.230427) with tilt (-1.0955234e-13 1.3335209e-12 -2.7893844e-06) triclinic box = (-9.4886416 -8.217407 -12.230427) to (9.4886416 8.217407 12.230427) with tilt (-1.0957971e-13 1.3335209e-12 -2.7893844e-06) triclinic box = (-9.4886416 -8.217407 -12.230427) to (9.4886416 8.217407 12.230427) with tilt (-1.0957971e-13 1.3338541e-12 -2.7893844e-06) triclinic box = (-9.4886416 -8.217407 -12.230427) to (9.4886416 8.217407 12.230427) with tilt (-1.0957971e-13 1.3338541e-12 -2.7900814e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038796 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021411557 estimated relative force accuracy = 6.4480268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.033583881 -1.3021655 -2136.592 -2136.6041 -5383.0139 8.4231178e-09 4.337868e-09 0.0058036871 -30.02865 -2108.6524 -2108.6643 -5312.6217 8.312971e-09 4.2811429e-09 0.0057277939 Loop time of 1.112e-06 on 1 procs for 0 steps with 432 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.491012 -8.217407 -12.230427) to (9.491012 8.217407 12.230427) with tilt (-1.0957971e-13 1.3338541e-12 -2.7900814e-06) triclinic box = (-9.491012 -8.2194599 -12.230427) to (9.491012 8.2194599 12.230427) with tilt (-1.0957971e-13 1.3338541e-12 -2.7900814e-06) triclinic box = (-9.491012 -8.2194599 -12.233482) to (9.491012 8.2194599 12.233482) with tilt (-1.0957971e-13 1.3338541e-12 -2.7900814e-06) triclinic box = (-9.491012 -8.2194599 -12.233482) to (9.491012 8.2194599 12.233482) with tilt (-1.0960709e-13 1.3338541e-12 -2.7900814e-06) triclinic box = (-9.491012 -8.2194599 -12.233482) to (9.491012 8.2194599 12.233482) with tilt (-1.0960709e-13 1.3341873e-12 -2.7900814e-06) triclinic box = (-9.491012 -8.2194599 -12.233482) to (9.491012 8.2194599 12.233482) with tilt (-1.0960709e-13 1.3341873e-12 -2.7907784e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037437 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021426883 estimated relative force accuracy = 6.4526423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.044598403 -1.3021354 -2916.4043 -2916.4212 -6448.79 8.2637865e-09 4.800408e-09 0.0057951675 -30.027957 -2878.2673 -2878.2839 -6364.4609 8.1557232e-09 4.7376344e-09 0.0057193857 Loop time of 8.81e-07 on 1 procs for 0 steps with 432 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4933824 -8.2194599 -12.233482) to (9.4933824 8.2194599 12.233482) with tilt (-1.0960709e-13 1.3341873e-12 -2.7907784e-06) triclinic box = (-9.4933824 -8.2215127 -12.233482) to (9.4933824 8.2215127 12.233482) with tilt (-1.0960709e-13 1.3341873e-12 -2.7907784e-06) triclinic box = (-9.4933824 -8.2215127 -12.236538) to (9.4933824 8.2215127 12.236538) with tilt (-1.0960709e-13 1.3341873e-12 -2.7907784e-06) triclinic box = (-9.4933824 -8.2215127 -12.236538) to (9.4933824 8.2215127 12.236538) with tilt (-1.0963446e-13 1.3341873e-12 -2.7907784e-06) triclinic box = (-9.4933824 -8.2215127 -12.236538) to (9.4933824 8.2215127 12.236538) with tilt (-1.0963446e-13 1.3345205e-12 -2.7907784e-06) triclinic box = (-9.4933824 -8.2215127 -12.236538) to (9.4933824 8.2215127 12.236538) with tilt (-1.0963446e-13 1.3345205e-12 -2.7914754e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036077 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021442218 estimated relative force accuracy = 6.4572603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.055614487 -1.3020979 -3695.3063 -3695.3254 -7513.2351 8.1823229e-09 5.38062e-09 0.0055154354 -30.027092 -3646.9837 -3647.0026 -7414.9865 8.0753248e-09 5.3102591e-09 0.0054433116 Loop time of 1.102e-06 on 1 procs for 0 steps with 432 atoms 272.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4957528 -8.2215127 -12.236538) to (9.4957528 8.2215127 12.236538) with tilt (-1.0963446e-13 1.3345205e-12 -2.7914754e-06) triclinic box = (-9.4957528 -8.2235655 -12.236538) to (9.4957528 8.2235655 12.236538) with tilt (-1.0963446e-13 1.3345205e-12 -2.7914754e-06) triclinic box = (-9.4957528 -8.2235655 -12.239593) to (9.4957528 8.2235655 12.239593) with tilt (-1.0963446e-13 1.3345205e-12 -2.7914754e-06) triclinic box = (-9.4957528 -8.2235655 -12.239593) to (9.4957528 8.2235655 12.239593) with tilt (-1.0966184e-13 1.3345205e-12 -2.7914754e-06) triclinic box = (-9.4957528 -8.2235655 -12.239593) to (9.4957528 8.2235655 12.239593) with tilt (-1.0966184e-13 1.3348538e-12 -2.7914754e-06) triclinic box = (-9.4957528 -8.2235655 -12.239593) to (9.4957528 8.2235655 12.239593) with tilt (-1.0966184e-13 1.3348538e-12 -2.7921724e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034718 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021457561 estimated relative force accuracy = 6.4618809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.066632164 -1.3020533 -4473.2443 -4473.2684 -8576.4085 8.0490645e-09 5.649803e-09 0.0056249609 -30.026062 -4414.7488 -4414.7727 -8464.2571 7.943809e-09 5.575922e-09 0.0055514048 Loop time of 1.152e-06 on 1 procs for 0 steps with 432 atoms 260.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4981231 -8.2235655 -12.239593) to (9.4981231 8.2235655 12.239593) with tilt (-1.0966184e-13 1.3348538e-12 -2.7921724e-06) triclinic box = (-9.4981231 -8.2256183 -12.239593) to (9.4981231 8.2256183 12.239593) with tilt (-1.0966184e-13 1.3348538e-12 -2.7921724e-06) triclinic box = (-9.4981231 -8.2256183 -12.242648) to (9.4981231 8.2256183 12.242648) with tilt (-1.0966184e-13 1.3348538e-12 -2.7921724e-06) triclinic box = (-9.4981231 -8.2256183 -12.242648) to (9.4981231 8.2256183 12.242648) with tilt (-1.0968921e-13 1.3348538e-12 -2.7921724e-06) triclinic box = (-9.4981231 -8.2256183 -12.242648) to (9.4981231 8.2256183 12.242648) with tilt (-1.0968921e-13 1.335187e-12 -2.7921724e-06) triclinic box = (-9.4981231 -8.2256183 -12.242648) to (9.4981231 8.2256183 12.242648) with tilt (-1.0968921e-13 1.335187e-12 -2.7928694e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033359 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021472913 estimated relative force accuracy = 6.4665041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.07765152 -1.3020013 -5250.235 -5250.2618 -9638.3165 7.9286748e-09 6.2428536e-09 0.0058401631 -30.024863 -5181.5791 -5181.6056 -9512.2788 7.8249936e-09 6.1612174e-09 0.0057637929 Loop time of 1.033e-06 on 1 procs for 0 steps with 432 atoms 290.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.033e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5004935 -8.2256183 -12.242648) to (9.5004935 8.2256183 12.242648) with tilt (-1.0968921e-13 1.335187e-12 -2.7928694e-06) triclinic box = (-9.5004935 -8.2276711 -12.242648) to (9.5004935 8.2276711 12.242648) with tilt (-1.0968921e-13 1.335187e-12 -2.7928694e-06) triclinic box = (-9.5004935 -8.2276711 -12.245703) to (9.5004935 8.2276711 12.245703) with tilt (-1.0968921e-13 1.335187e-12 -2.7928694e-06) triclinic box = (-9.5004935 -8.2276711 -12.245703) to (9.5004935 8.2276711 12.245703) with tilt (-1.0971658e-13 1.335187e-12 -2.7928694e-06) triclinic box = (-9.5004935 -8.2276711 -12.245703) to (9.5004935 8.2276711 12.245703) with tilt (-1.0971658e-13 1.3355202e-12 -2.7928694e-06) triclinic box = (-9.5004935 -8.2276711 -12.245703) to (9.5004935 8.2276711 12.245703) with tilt (-1.0971658e-13 1.3355202e-12 -2.7935664e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021488274 estimated relative force accuracy = 6.4711298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.088672493 -1.301942 -6026.3303 -6026.3606 -10698.899 7.8913819e-09 7.2110535e-09 0.0054249847 -30.023497 -5947.5256 -5947.5555 -10558.993 7.7881884e-09 7.1167565e-09 0.0053540436 Loop time of 1.052e-06 on 1 procs for 0 steps with 432 atoms 285.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5028639 -8.2276711 -12.245703) to (9.5028639 8.2276711 12.245703) with tilt (-1.0971658e-13 1.3355202e-12 -2.7935664e-06) triclinic box = (-9.5028639 -8.2297239 -12.245703) to (9.5028639 8.2297239 12.245703) with tilt (-1.0971658e-13 1.3355202e-12 -2.7935664e-06) triclinic box = (-9.5028639 -8.2297239 -12.248759) to (9.5028639 8.2297239 12.248759) with tilt (-1.0971658e-13 1.3355202e-12 -2.7935664e-06) triclinic box = (-9.5028639 -8.2297239 -12.248759) to (9.5028639 8.2297239 12.248759) with tilt (-1.0974396e-13 1.3355202e-12 -2.7935664e-06) triclinic box = (-9.5028639 -8.2297239 -12.248759) to (9.5028639 8.2297239 12.248759) with tilt (-1.0974396e-13 1.3358534e-12 -2.7935664e-06) triclinic box = (-9.5028639 -8.2297239 -12.248759) to (9.5028639 8.2297239 12.248759) with tilt (-1.0974396e-13 1.3358534e-12 -2.7942634e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030641 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021503642 estimated relative force accuracy = 6.4757581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.099694943 -1.3018757 -6801.5003 -6801.5342 -11758.243 7.7559067e-09 8.5882532e-09 0.0053448813 -30.021968 -6712.5589 -6712.5923 -11604.484 7.6544848e-09 8.4759469e-09 0.0052749877 Loop time of 1.102e-06 on 1 procs for 0 steps with 432 atoms 272.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5052343 -8.2297239 -12.248759) to (9.5052343 8.2297239 12.248759) with tilt (-1.0974396e-13 1.3358534e-12 -2.7942634e-06) triclinic box = (-9.5052343 -8.2317767 -12.248759) to (9.5052343 8.2317767 12.248759) with tilt (-1.0974396e-13 1.3358534e-12 -2.7942634e-06) triclinic box = (-9.5052343 -8.2317767 -12.251814) to (9.5052343 8.2317767 12.251814) with tilt (-1.0974396e-13 1.3358534e-12 -2.7942634e-06) triclinic box = (-9.5052343 -8.2317767 -12.251814) to (9.5052343 8.2317767 12.251814) with tilt (-1.0977133e-13 1.3358534e-12 -2.7942634e-06) triclinic box = (-9.5052343 -8.2317767 -12.251814) to (9.5052343 8.2317767 12.251814) with tilt (-1.0977133e-13 1.3361866e-12 -2.7942634e-06) triclinic box = (-9.5052343 -8.2317767 -12.251814) to (9.5052343 8.2317767 12.251814) with tilt (-1.0977133e-13 1.3361866e-12 -2.7949604e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029282 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002151902 estimated relative force accuracy = 6.4803889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.11071908 -1.301802 -7575.7029 -7575.7419 -12816.283 7.6630285e-09 9.9270661e-09 0.0054342555 -30.020267 -7476.6374 -7476.676 -12648.688 7.5628212e-09 9.7972525e-09 0.0053631931 Loop time of 9.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5076047 -8.2317767 -12.251814) to (9.5076047 8.2317767 12.251814) with tilt (-1.0977133e-13 1.3361866e-12 -2.7949604e-06) triclinic box = (-9.5076047 -8.2338295 -12.251814) to (9.5076047 8.2338295 12.251814) with tilt (-1.0977133e-13 1.3361866e-12 -2.7949604e-06) triclinic box = (-9.5076047 -8.2338295 -12.254869) to (9.5076047 8.2338295 12.254869) with tilt (-1.0977133e-13 1.3361866e-12 -2.7949604e-06) triclinic box = (-9.5076047 -8.2338295 -12.254869) to (9.5076047 8.2338295 12.254869) with tilt (-1.0979871e-13 1.3361866e-12 -2.7949604e-06) triclinic box = (-9.5076047 -8.2338295 -12.254869) to (9.5076047 8.2338295 12.254869) with tilt (-1.0979871e-13 1.3365198e-12 -2.7949604e-06) triclinic box = (-9.5076047 -8.2338295 -12.254869) to (9.5076047 8.2338295 12.254869) with tilt (-1.0979871e-13 1.3365198e-12 -2.7956574e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027923 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021534406 estimated relative force accuracy = 6.4850223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.1217448 -1.3017211 -8349.0219 -8349.0645 -13873.064 7.5322966e-09 1.0979212e-08 0.005732617 -30.018403 -8239.844 -8239.886 -13691.649 7.4337988e-09 1.083564e-08 0.0056576531 Loop time of 1.062e-06 on 1 procs for 0 steps with 432 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5099751 -8.2338295 -12.254869) to (9.5099751 8.2338295 12.254869) with tilt (-1.0979871e-13 1.3365198e-12 -2.7956574e-06) triclinic box = (-9.5099751 -8.2358824 -12.254869) to (9.5099751 8.2358824 12.254869) with tilt (-1.0979871e-13 1.3365198e-12 -2.7956574e-06) triclinic box = (-9.5099751 -8.2358824 -12.257925) to (9.5099751 8.2358824 12.257925) with tilt (-1.0979871e-13 1.3365198e-12 -2.7956574e-06) triclinic box = (-9.5099751 -8.2358824 -12.257925) to (9.5099751 8.2358824 12.257925) with tilt (-1.0982608e-13 1.3365198e-12 -2.7956574e-06) triclinic box = (-9.5099751 -8.2358824 -12.257925) to (9.5099751 8.2358824 12.257925) with tilt (-1.0982608e-13 1.336853e-12 -2.7956574e-06) triclinic box = (-9.5099751 -8.2358824 -12.257925) to (9.5099751 8.2358824 12.257925) with tilt (-1.0982608e-13 1.336853e-12 -2.7963544e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026565 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000215498 estimated relative force accuracy = 6.4896583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.13277211 -1.301633 -9121.4102 -9121.4566 -14928.561 7.3307084e-09 1.1101874e-08 0.0054111202 -30.01637 -9002.132 -9002.1778 -14733.344 7.2348466e-09 1.0956698e-08 0.0053403604 Loop time of 1.002e-06 on 1 procs for 0 steps with 432 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5123454 -8.2358824 -12.257925) to (9.5123454 8.2358824 12.257925) with tilt (-1.0982608e-13 1.336853e-12 -2.7963544e-06) triclinic box = (-9.5123454 -8.2379352 -12.257925) to (9.5123454 8.2379352 12.257925) with tilt (-1.0982608e-13 1.336853e-12 -2.7963544e-06) triclinic box = (-9.5123454 -8.2379352 -12.26098) to (9.5123454 8.2379352 12.26098) with tilt (-1.0982608e-13 1.336853e-12 -2.7963544e-06) triclinic box = (-9.5123454 -8.2379352 -12.26098) to (9.5123454 8.2379352 12.26098) with tilt (-1.0985346e-13 1.336853e-12 -2.7963544e-06) triclinic box = (-9.5123454 -8.2379352 -12.26098) to (9.5123454 8.2379352 12.26098) with tilt (-1.0985346e-13 1.3371862e-12 -2.7963544e-06) triclinic box = (-9.5123454 -8.2379352 -12.26098) to (9.5123454 8.2379352 12.26098) with tilt (-1.0985346e-13 1.3371862e-12 -2.7970514e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025206 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021565203 estimated relative force accuracy = 6.4942968e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.14380094 -1.3015376 -9892.8694 -9892.9194 -15982.805 7.1670812e-09 1.1065883e-08 0.0053493437 -30.014171 -9763.503 -9763.5523 -15773.803 7.0733592e-09 1.0921177e-08 0.0052793918 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5147158 -8.2379352 -12.26098) to (9.5147158 8.2379352 12.26098) with tilt (-1.0985346e-13 1.3371862e-12 -2.7970514e-06) triclinic box = (-9.5147158 -8.239988 -12.26098) to (9.5147158 8.239988 12.26098) with tilt (-1.0985346e-13 1.3371862e-12 -2.7970514e-06) triclinic box = (-9.5147158 -8.239988 -12.264035) to (9.5147158 8.239988 12.264035) with tilt (-1.0985346e-13 1.3371862e-12 -2.7970514e-06) triclinic box = (-9.5147158 -8.239988 -12.264035) to (9.5147158 8.239988 12.264035) with tilt (-1.0988083e-13 1.3371862e-12 -2.7970514e-06) triclinic box = (-9.5147158 -8.239988 -12.264035) to (9.5147158 8.239988 12.264035) with tilt (-1.0988083e-13 1.3375195e-12 -2.7970514e-06) triclinic box = (-9.5147158 -8.239988 -12.264035) to (9.5147158 8.239988 12.264035) with tilt (-1.0988083e-13 1.3375195e-12 -2.7977484e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023847 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021580614 estimated relative force accuracy = 6.4989379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.15483147 -1.301435 -10663.419 -10663.472 -17035.744 7.0646317e-09 1.0956521e-08 0.005602395 -30.011803 -10523.976 -10524.028 -16812.973 6.9722494e-09 1.0813245e-08 0.005529134 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5170862 -8.239988 -12.264035) to (9.5170862 8.239988 12.264035) with tilt (-1.0988083e-13 1.3375195e-12 -2.7977484e-06) triclinic box = (-9.5170862 -8.2420408 -12.264035) to (9.5170862 8.2420408 12.264035) with tilt (-1.0988083e-13 1.3375195e-12 -2.7977484e-06) triclinic box = (-9.5170862 -8.2420408 -12.267091) to (9.5170862 8.2420408 12.267091) with tilt (-1.0988083e-13 1.3375195e-12 -2.7977484e-06) triclinic box = (-9.5170862 -8.2420408 -12.267091) to (9.5170862 8.2420408 12.267091) with tilt (-1.0990821e-13 1.3375195e-12 -2.7977484e-06) triclinic box = (-9.5170862 -8.2420408 -12.267091) to (9.5170862 8.2420408 12.267091) with tilt (-1.0990821e-13 1.3378527e-12 -2.7977484e-06) triclinic box = (-9.5170862 -8.2420408 -12.267091) to (9.5170862 8.2420408 12.267091) with tilt (-1.0990821e-13 1.3378527e-12 -2.7984454e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022489 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021596034 estimated relative force accuracy = 6.5035816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.16586343 -1.3013251 -11433.033 -11433.088 -18087.459 6.9497382e-09 1.0904048e-08 0.0054583359 -30.009269 -11283.526 -11283.581 -17850.934 6.8588584e-09 1.0761459e-08 0.0053869587 Loop time of 7.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5194566 -8.2420408 -12.267091) to (9.5194566 8.2420408 12.267091) with tilt (-1.0990821e-13 1.3378527e-12 -2.7984454e-06) triclinic box = (-9.5194566 -8.2440936 -12.267091) to (9.5194566 8.2440936 12.267091) with tilt (-1.0990821e-13 1.3378527e-12 -2.7984454e-06) triclinic box = (-9.5194566 -8.2440936 -12.270146) to (9.5194566 8.2440936 12.270146) with tilt (-1.0990821e-13 1.3378527e-12 -2.7984454e-06) triclinic box = (-9.5194566 -8.2440936 -12.270146) to (9.5194566 8.2440936 12.270146) with tilt (-1.0993558e-13 1.3378527e-12 -2.7984454e-06) triclinic box = (-9.5194566 -8.2440936 -12.270146) to (9.5194566 8.2440936 12.270146) with tilt (-1.0993558e-13 1.3381859e-12 -2.7984454e-06) triclinic box = (-9.5194566 -8.2440936 -12.270146) to (9.5194566 8.2440936 12.270146) with tilt (-1.0993558e-13 1.3381859e-12 -2.7991424e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021131 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021611463 estimated relative force accuracy = 6.5082278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.17689697 -1.3012082 -12201.772 -12201.831 -19137.919 6.8020868e-09 1.1107488e-08 0.0055602698 -30.006574 -12042.213 -12042.27 -18887.658 6.7131378e-09 1.0962238e-08 0.0054875596 Loop time of 1.062e-06 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.521827 -8.2440936 -12.270146) to (9.521827 8.2440936 12.270146) with tilt (-1.0993558e-13 1.3381859e-12 -2.7991424e-06) triclinic box = (-9.521827 -8.2461464 -12.270146) to (9.521827 8.2461464 12.270146) with tilt (-1.0993558e-13 1.3381859e-12 -2.7991424e-06) triclinic box = (-9.521827 -8.2461464 -12.273201) to (9.521827 8.2461464 12.273201) with tilt (-1.0993558e-13 1.3381859e-12 -2.7991424e-06) triclinic box = (-9.521827 -8.2461464 -12.273201) to (9.521827 8.2461464 12.273201) with tilt (-1.0996295e-13 1.3381859e-12 -2.7991424e-06) triclinic box = (-9.521827 -8.2461464 -12.273201) to (9.521827 8.2461464 12.273201) with tilt (-1.0996295e-13 1.3385191e-12 -2.7991424e-06) triclinic box = (-9.521827 -8.2461464 -12.273201) to (9.521827 8.2461464 12.273201) with tilt (-1.0996295e-13 1.3385191e-12 -2.7998394e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019772 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000216269 estimated relative force accuracy = 6.5128766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.1879321 -1.3010838 -12969.57 -12969.634 -20187.071 6.587217e-09 1.0995626e-08 0.0055843728 -30.003705 -12799.97 -12800.033 -19923.09 6.5010777e-09 1.0851839e-08 0.0055113474 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5241974 -8.2461464 -12.273201) to (9.5241974 8.2461464 12.273201) with tilt (-1.0996295e-13 1.3385191e-12 -2.7998394e-06) triclinic box = (-9.5241974 -8.2481992 -12.273201) to (9.5241974 8.2481992 12.273201) with tilt (-1.0996295e-13 1.3385191e-12 -2.7998394e-06) triclinic box = (-9.5241974 -8.2481992 -12.276257) to (9.5241974 8.2481992 12.276257) with tilt (-1.0996295e-13 1.3385191e-12 -2.7998394e-06) triclinic box = (-9.5241974 -8.2481992 -12.276257) to (9.5241974 8.2481992 12.276257) with tilt (-1.0999033e-13 1.3385191e-12 -2.7998394e-06) triclinic box = (-9.5241974 -8.2481992 -12.276257) to (9.5241974 8.2481992 12.276257) with tilt (-1.0999033e-13 1.3388523e-12 -2.7998394e-06) triclinic box = (-9.5241974 -8.2481992 -12.276257) to (9.5241974 8.2481992 12.276257) with tilt (-1.0999033e-13 1.3388523e-12 -2.8005364e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018414 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021642345 estimated relative force accuracy = 6.517528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.19896882 -1.3009522 -13736.454 -13736.522 -21234.99 6.3972072e-09 1.1120292e-08 0.0052417823 -30.000671 -13556.826 -13556.893 -20957.306 6.3135526e-09 1.0974874e-08 0.0051732369 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5265677 -8.2481992 -12.276257) to (9.5265677 8.2481992 12.276257) with tilt (-1.0999033e-13 1.3388523e-12 -2.8005364e-06) triclinic box = (-9.5265677 -8.250252 -12.276257) to (9.5265677 8.250252 12.276257) with tilt (-1.0999033e-13 1.3388523e-12 -2.8005364e-06) triclinic box = (-9.5265677 -8.250252 -12.279312) to (9.5265677 8.250252 12.279312) with tilt (-1.0999033e-13 1.3388523e-12 -2.8005364e-06) triclinic box = (-9.5265677 -8.250252 -12.279312) to (9.5265677 8.250252 12.279312) with tilt (-1.100177e-13 1.3388523e-12 -2.8005364e-06) triclinic box = (-9.5265677 -8.250252 -12.279312) to (9.5265677 8.250252 12.279312) with tilt (-1.100177e-13 1.3391855e-12 -2.8005364e-06) triclinic box = (-9.5265677 -8.250252 -12.279312) to (9.5265677 8.250252 12.279312) with tilt (-1.100177e-13 1.3391855e-12 -2.8012334e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017056 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021657799 estimated relative force accuracy = 6.5221819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.21000695 -1.3008136 -14502.441 -14502.512 -22281.682 6.2265815e-09 1.1420387e-08 0.0054739267 -29.997475 -14312.797 -14312.866 -21990.311 6.1451582e-09 1.1271045e-08 0.0054023456 Loop time of 8.52e-07 on 1 procs for 0 steps with 432 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5289381 -8.250252 -12.279312) to (9.5289381 8.250252 12.279312) with tilt (-1.100177e-13 1.3391855e-12 -2.8012334e-06) triclinic box = (-9.5289381 -8.2523049 -12.279312) to (9.5289381 8.2523049 12.279312) with tilt (-1.100177e-13 1.3391855e-12 -2.8012334e-06) triclinic box = (-9.5289381 -8.2523049 -12.282367) to (9.5289381 8.2523049 12.282367) with tilt (-1.100177e-13 1.3391855e-12 -2.8012334e-06) triclinic box = (-9.5289381 -8.2523049 -12.282367) to (9.5289381 8.2523049 12.282367) with tilt (-1.1004508e-13 1.3391855e-12 -2.8012334e-06) triclinic box = (-9.5289381 -8.2523049 -12.282367) to (9.5289381 8.2523049 12.282367) with tilt (-1.1004508e-13 1.3395187e-12 -2.8012334e-06) triclinic box = (-9.5289381 -8.2523049 -12.282367) to (9.5289381 8.2523049 12.282367) with tilt (-1.1004508e-13 1.3395187e-12 -2.8019304e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27015698 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021673262 estimated relative force accuracy = 6.5268384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 937 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0.22104669 -1.3006675 -15267.51 -15267.584 -23327.074 6.084366e-09 1.156049e-08 0.0050443004 -29.994105 -15067.861 -15067.934 -23022.032 6.0048023e-09 1.1409316e-08 0.0049783375 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 288.50875292901946523 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4791601 -8.2523049 -12.282367) to (9.4791601 8.2523049 12.282367) with tilt (-1.1004508e-13 1.3395187e-12 -2.8019304e-06) triclinic box = (-9.4791601 -8.2091958 -12.282367) to (9.4791601 8.2091958 12.282367) with tilt (-1.1004508e-13 1.3395187e-12 -2.8019304e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.1004508e-13 1.3395187e-12 -2.8019304e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0947022e-13 1.3395187e-12 -2.8019304e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0947022e-13 1.3325213e-12 -2.8019304e-06) triclinic box = (-9.4791601 -8.2091958 -12.218206) to (9.4791601 8.2091958 12.218206) with tilt (-1.0947022e-13 1.3325213e-12 -2.7872934e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044235 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021350337 estimated relative force accuracy = 6.4295905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 937 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 937 0 -1.302214 992.01629 992.01772 -1107.0395 5.7810057e-09 1.1730128e-08 0.0057577416 -30.029768 979.04396 979.04537 -1092.5631 5.705409e-09 1.1576736e-08 0.0056824491 941 0 -1.3022179 -0.030835945 -0.031515809 58.71263 1.0101146e-09 5.3385724e-09 0.0033165542 -30.029858 -0.030432712 -0.031103685 57.944861 9.9690561e-10 5.2687613e-09 0.0032731845 Loop time of 0.144093 on 1 procs for 4 steps with 432 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 = -30.0297683429362 -30.0298580249716 -30.0298580249716 Force two-norm initial, final = 195.70617 6.3378335 Force max component initial, final = 121.28973 6.3378316 Final line search alpha, max atom move = 1.2325603e-07 7.8117594e-07 Iterations, force evaluations = 4 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07062 | 0.07062 | 0.07062 | 0.0 | 49.01 Bond | 0.015618 | 0.015618 | 0.015618 | 0.0 | 10.84 Kspace | 0.022323 | 0.022323 | 0.022323 | 0.0 | 15.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004591 | 0.0004591 | 0.0004591 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7667e-05 | 4.7667e-05 | 4.7667e-05 | 0.0 | 0.03 Other | | 0.03502 | | | 24.31 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043289 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021363146 estimated relative force accuracy = 6.4334478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 941 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 941 0.023029512 -1.3022179 -0.027196242 -0.027895464 57.861072 1.0581989e-09 4.9651471e-09 0.0032585218 -30.029858 -0.026840604 -0.027530682 57.104438 1.0443611e-09 4.9002192e-09 0.003215911 985 0.00051952542 -1.3022224 194.83884 194.83937 -1976.5755 7.2425373e-09 -3.923322e-09 0.0064912143 -30.029963 192.29098 192.2915 -1950.7283 7.1478286e-09 -3.8720177e-09 0.0064063304 Loop time of 0.242906 on 1 procs for 44 steps with 432 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 = -30.0298579656866 -30.02996269509 -30.0299626747389 Force two-norm initial, final = 9.0040312 0.19532132 Force max component initial, final = 0.53107317 0.011980541 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15887 | 0.15887 | 0.15887 | 0.0 | 65.41 Bond | 0.03174 | 0.03174 | 0.03174 | 0.0 | 13.07 Kspace | 0.050587 | 0.050587 | 0.050587 | 0.0 | 20.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010999 | 0.0010999 | 0.0010999 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006041 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-9.4341667 -8.2112868 -12.21599) to (9.4341667 8.2112868 12.21599) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4341667 -8.1702304 -12.21599) to (9.4341667 8.1702304 12.21599) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4341667 -8.1702304 -12.15491) to (9.4341667 8.1702304 12.15491) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4341667 -8.1702304 -12.15491) to (9.4341667 8.1702304 12.15491) with tilt (-6.4670023e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4341667 -8.1702304 -12.15491) to (9.4341667 8.1702304 12.15491) with tilt (-6.4670023e-14 1.4015564e-12 -2.7577806e-06) triclinic box = (-9.4341667 -8.1702304 -12.15491) to (9.4341667 8.1702304 12.15491) with tilt (-6.4670023e-14 1.4015564e-12 -2.7439917e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070499 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002105895 estimated relative force accuracy = 6.3418403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.2192488 -1.3009693 16023.4 16023.481 19711.83 7.2693274e-09 -4.4912954e-09 0.0064666388 -30.001064 15813.867 15813.946 19454.064 7.1742683e-09 -4.4325639e-09 0.0063820763 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4365371 -8.1702304 -12.15491) to (9.4365371 8.1702304 12.15491) with tilt (-6.4670023e-14 1.4015564e-12 -2.7439917e-06) triclinic box = (-9.4365371 -8.1722832 -12.15491) to (9.4365371 8.1722832 12.15491) with tilt (-6.4670023e-14 1.4015564e-12 -2.7439917e-06) triclinic box = (-9.4365371 -8.1722832 -12.157964) to (9.4365371 8.1722832 12.157964) with tilt (-6.4670023e-14 1.4015564e-12 -2.7439917e-06) triclinic box = (-9.4365371 -8.1722832 -12.157964) to (9.4365371 8.1722832 12.157964) with tilt (-6.4686272e-14 1.4015564e-12 -2.7439917e-06) triclinic box = (-9.4365371 -8.1722832 -12.157964) to (9.4365371 8.1722832 12.157964) with tilt (-6.4686272e-14 1.4019086e-12 -2.7439917e-06) triclinic box = (-9.4365371 -8.1722832 -12.157964) to (9.4365371 8.1722832 12.157964) with tilt (-6.4686272e-14 1.4019086e-12 -2.7446811e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069138 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021074079 estimated relative force accuracy = 6.3463964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.20828983 -1.3009945 15253.684 15253.762 18615.659 7.1956707e-09 -4.0544055e-09 0.0063212873 -30.001646 15054.216 15054.293 18372.227 7.1015748e-09 -4.0013871e-09 0.0062386256 Loop time of 1.222e-06 on 1 procs for 0 steps with 432 atoms 245.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4389075 -8.1722832 -12.157964) to (9.4389075 8.1722832 12.157964) with tilt (-6.4686272e-14 1.4019086e-12 -2.7446811e-06) triclinic box = (-9.4389075 -8.174336 -12.157964) to (9.4389075 8.174336 12.157964) with tilt (-6.4686272e-14 1.4019086e-12 -2.7446811e-06) triclinic box = (-9.4389075 -8.174336 -12.161018) to (9.4389075 8.174336 12.161018) with tilt (-6.4686272e-14 1.4019086e-12 -2.7446811e-06) triclinic box = (-9.4389075 -8.174336 -12.161018) to (9.4389075 8.174336 12.161018) with tilt (-6.470252e-14 1.4019086e-12 -2.7446811e-06) triclinic box = (-9.4389075 -8.174336 -12.161018) to (9.4389075 8.174336 12.161018) with tilt (-6.470252e-14 1.4022607e-12 -2.7446811e-06) triclinic box = (-9.4389075 -8.174336 -12.161018) to (9.4389075 8.174336 12.161018) with tilt (-6.470252e-14 1.4022607e-12 -2.7453706e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067777 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021089217 estimated relative force accuracy = 6.3509551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.19731795 -1.3011246 14452.408 14452.48 17519.83 7.1982476e-09 -3.9150225e-09 0.0068491473 -30.004647 14263.418 14263.489 17290.728 7.104118e-09 -3.8638267e-09 0.0067595828 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4412779 -8.174336 -12.161018) to (9.4412779 8.174336 12.161018) with tilt (-6.470252e-14 1.4022607e-12 -2.7453706e-06) triclinic box = (-9.4412779 -8.1763888 -12.161018) to (9.4412779 8.1763888 12.161018) with tilt (-6.470252e-14 1.4022607e-12 -2.7453706e-06) triclinic box = (-9.4412779 -8.1763888 -12.164072) to (9.4412779 8.1763888 12.164072) with tilt (-6.470252e-14 1.4022607e-12 -2.7453706e-06) triclinic box = (-9.4412779 -8.1763888 -12.164072) to (9.4412779 8.1763888 12.164072) with tilt (-6.4718769e-14 1.4022607e-12 -2.7453706e-06) triclinic box = (-9.4412779 -8.1763888 -12.164072) to (9.4412779 8.1763888 12.164072) with tilt (-6.4718769e-14 1.4026129e-12 -2.7453706e-06) triclinic box = (-9.4412779 -8.1763888 -12.164072) to (9.4412779 8.1763888 12.164072) with tilt (-6.4718769e-14 1.4026129e-12 -2.74606e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066416 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021104363 estimated relative force accuracy = 6.3555163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.18634428 -1.3012474 13652.094 13652.163 16425.339 7.1018175e-09 -4.1209553e-09 0.0063437626 -30.007479 13473.569 13473.637 16210.549 7.0089489e-09 -4.0670667e-09 0.0062608069 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4436483 -8.1763888 -12.164072) to (9.4436483 8.1763888 12.164072) with tilt (-6.4718769e-14 1.4026129e-12 -2.74606e-06) triclinic box = (-9.4436483 -8.1784416 -12.164072) to (9.4436483 8.1784416 12.164072) with tilt (-6.4718769e-14 1.4026129e-12 -2.74606e-06) triclinic box = (-9.4436483 -8.1784416 -12.167126) to (9.4436483 8.1784416 12.167126) with tilt (-6.4718769e-14 1.4026129e-12 -2.74606e-06) triclinic box = (-9.4436483 -8.1784416 -12.167126) to (9.4436483 8.1784416 12.167126) with tilt (-6.4735018e-14 1.4026129e-12 -2.74606e-06) triclinic box = (-9.4436483 -8.1784416 -12.167126) to (9.4436483 8.1784416 12.167126) with tilt (-6.4735018e-14 1.402965e-12 -2.74606e-06) triclinic box = (-9.4436483 -8.1784416 -12.167126) to (9.4436483 8.1784416 12.167126) with tilt (-6.4735018e-14 1.402965e-12 -2.7467495e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065054 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021119518 estimated relative force accuracy = 6.3600801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.17536872 -1.301363 12852.771 12852.834 15332.188 7.1191754e-09 -4.0504296e-09 0.0063855073 -30.010144 12684.699 12684.761 15131.693 7.0260799e-09 -3.9974632e-09 0.0063020057 Loop time of 9.81e-07 on 1 procs for 0 steps with 432 atoms 203.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.81e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4460186 -8.1784416 -12.167126) to (9.4460186 8.1784416 12.167126) with tilt (-6.4735018e-14 1.402965e-12 -2.7467495e-06) triclinic box = (-9.4460186 -8.1804945 -12.167126) to (9.4460186 8.1804945 12.167126) with tilt (-6.4735018e-14 1.402965e-12 -2.7467495e-06) triclinic box = (-9.4460186 -8.1804945 -12.17018) to (9.4460186 8.1804945 12.17018) with tilt (-6.4735018e-14 1.402965e-12 -2.7467495e-06) triclinic box = (-9.4460186 -8.1804945 -12.17018) to (9.4460186 8.1804945 12.17018) with tilt (-6.4751267e-14 1.402965e-12 -2.7467495e-06) triclinic box = (-9.4460186 -8.1804945 -12.17018) to (9.4460186 8.1804945 12.17018) with tilt (-6.4751267e-14 1.4033172e-12 -2.7467495e-06) triclinic box = (-9.4460186 -8.1804945 -12.17018) to (9.4460186 8.1804945 12.17018) with tilt (-6.4751267e-14 1.4033172e-12 -2.7474389e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063693 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021134681 estimated relative force accuracy = 6.3646464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.16439145 -1.3014711 12054.438 12054.498 14240.421 7.178152e-09 -3.1558478e-09 0.0062693208 -30.012637 11896.806 11896.865 14054.203 7.0842852e-09 -3.1145796e-09 0.0061873386 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.448389 -8.1804945 -12.17018) to (9.448389 8.1804945 12.17018) with tilt (-6.4751267e-14 1.4033172e-12 -2.7474389e-06) triclinic box = (-9.448389 -8.1825473 -12.17018) to (9.448389 8.1825473 12.17018) with tilt (-6.4751267e-14 1.4033172e-12 -2.7474389e-06) triclinic box = (-9.448389 -8.1825473 -12.173234) to (9.448389 8.1825473 12.173234) with tilt (-6.4751267e-14 1.4033172e-12 -2.7474389e-06) triclinic box = (-9.448389 -8.1825473 -12.173234) to (9.448389 8.1825473 12.173234) with tilt (-6.4767515e-14 1.4033172e-12 -2.7474389e-06) triclinic box = (-9.448389 -8.1825473 -12.173234) to (9.448389 8.1825473 12.173234) with tilt (-6.4767515e-14 1.4036693e-12 -2.7474389e-06) triclinic box = (-9.448389 -8.1825473 -12.173234) to (9.448389 8.1825473 12.173234) with tilt (-6.4767515e-14 1.4036693e-12 -2.7481283e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062333 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021149853 estimated relative force accuracy = 6.3692153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.15341239 -1.3015722 11257.049 11257.104 13149.986 7.2708953e-09 -2.665356e-09 0.0061659357 -30.014967 11109.844 11109.898 12978.028 7.1758158e-09 -2.6305018e-09 0.0060853054 Loop time of 1.312e-06 on 1 procs for 0 steps with 432 atoms 152.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4507594 -8.1825473 -12.173234) to (9.4507594 8.1825473 12.173234) with tilt (-6.4767515e-14 1.4036693e-12 -2.7481283e-06) triclinic box = (-9.4507594 -8.1846001 -12.173234) to (9.4507594 8.1846001 12.173234) with tilt (-6.4767515e-14 1.4036693e-12 -2.7481283e-06) triclinic box = (-9.4507594 -8.1846001 -12.176288) to (9.4507594 8.1846001 12.176288) with tilt (-6.4767515e-14 1.4036693e-12 -2.7481283e-06) triclinic box = (-9.4507594 -8.1846001 -12.176288) to (9.4507594 8.1846001 12.176288) with tilt (-6.4783764e-14 1.4036693e-12 -2.7481283e-06) triclinic box = (-9.4507594 -8.1846001 -12.176288) to (9.4507594 8.1846001 12.176288) with tilt (-6.4783764e-14 1.4040215e-12 -2.7481283e-06) triclinic box = (-9.4507594 -8.1846001 -12.176288) to (9.4507594 8.1846001 12.176288) with tilt (-6.4783764e-14 1.4040215e-12 -2.7488178e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060972 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021165033 estimated relative force accuracy = 6.3737867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.14243158 -1.3016659 10460.645 10460.697 12060.868 7.2424449e-09 -2.7615588e-09 0.0067100582 -30.017129 10323.854 10323.905 11903.151 7.1477374e-09 -2.7254466e-09 0.0066223126 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4531298 -8.1846001 -12.176288) to (9.4531298 8.1846001 12.176288) with tilt (-6.4783764e-14 1.4040215e-12 -2.7488178e-06) triclinic box = (-9.4531298 -8.1866529 -12.176288) to (9.4531298 8.1866529 12.176288) with tilt (-6.4783764e-14 1.4040215e-12 -2.7488178e-06) triclinic box = (-9.4531298 -8.1866529 -12.179342) to (9.4531298 8.1866529 12.179342) with tilt (-6.4783764e-14 1.4040215e-12 -2.7488178e-06) triclinic box = (-9.4531298 -8.1866529 -12.179342) to (9.4531298 8.1866529 12.179342) with tilt (-6.4800013e-14 1.4040215e-12 -2.7488178e-06) triclinic box = (-9.4531298 -8.1866529 -12.179342) to (9.4531298 8.1866529 12.179342) with tilt (-6.4800013e-14 1.4043736e-12 -2.7488178e-06) triclinic box = (-9.4531298 -8.1866529 -12.179342) to (9.4531298 8.1866529 12.179342) with tilt (-6.4800013e-14 1.4043736e-12 -2.7495072e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059611 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021180221 estimated relative force accuracy = 6.3783607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.13144898 -1.3017522 9665.2251 9665.2711 10973.116 7.2701357e-09 -2.6951504e-09 0.0065959811 -30.019119 9538.8355 9538.8809 10829.624 7.1750661e-09 -2.6599067e-09 0.0065097272 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4555002 -8.1866529 -12.179342) to (9.4555002 8.1866529 12.179342) with tilt (-6.4800013e-14 1.4043736e-12 -2.7495072e-06) triclinic box = (-9.4555002 -8.1887058 -12.179342) to (9.4555002 8.1887058 12.179342) with tilt (-6.4800013e-14 1.4043736e-12 -2.7495072e-06) triclinic box = (-9.4555002 -8.1887058 -12.182396) to (9.4555002 8.1887058 12.182396) with tilt (-6.4800013e-14 1.4043736e-12 -2.7495072e-06) triclinic box = (-9.4555002 -8.1887058 -12.182396) to (9.4555002 8.1887058 12.182396) with tilt (-6.4816262e-14 1.4043736e-12 -2.7495072e-06) triclinic box = (-9.4555002 -8.1887058 -12.182396) to (9.4555002 8.1887058 12.182396) with tilt (-6.4816262e-14 1.4047258e-12 -2.7495072e-06) triclinic box = (-9.4555002 -8.1887058 -12.182396) to (9.4555002 8.1887058 12.182396) with tilt (-6.4816262e-14 1.4047258e-12 -2.7501967e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705825 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021195418 estimated relative force accuracy = 6.3829372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.12046461 -1.3018314 8870.742 8870.7843 9886.7129 7.1967035e-09 -2.5345021e-09 0.0062073969 -30.020945 8754.7417 8754.7834 9757.427 7.1025941e-09 -2.5013591e-09 0.0061262244 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4578706 -8.1887058 -12.182396) to (9.4578706 8.1887058 12.182396) with tilt (-6.4816262e-14 1.4047258e-12 -2.7501967e-06) triclinic box = (-9.4578706 -8.1907586 -12.182396) to (9.4578706 8.1907586 12.182396) with tilt (-6.4816262e-14 1.4047258e-12 -2.7501967e-06) triclinic box = (-9.4578706 -8.1907586 -12.18545) to (9.4578706 8.1907586 12.18545) with tilt (-6.4816262e-14 1.4047258e-12 -2.7501967e-06) triclinic box = (-9.4578706 -8.1907586 -12.18545) to (9.4578706 8.1907586 12.18545) with tilt (-6.483251e-14 1.4047258e-12 -2.7501967e-06) triclinic box = (-9.4578706 -8.1907586 -12.18545) to (9.4578706 8.1907586 12.18545) with tilt (-6.483251e-14 1.4050779e-12 -2.7501967e-06) triclinic box = (-9.4578706 -8.1907586 -12.18545) to (9.4578706 8.1907586 12.18545) with tilt (-6.483251e-14 1.4050779e-12 -2.7508861e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705689 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021210624 estimated relative force accuracy = 6.3875163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.10947852 -1.3019033 8077.2331 8077.2738 8801.589 7.1793405e-09 -1.9728159e-09 0.0063615761 -30.022604 7971.6093 7971.6494 8686.493 7.0854582e-09 -1.9470179e-09 0.0062783874 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.460241 -8.1907586 -12.18545) to (9.460241 8.1907586 12.18545) with tilt (-6.483251e-14 1.4050779e-12 -2.7508861e-06) triclinic box = (-9.460241 -8.1928114 -12.18545) to (9.460241 8.1928114 12.18545) with tilt (-6.483251e-14 1.4050779e-12 -2.7508861e-06) triclinic box = (-9.460241 -8.1928114 -12.188504) to (9.460241 8.1928114 12.188504) with tilt (-6.483251e-14 1.4050779e-12 -2.7508861e-06) triclinic box = (-9.460241 -8.1928114 -12.188504) to (9.460241 8.1928114 12.188504) with tilt (-6.4848759e-14 1.4050779e-12 -2.7508861e-06) triclinic box = (-9.460241 -8.1928114 -12.188504) to (9.460241 8.1928114 12.188504) with tilt (-6.4848759e-14 1.4054301e-12 -2.7508861e-06) triclinic box = (-9.460241 -8.1928114 -12.188504) to (9.460241 8.1928114 12.188504) with tilt (-6.4848759e-14 1.4054301e-12 -2.7515756e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055529 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021225838 estimated relative force accuracy = 6.392098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.098490709 -1.3019679 7284.7014 7284.7365 7717.8382 7.1690469e-09 -1.8639216e-09 0.0063228418 -30.024093 7189.4413 7189.476 7616.9141 7.0752992e-09 -1.8395476e-09 0.0062401597 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4626114 -8.1928114 -12.188504) to (9.4626114 8.1928114 12.188504) with tilt (-6.4848759e-14 1.4054301e-12 -2.7515756e-06) triclinic box = (-9.4626114 -8.1948642 -12.188504) to (9.4626114 8.1948642 12.188504) with tilt (-6.4848759e-14 1.4054301e-12 -2.7515756e-06) triclinic box = (-9.4626114 -8.1948642 -12.191558) to (9.4626114 8.1948642 12.191558) with tilt (-6.4848759e-14 1.4054301e-12 -2.7515756e-06) triclinic box = (-9.4626114 -8.1948642 -12.191558) to (9.4626114 8.1948642 12.191558) with tilt (-6.4865008e-14 1.4054301e-12 -2.7515756e-06) triclinic box = (-9.4626114 -8.1948642 -12.191558) to (9.4626114 8.1948642 12.191558) with tilt (-6.4865008e-14 1.4057822e-12 -2.7515756e-06) triclinic box = (-9.4626114 -8.1948642 -12.191558) to (9.4626114 8.1948642 12.191558) with tilt (-6.4865008e-14 1.4057822e-12 -2.752265e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054169 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002124106 estimated relative force accuracy = 6.3966822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.087501026 -1.3020253 6493.1113 6493.1416 6635.4152 7.2388488e-09 -1.9988426e-09 0.0060839884 -30.025416 6408.2027 6408.2325 6548.6456 7.1441883e-09 -1.9727042e-09 0.0060044297 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4649818 -8.1948642 -12.191558) to (9.4649818 8.1948642 12.191558) with tilt (-6.4865008e-14 1.4057822e-12 -2.752265e-06) triclinic box = (-9.4649818 -8.196917 -12.191558) to (9.4649818 8.196917 12.191558) with tilt (-6.4865008e-14 1.4057822e-12 -2.752265e-06) triclinic box = (-9.4649818 -8.196917 -12.194612) to (9.4649818 8.196917 12.194612) with tilt (-6.4865008e-14 1.4057822e-12 -2.752265e-06) triclinic box = (-9.4649818 -8.196917 -12.194612) to (9.4649818 8.196917 12.194612) with tilt (-6.4881257e-14 1.4057822e-12 -2.752265e-06) triclinic box = (-9.4649818 -8.196917 -12.194612) to (9.4649818 8.196917 12.194612) with tilt (-6.4881257e-14 1.4061344e-12 -2.752265e-06) triclinic box = (-9.4649818 -8.196917 -12.194612) to (9.4649818 8.196917 12.194612) with tilt (-6.4881257e-14 1.4061344e-12 -2.7529545e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052808 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021256291 estimated relative force accuracy = 6.4012689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.076509832 -1.3020752 5702.508 5702.5358 5554.3038 7.1988556e-09 -2.2914596e-09 0.0064154133 -30.026567 5627.9378 5627.9653 5481.6716 7.1047181e-09 -2.2614948e-09 0.0063315207 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4673522 -8.196917 -12.194612) to (9.4673522 8.196917 12.194612) with tilt (-6.4881257e-14 1.4061344e-12 -2.7529545e-06) triclinic box = (-9.4673522 -8.1989699 -12.194612) to (9.4673522 8.1989699 12.194612) with tilt (-6.4881257e-14 1.4061344e-12 -2.7529545e-06) triclinic box = (-9.4673522 -8.1989699 -12.197666) to (9.4673522 8.1989699 12.197666) with tilt (-6.4881257e-14 1.4061344e-12 -2.7529545e-06) triclinic box = (-9.4673522 -8.1989699 -12.197666) to (9.4673522 8.1989699 12.197666) with tilt (-6.4897505e-14 1.4061344e-12 -2.7529545e-06) triclinic box = (-9.4673522 -8.1989699 -12.197666) to (9.4673522 8.1989699 12.197666) with tilt (-6.4897505e-14 1.4064865e-12 -2.7529545e-06) triclinic box = (-9.4673522 -8.1989699 -12.197666) to (9.4673522 8.1989699 12.197666) with tilt (-6.4897505e-14 1.4064865e-12 -2.7536439e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051448 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021271531 estimated relative force accuracy = 6.4058583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.065516772 -1.3021182 4912.8236 4912.8464 4474.5077 7.1536093e-09 -3.243476e-09 0.0063119489 -30.027559 4848.58 4848.6024 4415.9958 7.0600634e-09 -3.201062e-09 0.0062294092 Loop time of 9.01e-07 on 1 procs for 0 steps with 432 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4697226 -8.1989699 -12.197666) to (9.4697226 8.1989699 12.197666) with tilt (-6.4897505e-14 1.4064865e-12 -2.7536439e-06) triclinic box = (-9.4697226 -8.2010227 -12.197666) to (9.4697226 8.2010227 12.197666) with tilt (-6.4897505e-14 1.4064865e-12 -2.7536439e-06) triclinic box = (-9.4697226 -8.2010227 -12.20072) to (9.4697226 8.2010227 12.20072) with tilt (-6.4897505e-14 1.4064865e-12 -2.7536439e-06) triclinic box = (-9.4697226 -8.2010227 -12.20072) to (9.4697226 8.2010227 12.20072) with tilt (-6.4913754e-14 1.4064865e-12 -2.7536439e-06) triclinic box = (-9.4697226 -8.2010227 -12.20072) to (9.4697226 8.2010227 12.20072) with tilt (-6.4913754e-14 1.4068387e-12 -2.7536439e-06) triclinic box = (-9.4697226 -8.2010227 -12.20072) to (9.4697226 8.2010227 12.20072) with tilt (-6.4913754e-14 1.4068387e-12 -2.7543333e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050088 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021286779 estimated relative force accuracy = 6.4104501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.054521979 -1.3021536 4124.1182 4124.1385 3396.0478 7.086338e-09 -4.5693107e-09 0.0065677838 -30.028375 4070.1882 4070.2083 3351.6386 6.9936718e-09 -4.509559e-09 0.0064818987 Loop time of 7.92e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.472093 -8.2010227 -12.20072) to (9.472093 8.2010227 12.20072) with tilt (-6.4913754e-14 1.4068387e-12 -2.7543333e-06) triclinic box = (-9.472093 -8.2030755 -12.20072) to (9.472093 8.2030755 12.20072) with tilt (-6.4913754e-14 1.4068387e-12 -2.7543333e-06) triclinic box = (-9.472093 -8.2030755 -12.203774) to (9.472093 8.2030755 12.203774) with tilt (-6.4913754e-14 1.4068387e-12 -2.7543333e-06) triclinic box = (-9.472093 -8.2030755 -12.203774) to (9.472093 8.2030755 12.203774) with tilt (-6.4930003e-14 1.4068387e-12 -2.7543333e-06) triclinic box = (-9.472093 -8.2030755 -12.203774) to (9.472093 8.2030755 12.203774) with tilt (-6.4930003e-14 1.4071908e-12 -2.7543333e-06) triclinic box = (-9.472093 -8.2030755 -12.203774) to (9.472093 8.2030755 12.203774) with tilt (-6.4930003e-14 1.4071908e-12 -2.7550228e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048728 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021302035 estimated relative force accuracy = 6.4150446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.043525568 -1.3021819 3336.361 3336.377 2318.9024 6.9896619e-09 -5.6321041e-09 0.0062733332 -30.029029 3292.7323 3292.7481 2288.5787 6.8982599e-09 -5.5584546e-09 0.0061912985 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4744634 -8.2030755 -12.203774) to (9.4744634 8.2030755 12.203774) with tilt (-6.4930003e-14 1.4071908e-12 -2.7550228e-06) triclinic box = (-9.4744634 -8.2051283 -12.203774) to (9.4744634 8.2051283 12.203774) with tilt (-6.4930003e-14 1.4071908e-12 -2.7550228e-06) triclinic box = (-9.4744634 -8.2051283 -12.206828) to (9.4744634 8.2051283 12.206828) with tilt (-6.4930003e-14 1.4071908e-12 -2.7550228e-06) triclinic box = (-9.4744634 -8.2051283 -12.206828) to (9.4744634 8.2051283 12.206828) with tilt (-6.4946252e-14 1.4071908e-12 -2.7550228e-06) triclinic box = (-9.4744634 -8.2051283 -12.206828) to (9.4744634 8.2051283 12.206828) with tilt (-6.4946252e-14 1.407543e-12 -2.7550228e-06) triclinic box = (-9.4744634 -8.2051283 -12.206828) to (9.4744634 8.2051283 12.206828) with tilt (-6.4946252e-14 1.407543e-12 -2.7557122e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047368 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000213173 estimated relative force accuracy = 6.4196415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.03252741 -1.3022029 2549.5712 2549.5835 1243.0729 6.9892955e-09 -6.007176e-09 0.0058451369 -30.029512 2516.2312 2516.2433 1226.8176 6.8978984e-09 -5.9286218e-09 0.0057687016 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4768338 -8.2051283 -12.206828) to (9.4768338 8.2051283 12.206828) with tilt (-6.4946252e-14 1.407543e-12 -2.7557122e-06) triclinic box = (-9.4768338 -8.2071812 -12.206828) to (9.4768338 8.2071812 12.206828) with tilt (-6.4946252e-14 1.407543e-12 -2.7557122e-06) triclinic box = (-9.4768338 -8.2071812 -12.209882) to (9.4768338 8.2071812 12.209882) with tilt (-6.4946252e-14 1.407543e-12 -2.7557122e-06) triclinic box = (-9.4768338 -8.2071812 -12.209882) to (9.4768338 8.2071812 12.209882) with tilt (-6.49625e-14 1.407543e-12 -2.7557122e-06) triclinic box = (-9.4768338 -8.2071812 -12.209882) to (9.4768338 8.2071812 12.209882) with tilt (-6.49625e-14 1.4078951e-12 -2.7557122e-06) triclinic box = (-9.4768338 -8.2071812 -12.209882) to (9.4768338 8.2071812 12.209882) with tilt (-6.49625e-14 1.4078951e-12 -2.7564017e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046008 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021332573 estimated relative force accuracy = 6.4242411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.021527573 -1.3022166 1763.7099 1763.7171 168.54615 6.9855028e-09 -6.1071028e-09 0.0060869332 -30.029828 1740.6463 1740.6534 166.34211 6.8941553e-09 -6.0272419e-09 0.006007336 Loop time of 7.92e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4792042 -8.2071812 -12.209882) to (9.4792042 8.2071812 12.209882) with tilt (-6.49625e-14 1.4078951e-12 -2.7564017e-06) triclinic box = (-9.4792042 -8.209234 -12.209882) to (9.4792042 8.209234 12.209882) with tilt (-6.49625e-14 1.4078951e-12 -2.7564017e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.49625e-14 1.4078951e-12 -2.7564017e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.4978749e-14 1.4078951e-12 -2.7564017e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.4978749e-14 1.4082473e-12 -2.7564017e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.4978749e-14 1.4082473e-12 -2.7570911e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044648 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021347855 estimated relative force accuracy = 6.4288432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.010526038 -1.3022232 978.78359 978.78754 -904.67979 6.9654617e-09 -5.5138474e-09 0.0061556653 -30.029981 965.98429 965.9882 -892.84954 6.8743762e-09 -5.4417442e-09 0.0060751693 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4815746 -8.209234 -12.212936) to (9.4815746 8.209234 12.212936) with tilt (-6.4978749e-14 1.4082473e-12 -2.7570911e-06) triclinic box = (-9.4815746 -8.2112868 -12.212936) to (9.4815746 8.2112868 12.212936) with tilt (-6.4978749e-14 1.4082473e-12 -2.7570911e-06) triclinic box = (-9.4815746 -8.2112868 -12.21599) to (9.4815746 8.2112868 12.21599) with tilt (-6.4978749e-14 1.4082473e-12 -2.7570911e-06) triclinic box = (-9.4815746 -8.2112868 -12.21599) to (9.4815746 8.2112868 12.21599) with tilt (-6.4994998e-14 1.4082473e-12 -2.7570911e-06) triclinic box = (-9.4815746 -8.2112868 -12.21599) to (9.4815746 8.2112868 12.21599) with tilt (-6.4994998e-14 1.4085994e-12 -2.7570911e-06) triclinic box = (-9.4815746 -8.2112868 -12.21599) to (9.4815746 8.2112868 12.21599) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043289 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021363146 estimated relative force accuracy = 6.4334478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.00051952542 -1.3022224 194.83884 194.83937 -1976.5755 7.0052182e-09 -5.2785525e-09 0.0064912117 -30.029963 192.29098 192.2915 -1950.7283 6.9136128e-09 -5.2095263e-09 0.0064063279 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4839449 -8.2112868 -12.21599) to (9.4839449 8.2112868 12.21599) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4839449 -8.2133396 -12.21599) to (9.4839449 8.2133396 12.21599) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4839449 -8.2133396 -12.219044) to (9.4839449 8.2133396 12.219044) with tilt (-6.4994998e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4839449 -8.2133396 -12.219044) to (9.4839449 8.2133396 12.219044) with tilt (-6.5011247e-14 1.4085994e-12 -2.7577806e-06) triclinic box = (-9.4839449 -8.2133396 -12.219044) to (9.4839449 8.2133396 12.219044) with tilt (-6.5011247e-14 1.4089516e-12 -2.7577806e-06) triclinic box = (-9.4839449 -8.2133396 -12.219044) to (9.4839449 8.2133396 12.219044) with tilt (-6.5011247e-14 1.4089516e-12 -2.75847e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041929 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021378444 estimated relative force accuracy = 6.4380551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.011524124 -1.3022144 -588.17974 -588.18402 -3047.1775 7.1156495e-09 -4.600423e-09 0.0060502531 -30.029777 -580.48827 -580.49249 -3007.3303 7.0226e-09 -4.5402645e-09 0.0059711356 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4863153 -8.2133396 -12.219044) to (9.4863153 8.2133396 12.219044) with tilt (-6.5011247e-14 1.4089516e-12 -2.75847e-06) triclinic box = (-9.4863153 -8.2153924 -12.219044) to (9.4863153 8.2153924 12.219044) with tilt (-6.5011247e-14 1.4089516e-12 -2.75847e-06) triclinic box = (-9.4863153 -8.2153924 -12.222098) to (9.4863153 8.2153924 12.222098) with tilt (-6.5011247e-14 1.4089516e-12 -2.75847e-06) triclinic box = (-9.4863153 -8.2153924 -12.222098) to (9.4863153 8.2153924 12.222098) with tilt (-6.5027495e-14 1.4089516e-12 -2.75847e-06) triclinic box = (-9.4863153 -8.2153924 -12.222098) to (9.4863153 8.2153924 12.222098) with tilt (-6.5027495e-14 1.4093037e-12 -2.75847e-06) triclinic box = (-9.4863153 -8.2153924 -12.222098) to (9.4863153 8.2153924 12.222098) with tilt (-6.5027495e-14 1.4093037e-12 -2.7591595e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040569 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021393752 estimated relative force accuracy = 6.4426648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.022530433 -1.3021993 -1370.3 -1370.3077 -4116.495 7.112456e-09 -4.5429303e-09 0.0063157379 -30.02943 -1352.3809 -1352.3886 -4062.6647 7.0194483e-09 -4.4835236e-09 0.0062331487 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4886857 -8.2153924 -12.222098) to (9.4886857 8.2153924 12.222098) with tilt (-6.5027495e-14 1.4093037e-12 -2.7591595e-06) triclinic box = (-9.4886857 -8.2174453 -12.222098) to (9.4886857 8.2174453 12.222098) with tilt (-6.5027495e-14 1.4093037e-12 -2.7591595e-06) triclinic box = (-9.4886857 -8.2174453 -12.225152) to (9.4886857 8.2174453 12.225152) with tilt (-6.5027495e-14 1.4093037e-12 -2.7591595e-06) triclinic box = (-9.4886857 -8.2174453 -12.225152) to (9.4886857 8.2174453 12.225152) with tilt (-6.5043744e-14 1.4093037e-12 -2.7591595e-06) triclinic box = (-9.4886857 -8.2174453 -12.225152) to (9.4886857 8.2174453 12.225152) with tilt (-6.5043744e-14 1.4096559e-12 -2.7591595e-06) triclinic box = (-9.4886857 -8.2174453 -12.225152) to (9.4886857 8.2174453 12.225152) with tilt (-6.5043744e-14 1.4096559e-12 -2.7598489e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703921 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021409068 estimated relative force accuracy = 6.4472772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.033538258 -1.3021766 -2151.3968 -2151.408 -5184.4969 7.1252476e-09 -4.2673355e-09 0.0059420305 -30.028907 -2123.2636 -2123.2746 -5116.7006 7.0320726e-09 -4.2115327e-09 0.0058643281 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4910561 -8.2174453 -12.225152) to (9.4910561 8.2174453 12.225152) with tilt (-6.5043744e-14 1.4096559e-12 -2.7598489e-06) triclinic box = (-9.4910561 -8.2194981 -12.225152) to (9.4910561 8.2194981 12.225152) with tilt (-6.5043744e-14 1.4096559e-12 -2.7598489e-06) triclinic box = (-9.4910561 -8.2194981 -12.228206) to (9.4910561 8.2194981 12.228206) with tilt (-6.5043744e-14 1.4096559e-12 -2.7598489e-06) triclinic box = (-9.4910561 -8.2194981 -12.228206) to (9.4910561 8.2194981 12.228206) with tilt (-6.5059993e-14 1.4096559e-12 -2.7598489e-06) triclinic box = (-9.4910561 -8.2194981 -12.228206) to (9.4910561 8.2194981 12.228206) with tilt (-6.5059993e-14 1.410008e-12 -2.7598489e-06) triclinic box = (-9.4910561 -8.2194981 -12.228206) to (9.4910561 8.2194981 12.228206) with tilt (-6.5059993e-14 1.410008e-12 -2.7605384e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037851 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021424392 estimated relative force accuracy = 6.4518921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.044547911 -1.3021469 -2931.6005 -2931.6152 -6251.1803 7.0789831e-09 -4.0898465e-09 0.0058072069 -30.028221 -2893.2648 -2893.2793 -6169.4353 6.9864131e-09 -4.0363647e-09 0.0057312676 Loop time of 8.92e-07 on 1 procs for 0 steps with 432 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4934265 -8.2194981 -12.228206) to (9.4934265 8.2194981 12.228206) with tilt (-6.5059993e-14 1.410008e-12 -2.7605384e-06) triclinic box = (-9.4934265 -8.2215509 -12.228206) to (9.4934265 8.2215509 12.228206) with tilt (-6.5059993e-14 1.410008e-12 -2.7605384e-06) triclinic box = (-9.4934265 -8.2215509 -12.23126) to (9.4934265 8.2215509 12.23126) with tilt (-6.5059993e-14 1.410008e-12 -2.7605384e-06) triclinic box = (-9.4934265 -8.2215509 -12.23126) to (9.4934265 8.2215509 12.23126) with tilt (-6.5076242e-14 1.410008e-12 -2.7605384e-06) triclinic box = (-9.4934265 -8.2215509 -12.23126) to (9.4934265 8.2215509 12.23126) with tilt (-6.5076242e-14 1.4103602e-12 -2.7605384e-06) triclinic box = (-9.4934265 -8.2215509 -12.23126) to (9.4934265 8.2215509 12.23126) with tilt (-6.5076242e-14 1.4103602e-12 -2.7612278e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036491 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021439725 estimated relative force accuracy = 6.4565095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.055559168 -1.30211 -3710.895 -3710.9125 -7316.6292 6.9992353e-09 -3.7073551e-09 0.0058986105 -30.02737 -3662.3687 -3662.3858 -7220.9516 6.9077081e-09 -3.658875e-09 0.0058214759 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4957969 -8.2215509 -12.23126) to (9.4957969 8.2215509 12.23126) with tilt (-6.5076242e-14 1.4103602e-12 -2.7612278e-06) triclinic box = (-9.4957969 -8.2236037 -12.23126) to (9.4957969 8.2236037 12.23126) with tilt (-6.5076242e-14 1.4103602e-12 -2.7612278e-06) triclinic box = (-9.4957969 -8.2236037 -12.234314) to (9.4957969 8.2236037 12.234314) with tilt (-6.5076242e-14 1.4103602e-12 -2.7612278e-06) triclinic box = (-9.4957969 -8.2236037 -12.234314) to (9.4957969 8.2236037 12.234314) with tilt (-6.509249e-14 1.4103602e-12 -2.7612278e-06) triclinic box = (-9.4957969 -8.2236037 -12.234314) to (9.4957969 8.2236037 12.234314) with tilt (-6.509249e-14 1.4107123e-12 -2.7612278e-06) triclinic box = (-9.4957969 -8.2236037 -12.234314) to (9.4957969 8.2236037 12.234314) with tilt (-6.509249e-14 1.4107123e-12 -2.7619172e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035132 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021455066 estimated relative force accuracy = 6.4611295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.066571996 -1.3020658 -4489.2267 -4489.249 -8380.7479 6.9457701e-09 -3.175446e-09 0.0057798364 -30.026352 -4430.5222 -4430.5442 -8271.1551 6.8549421e-09 -3.1339215e-09 0.0057042551 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4981673 -8.2236037 -12.234314) to (9.4981673 8.2236037 12.234314) with tilt (-6.509249e-14 1.4107123e-12 -2.7619172e-06) triclinic box = (-9.4981673 -8.2256565 -12.234314) to (9.4981673 8.2256565 12.234314) with tilt (-6.509249e-14 1.4107123e-12 -2.7619172e-06) triclinic box = (-9.4981673 -8.2256565 -12.237368) to (9.4981673 8.2256565 12.237368) with tilt (-6.509249e-14 1.4107123e-12 -2.7619172e-06) triclinic box = (-9.4981673 -8.2256565 -12.237368) to (9.4981673 8.2256565 12.237368) with tilt (-6.5108739e-14 1.4107123e-12 -2.7619172e-06) triclinic box = (-9.4981673 -8.2256565 -12.237368) to (9.4981673 8.2256565 12.237368) with tilt (-6.5108739e-14 1.4110645e-12 -2.7619172e-06) triclinic box = (-9.4981673 -8.2256565 -12.237368) to (9.4981673 8.2256565 12.237368) with tilt (-6.5108739e-14 1.4110645e-12 -2.7626067e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033773 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021470416 estimated relative force accuracy = 6.4657521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.077586537 -1.3020142 -5266.606 -5266.6321 -9443.574 6.8037602e-09 -3.0262299e-09 0.0062778439 -30.025161 -5197.736 -5197.7617 -9320.0829 6.7147893e-09 -2.9866567e-09 0.0061957502 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5005377 -8.2256565 -12.237368) to (9.5005377 8.2256565 12.237368) with tilt (-6.5108739e-14 1.4110645e-12 -2.7626067e-06) triclinic box = (-9.5005377 -8.2277094 -12.237368) to (9.5005377 8.2277094 12.237368) with tilt (-6.5108739e-14 1.4110645e-12 -2.7626067e-06) triclinic box = (-9.5005377 -8.2277094 -12.240422) to (9.5005377 8.2277094 12.240422) with tilt (-6.5108739e-14 1.4110645e-12 -2.7626067e-06) triclinic box = (-9.5005377 -8.2277094 -12.240422) to (9.5005377 8.2277094 12.240422) with tilt (-6.5124988e-14 1.4110645e-12 -2.7626067e-06) triclinic box = (-9.5005377 -8.2277094 -12.240422) to (9.5005377 8.2277094 12.240422) with tilt (-6.5124988e-14 1.4114166e-12 -2.7626067e-06) triclinic box = (-9.5005377 -8.2277094 -12.240422) to (9.5005377 8.2277094 12.240422) with tilt (-6.5124988e-14 1.4114166e-12 -2.7632961e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032414 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021485775 estimated relative force accuracy = 6.4703773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.088602722 -1.3019555 -6043.0871 -6043.1185 -10505.13 6.7039559e-09 -2.5786039e-09 0.0060361053 -30.023808 -5964.0633 -5964.0942 -10367.757 6.6162901e-09 -2.5448842e-09 0.0059571728 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5029081 -8.2277094 -12.240422) to (9.5029081 8.2277094 12.240422) with tilt (-6.5124988e-14 1.4114166e-12 -2.7632961e-06) triclinic box = (-9.5029081 -8.2297622 -12.240422) to (9.5029081 8.2297622 12.240422) with tilt (-6.5124988e-14 1.4114166e-12 -2.7632961e-06) triclinic box = (-9.5029081 -8.2297622 -12.243476) to (9.5029081 8.2297622 12.243476) with tilt (-6.5124988e-14 1.4114166e-12 -2.7632961e-06) triclinic box = (-9.5029081 -8.2297622 -12.243476) to (9.5029081 8.2297622 12.243476) with tilt (-6.5141237e-14 1.4114166e-12 -2.7632961e-06) triclinic box = (-9.5029081 -8.2297622 -12.243476) to (9.5029081 8.2297622 12.243476) with tilt (-6.5141237e-14 1.4117688e-12 -2.7632961e-06) triclinic box = (-9.5029081 -8.2297622 -12.243476) to (9.5029081 8.2297622 12.243476) with tilt (-6.5141237e-14 1.4117688e-12 -2.7639856e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031055 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021501142 estimated relative force accuracy = 6.475005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.099620421 -1.3018897 -6818.6448 -6818.678 -11565.413 6.6563653e-09 -2.6493462e-09 0.0059440898 -30.022289 -6729.4792 -6729.512 -11414.175 6.5693218e-09 -2.6147014e-09 0.0058663605 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5052785 -8.2297622 -12.243476) to (9.5052785 8.2297622 12.243476) with tilt (-6.5141237e-14 1.4117688e-12 -2.7639856e-06) triclinic box = (-9.5052785 -8.231815 -12.243476) to (9.5052785 8.231815 12.243476) with tilt (-6.5141237e-14 1.4117688e-12 -2.7639856e-06) triclinic box = (-9.5052785 -8.231815 -12.24653) to (9.5052785 8.231815 12.24653) with tilt (-6.5141237e-14 1.4117688e-12 -2.7639856e-06) triclinic box = (-9.5052785 -8.231815 -12.24653) to (9.5052785 8.231815 12.24653) with tilt (-6.5157485e-14 1.4117688e-12 -2.7639856e-06) triclinic box = (-9.5052785 -8.231815 -12.24653) to (9.5052785 8.231815 12.24653) with tilt (-6.5157485e-14 1.4121209e-12 -2.7639856e-06) triclinic box = (-9.5052785 -8.231815 -12.24653) to (9.5052785 8.231815 12.24653) with tilt (-6.5157485e-14 1.4121209e-12 -2.764675e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029696 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021516517 estimated relative force accuracy = 6.4796352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.11063982 -1.3018164 -7593.2437 -7593.2806 -12624.384 6.5479164e-09 -2.0052215e-09 0.0057608071 -30.020599 -7493.9489 -7493.9853 -12459.299 6.462291e-09 -1.9789997e-09 0.0056854745 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5076489 -8.231815 -12.24653) to (9.5076489 8.231815 12.24653) with tilt (-6.5157485e-14 1.4121209e-12 -2.764675e-06) triclinic box = (-9.5076489 -8.2338678 -12.24653) to (9.5076489 8.2338678 12.24653) with tilt (-6.5157485e-14 1.4121209e-12 -2.764675e-06) triclinic box = (-9.5076489 -8.2338678 -12.249584) to (9.5076489 8.2338678 12.249584) with tilt (-6.5157485e-14 1.4121209e-12 -2.764675e-06) triclinic box = (-9.5076489 -8.2338678 -12.249584) to (9.5076489 8.2338678 12.249584) with tilt (-6.5173734e-14 1.4121209e-12 -2.764675e-06) triclinic box = (-9.5076489 -8.2338678 -12.249584) to (9.5076489 8.2338678 12.249584) with tilt (-6.5173734e-14 1.4124731e-12 -2.764675e-06) triclinic box = (-9.5076489 -8.2338678 -12.249584) to (9.5076489 8.2338678 12.249584) with tilt (-6.5173734e-14 1.4124731e-12 -2.7653645e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028337 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021531901 estimated relative force accuracy = 6.4842681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.12166078 -1.301736 -8366.9418 -8366.9826 -13682.099 6.4474199e-09 -1.9343505e-09 0.0060976206 -30.018745 -8257.5296 -8257.5698 -13503.182 6.3631088e-09 -1.9090555e-09 0.0060178837 Loop time of 7.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5100193 -8.2338678 -12.249584) to (9.5100193 8.2338678 12.249584) with tilt (-6.5173734e-14 1.4124731e-12 -2.7653645e-06) triclinic box = (-9.5100193 -8.2359207 -12.249584) to (9.5100193 8.2359207 12.249584) with tilt (-6.5173734e-14 1.4124731e-12 -2.7653645e-06) triclinic box = (-9.5100193 -8.2359207 -12.252638) to (9.5100193 8.2359207 12.252638) with tilt (-6.5173734e-14 1.4124731e-12 -2.7653645e-06) triclinic box = (-9.5100193 -8.2359207 -12.252638) to (9.5100193 8.2359207 12.252638) with tilt (-6.5189983e-14 1.4124731e-12 -2.7653645e-06) triclinic box = (-9.5100193 -8.2359207 -12.252638) to (9.5100193 8.2359207 12.252638) with tilt (-6.5189983e-14 1.4128252e-12 -2.7653645e-06) triclinic box = (-9.5100193 -8.2359207 -12.252638) to (9.5100193 8.2359207 12.252638) with tilt (-6.5189983e-14 1.4128252e-12 -2.7660539e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026979 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021547294 estimated relative force accuracy = 6.4889035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.1326834 -1.3016483 -9139.7142 -9139.7573 -14738.543 6.4573626e-09 -1.7071989e-09 0.0061632414 -30.016723 -9020.1966 -9020.2392 -14545.811 6.3729214e-09 -1.6848743e-09 0.0060826463 Loop time of 1.001e-06 on 1 procs for 0 steps with 432 atoms 199.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.001e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5123897 -8.2359207 -12.252638) to (9.5123897 8.2359207 12.252638) with tilt (-6.5189983e-14 1.4128252e-12 -2.7660539e-06) triclinic box = (-9.5123897 -8.2379735 -12.252638) to (9.5123897 8.2379735 12.252638) with tilt (-6.5189983e-14 1.4128252e-12 -2.7660539e-06) triclinic box = (-9.5123897 -8.2379735 -12.255692) to (9.5123897 8.2379735 12.255692) with tilt (-6.5189983e-14 1.4128252e-12 -2.7660539e-06) triclinic box = (-9.5123897 -8.2379735 -12.255692) to (9.5123897 8.2379735 12.255692) with tilt (-6.5206232e-14 1.4128252e-12 -2.7660539e-06) triclinic box = (-9.5123897 -8.2379735 -12.255692) to (9.5123897 8.2379735 12.255692) with tilt (-6.5206232e-14 1.4131774e-12 -2.7660539e-06) triclinic box = (-9.5123897 -8.2379735 -12.255692) to (9.5123897 8.2379735 12.255692) with tilt (-6.5206232e-14 1.4131774e-12 -2.7667434e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702562 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021562695 estimated relative force accuracy = 6.4935414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.14370749 -1.3015534 -9911.569 -9911.6168 -15793.701 6.4532384e-09 -1.2839216e-09 0.0058883837 -30.014534 -9781.958 -9782.0052 -15587.171 6.3688511e-09 -1.2671321e-09 0.0058113829 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5147601 -8.2379735 -12.255692) to (9.5147601 8.2379735 12.255692) with tilt (-6.5206232e-14 1.4131774e-12 -2.7667434e-06) triclinic box = (-9.5147601 -8.2400263 -12.255692) to (9.5147601 8.2400263 12.255692) with tilt (-6.5206232e-14 1.4131774e-12 -2.7667434e-06) triclinic box = (-9.5147601 -8.2400263 -12.258746) to (9.5147601 8.2400263 12.258746) with tilt (-6.5206232e-14 1.4131774e-12 -2.7667434e-06) triclinic box = (-9.5147601 -8.2400263 -12.258746) to (9.5147601 8.2400263 12.258746) with tilt (-6.522248e-14 1.4131774e-12 -2.7667434e-06) triclinic box = (-9.5147601 -8.2400263 -12.258746) to (9.5147601 8.2400263 12.258746) with tilt (-6.522248e-14 1.4135295e-12 -2.7667434e-06) triclinic box = (-9.5147601 -8.2400263 -12.258746) to (9.5147601 8.2400263 12.258746) with tilt (-6.522248e-14 1.4135295e-12 -2.7674328e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024262 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021578104 estimated relative force accuracy = 6.498182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.15473337 -1.3014512 -10682.494 -10682.548 -16847.591 6.6260607e-09 -6.2251867e-10 0.0057680462 -30.012179 -10542.802 -10542.855 -16627.279 6.5394135e-09 -6.1437816e-10 0.005692619 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5171305 -8.2400263 -12.258746) to (9.5171305 8.2400263 12.258746) with tilt (-6.522248e-14 1.4135295e-12 -2.7674328e-06) triclinic box = (-9.5171305 -8.2420791 -12.258746) to (9.5171305 8.2420791 12.258746) with tilt (-6.522248e-14 1.4135295e-12 -2.7674328e-06) triclinic box = (-9.5171305 -8.2420791 -12.2618) to (9.5171305 8.2420791 12.2618) with tilt (-6.522248e-14 1.4135295e-12 -2.7674328e-06) triclinic box = (-9.5171305 -8.2420791 -12.2618) to (9.5171305 8.2420791 12.2618) with tilt (-6.5238729e-14 1.4135295e-12 -2.7674328e-06) triclinic box = (-9.5171305 -8.2420791 -12.2618) to (9.5171305 8.2420791 12.2618) with tilt (-6.5238729e-14 1.4138817e-12 -2.7674328e-06) triclinic box = (-9.5171305 -8.2420791 -12.2618) to (9.5171305 8.2420791 12.2618) with tilt (-6.5238729e-14 1.4138817e-12 -2.7681222e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022903 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021593522 estimated relative force accuracy = 6.502825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.16576064 -1.3013418 -11452.495 -11452.551 -17900.227 6.7930721e-09 1.0534226e-09 0.0059407978 -30.009654 -11302.734 -11302.789 -17666.15 6.7042409e-09 1.0396473e-09 0.0058631116 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5195009 -8.2420791 -12.2618) to (9.5195009 8.2420791 12.2618) with tilt (-6.5238729e-14 1.4138817e-12 -2.7681222e-06) triclinic box = (-9.5195009 -8.2441319 -12.2618) to (9.5195009 8.2441319 12.2618) with tilt (-6.5238729e-14 1.4138817e-12 -2.7681222e-06) triclinic box = (-9.5195009 -8.2441319 -12.264854) to (9.5195009 8.2441319 12.264854) with tilt (-6.5238729e-14 1.4138817e-12 -2.7681222e-06) triclinic box = (-9.5195009 -8.2441319 -12.264854) to (9.5195009 8.2441319 12.264854) with tilt (-6.5254978e-14 1.4138817e-12 -2.7681222e-06) triclinic box = (-9.5195009 -8.2441319 -12.264854) to (9.5195009 8.2441319 12.264854) with tilt (-6.5254978e-14 1.4142338e-12 -2.7681222e-06) triclinic box = (-9.5195009 -8.2441319 -12.264854) to (9.5195009 8.2441319 12.264854) with tilt (-6.5254978e-14 1.4142338e-12 -2.7688117e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021545 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021608949 estimated relative force accuracy = 6.5074707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.17678962 -1.3012252 -12221.611 -12221.668 -18951.57 6.9129568e-09 2.6928601e-09 0.0058385229 -30.006967 -12061.792 -12061.848 -18703.745 6.8225579e-09 2.6576462e-09 0.0057621741 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5218712 -8.2441319 -12.264854) to (9.5218712 8.2441319 12.264854) with tilt (-6.5254978e-14 1.4142338e-12 -2.7688117e-06) triclinic box = (-9.5218712 -8.2461848 -12.264854) to (9.5218712 8.2461848 12.264854) with tilt (-6.5254978e-14 1.4142338e-12 -2.7688117e-06) triclinic box = (-9.5218712 -8.2461848 -12.267908) to (9.5218712 8.2461848 12.267908) with tilt (-6.5254978e-14 1.4142338e-12 -2.7688117e-06) triclinic box = (-9.5218712 -8.2461848 -12.267908) to (9.5218712 8.2461848 12.267908) with tilt (-6.5271227e-14 1.4142338e-12 -2.7688117e-06) triclinic box = (-9.5218712 -8.2461848 -12.267908) to (9.5218712 8.2461848 12.267908) with tilt (-6.5271227e-14 1.414586e-12 -2.7688117e-06) triclinic box = (-9.5218712 -8.2461848 -12.267908) to (9.5218712 8.2461848 12.267908) with tilt (-6.5271227e-14 1.414586e-12 -2.7695011e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020187 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021624384 estimated relative force accuracy = 6.5121189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.18782007 -1.3011015 -12989.801 -12989.864 -20001.697 7.0101537e-09 2.8376816e-09 0.0060253198 -30.004113 -12819.936 -12819.999 -19740.14 6.9184838e-09 2.800574e-09 0.0059465283 Loop time of 8.51e-07 on 1 procs for 0 steps with 432 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5242416 -8.2461848 -12.267908) to (9.5242416 8.2461848 12.267908) with tilt (-6.5271227e-14 1.414586e-12 -2.7695011e-06) triclinic box = (-9.5242416 -8.2482376 -12.267908) to (9.5242416 8.2482376 12.267908) with tilt (-6.5271227e-14 1.414586e-12 -2.7695011e-06) triclinic box = (-9.5242416 -8.2482376 -12.270962) to (9.5242416 8.2482376 12.270962) with tilt (-6.5271227e-14 1.414586e-12 -2.7695011e-06) triclinic box = (-9.5242416 -8.2482376 -12.270962) to (9.5242416 8.2482376 12.270962) with tilt (-6.5287475e-14 1.414586e-12 -2.7695011e-06) triclinic box = (-9.5242416 -8.2482376 -12.270962) to (9.5242416 8.2482376 12.270962) with tilt (-6.5287475e-14 1.4149381e-12 -2.7695011e-06) triclinic box = (-9.5242416 -8.2482376 -12.270962) to (9.5242416 8.2482376 12.270962) with tilt (-6.5287475e-14 1.4149381e-12 -2.7701906e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018829 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021639827 estimated relative force accuracy = 6.5167697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.19885214 -1.3009704 -13757.066 -13757.133 -21050.534 7.1813611e-09 2.8529846e-09 0.0060976463 -30.001089 -13577.168 -13577.235 -20775.262 7.0874524e-09 2.8156769e-09 0.006017909 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.526612 -8.2482376 -12.270962) to (9.526612 8.2482376 12.270962) with tilt (-6.5287475e-14 1.4149381e-12 -2.7701906e-06) triclinic box = (-9.526612 -8.2502904 -12.270962) to (9.526612 8.2502904 12.270962) with tilt (-6.5287475e-14 1.4149381e-12 -2.7701906e-06) triclinic box = (-9.526612 -8.2502904 -12.274016) to (9.526612 8.2502904 12.274016) with tilt (-6.5287475e-14 1.4149381e-12 -2.7701906e-06) triclinic box = (-9.526612 -8.2502904 -12.274016) to (9.526612 8.2502904 12.274016) with tilt (-6.5303724e-14 1.4149381e-12 -2.7701906e-06) triclinic box = (-9.526612 -8.2502904 -12.274016) to (9.526612 8.2502904 12.274016) with tilt (-6.5303724e-14 1.4152903e-12 -2.7701906e-06) triclinic box = (-9.526612 -8.2502904 -12.274016) to (9.526612 8.2502904 12.274016) with tilt (-6.5303724e-14 1.4152903e-12 -2.77088e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2701747 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021655279 estimated relative force accuracy = 6.5214231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.20988578 -1.300832 -14523.426 -14523.495 -22098.091 7.1372558e-09 3.114971e-09 0.0055535948 -29.997899 -14333.507 -14333.575 -21809.12 7.0439238e-09 3.0742374e-09 0.0054809719 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5289824 -8.2502904 -12.274016) to (9.5289824 8.2502904 12.274016) with tilt (-6.5303724e-14 1.4152903e-12 -2.77088e-06) triclinic box = (-9.5289824 -8.2523432 -12.274016) to (9.5289824 8.2523432 12.274016) with tilt (-6.5303724e-14 1.4152903e-12 -2.77088e-06) triclinic box = (-9.5289824 -8.2523432 -12.27707) to (9.5289824 8.2523432 12.27707) with tilt (-6.5303724e-14 1.4152903e-12 -2.77088e-06) triclinic box = (-9.5289824 -8.2523432 -12.27707) to (9.5289824 8.2523432 12.27707) with tilt (-6.5319973e-14 1.4152903e-12 -2.77088e-06) triclinic box = (-9.5289824 -8.2523432 -12.27707) to (9.5289824 8.2523432 12.27707) with tilt (-6.5319973e-14 1.4156424e-12 -2.77088e-06) triclinic box = (-9.5289824 -8.2523432 -12.27707) to (9.5289824 8.2523432 12.27707) with tilt (-6.5319973e-14 1.4156424e-12 -2.7715695e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016113 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002167074 estimated relative force accuracy = 6.526079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 985 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0.2209209 -1.3006865 -15288.88 -15288.953 -23144.436 7.0944764e-09 2.4890827e-09 0.0057644912 -29.994543 -15088.951 -15089.024 -22841.783 7.0017039e-09 2.4565337e-09 0.0056891105 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 346.37431778991481224 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.4792042 -8.2523432 -12.27707) to (9.4792042 8.2523432 12.27707) with tilt (-6.5319973e-14 1.4156424e-12 -2.7715695e-06) triclinic box = (-9.4792042 -8.209234 -12.27707) to (9.4792042 8.209234 12.27707) with tilt (-6.5319973e-14 1.4156424e-12 -2.7715695e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.5319973e-14 1.4156424e-12 -2.7715695e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.4978749e-14 1.4156424e-12 -2.7715695e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.4978749e-14 1.4082473e-12 -2.7715695e-06) triclinic box = (-9.4792042 -8.209234 -12.212936) to (9.4792042 8.209234 12.212936) with tilt (-6.4978749e-14 1.4082473e-12 -2.7570911e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044648 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021347855 estimated relative force accuracy = 6.4288432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 985 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 985 0 -1.3022232 978.78359 978.78754 -904.67979 7.0671146e-09 2.9403922e-09 0.0061556617 -30.029981 965.98429 965.9882 -892.84954 6.9746999e-09 2.9019414e-09 0.0060751658 990 0 -1.3022266 -0.0056749766 -0.0075810871 0.74091758 5.7194896e-10 1.2909551e-09 0.0029941687 -30.030058 -0.0056007664 -0.0074819512 0.73122879 5.6446973e-10 1.2740737e-09 0.0029550147 Loop time of 0.0562169 on 1 procs for 5 steps with 432 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 = -30.0299809522957 -30.0300583963434 -30.0300583963434 Force two-norm initial, final = 181.00416 0.0010696387 Force max component initial, final = 107.11056 0.00083200217 Final line search alpha, max atom move = 0.060095997 5e-05 Iterations, force evaluations = 5 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027879 | 0.027879 | 0.027879 | 0.0 | 49.59 Bond | 0.0062434 | 0.0062434 | 0.0062434 | 0.0 | 11.11 Kspace | 0.00896 | 0.00896 | 0.00896 | 0.0 | 15.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018208 | 0.00018208 | 0.00018208 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Other | | 0.01293 | | | 23.01 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043639 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021361133 estimated relative force accuracy = 6.4328417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 990 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 990 0.020314535 -1.3022266 -0.0017899624 -0.0037159167 -0.0021195523 5.8140774e-10 1.2236905e-09 0.0029338566 -30.030058 -0.0017665556 -0.0036673247 -0.0020918355 5.7380482e-10 1.2076886e-09 0.0028954913 1000 0.019672174 -1.3022268 5.3212313 5.3205724 -55.547144 6.6925859e-10 2.5530575e-10 0.0030492158 -30.030064 5.2516469 5.2509967 -54.820769 6.6050687e-10 2.5196719e-10 0.003009342 1033 0.00059798342 -1.3022302 163.5391 163.53798 -1706.3393 6.5410293e-10 -3.3327277e-09 0.005430078 -30.030141 161.40054 161.39944 -1684.026 6.455494e-10 -3.2891465e-09 0.0053590704 Loop time of 0.191432 on 1 procs for 43 steps with 432 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 = -30.030058333155 -30.0301406330024 -30.0301411087904 Force two-norm initial, final = 7.9417653 0.22618058 Force max component initial, final = 0.46846432 0.013789825 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12581 | 0.12581 | 0.12581 | 0.0 | 65.72 Bond | 0.024823 | 0.024823 | 0.024823 | 0.0 | 12.97 Kspace | 0.039469 | 0.039469 | 0.039469 | 0.0 | 20.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082121 | 0.00082121 | 0.00082121 | 0.0 | 0.43 Output | 3.0508e-05 | 3.0508e-05 | 3.0508e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004773 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-9.4342342 -8.2113456 -12.211342) to (9.4342342 8.2113456 12.211342) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4342342 -8.1702888 -12.211342) to (9.4342342 8.1702888 12.211342) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4342342 -8.1702888 -12.150285) to (9.4342342 8.1702888 12.150285) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4342342 -8.1702888 -12.150285) to (9.4342342 8.1702888 12.150285) with tilt (-3.9214726e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4342342 -8.1702888 -12.150285) to (9.4342342 8.1702888 12.150285) with tilt (-3.9214726e-15 1.4283255e-12 -2.7168665e-06) triclinic box = (-9.4342342 -8.1702888 -12.150285) to (9.4342342 8.1702888 12.150285) with tilt (-3.9214726e-15 1.4283255e-12 -2.7032822e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070849 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021056968 estimated relative force accuracy = 6.3412434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.22023469 -1.3009653 15998.799 15998.879 19999.876 7.1672259e-10 -3.8352818e-09 0.0061529113 -30.000972 15789.587 15789.666 19738.343 7.073502e-10 -3.7851289e-09 0.0060724513 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4366046 -8.1702888 -12.150285) to (9.4366046 8.1702888 12.150285) with tilt (-3.9214726e-15 1.4283255e-12 -2.7032822e-06) triclinic box = (-9.4366046 -8.1723417 -12.150285) to (9.4366046 8.1723417 12.150285) with tilt (-3.9214726e-15 1.4283255e-12 -2.7032822e-06) triclinic box = (-9.4366046 -8.1723417 -12.153338) to (9.4366046 8.1723417 12.153338) with tilt (-3.9214726e-15 1.4283255e-12 -2.7032822e-06) triclinic box = (-9.4366046 -8.1723417 -12.153338) to (9.4366046 8.1723417 12.153338) with tilt (-3.9224579e-15 1.4283255e-12 -2.7032822e-06) triclinic box = (-9.4366046 -8.1723417 -12.153338) to (9.4366046 8.1723417 12.153338) with tilt (-3.9224579e-15 1.4286844e-12 -2.7032822e-06) triclinic box = (-9.4366046 -8.1723417 -12.153338) to (9.4366046 8.1723417 12.153338) with tilt (-3.9224579e-15 1.4286844e-12 -2.7039614e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069488 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021072096 estimated relative force accuracy = 6.345799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.20928035 -1.3009911 15228.759 15228.835 18902.802 7.6614686e-10 -3.8830157e-09 0.0060950986 -30.001568 15029.617 15029.692 18655.615 7.5612816e-10 -3.8322385e-09 0.0060153946 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.438975 -8.1723417 -12.153338) to (9.438975 8.1723417 12.153338) with tilt (-3.9224579e-15 1.4286844e-12 -2.7039614e-06) triclinic box = (-9.438975 -8.1743945 -12.153338) to (9.438975 8.1743945 12.153338) with tilt (-3.9224579e-15 1.4286844e-12 -2.7039614e-06) triclinic box = (-9.438975 -8.1743945 -12.156391) to (9.438975 8.1743945 12.156391) with tilt (-3.9224579e-15 1.4286844e-12 -2.7039614e-06) triclinic box = (-9.438975 -8.1743945 -12.156391) to (9.438975 8.1743945 12.156391) with tilt (-3.9234432e-15 1.4286844e-12 -2.7039614e-06) triclinic box = (-9.438975 -8.1743945 -12.156391) to (9.438975 8.1743945 12.156391) with tilt (-3.9234432e-15 1.4290433e-12 -2.7039614e-06) triclinic box = (-9.438975 -8.1743945 -12.156391) to (9.438975 8.1743945 12.156391) with tilt (-3.9234432e-15 1.4290433e-12 -2.7046406e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068127 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021087232 estimated relative force accuracy = 6.3503573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.19831305 -1.3011219 14427.139 14427.211 17806.033 8.6335215e-10 -3.754348e-09 0.0059550984 -30.004584 14238.48 14238.55 17573.188 8.5206232e-10 -3.7052534e-09 0.0058772251 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4413454 -8.1743945 -12.156391) to (9.4413454 8.1743945 12.156391) with tilt (-3.9234432e-15 1.4290433e-12 -2.7046406e-06) triclinic box = (-9.4413454 -8.1764473 -12.156391) to (9.4413454 8.1764473 12.156391) with tilt (-3.9234432e-15 1.4290433e-12 -2.7046406e-06) triclinic box = (-9.4413454 -8.1764473 -12.159444) to (9.4413454 8.1764473 12.159444) with tilt (-3.9234432e-15 1.4290433e-12 -2.7046406e-06) triclinic box = (-9.4413454 -8.1764473 -12.159444) to (9.4413454 8.1764473 12.159444) with tilt (-3.9244285e-15 1.4290433e-12 -2.7046406e-06) triclinic box = (-9.4413454 -8.1764473 -12.159444) to (9.4413454 8.1764473 12.159444) with tilt (-3.9244285e-15 1.4294022e-12 -2.7046406e-06) triclinic box = (-9.4413454 -8.1764473 -12.159444) to (9.4413454 8.1764473 12.159444) with tilt (-3.9244285e-15 1.4294022e-12 -2.7053198e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066766 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021102377 estimated relative force accuracy = 6.354918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.18734393 -1.3012451 13626.49 13626.558 16710.672 9.5805696e-10 -4.2065881e-09 0.0056501386 -30.007426 13448.3 13448.367 16492.151 9.455287e-10 -4.1515797e-09 0.0055762532 Loop time of 1.182e-06 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4437158 -8.1764473 -12.159444) to (9.4437158 8.1764473 12.159444) with tilt (-3.9244285e-15 1.4294022e-12 -2.7053198e-06) triclinic box = (-9.4437158 -8.1785002 -12.159444) to (9.4437158 8.1785002 12.159444) with tilt (-3.9244285e-15 1.4294022e-12 -2.7053198e-06) triclinic box = (-9.4437158 -8.1785002 -12.162497) to (9.4437158 8.1785002 12.162497) with tilt (-3.9244285e-15 1.4294022e-12 -2.7053198e-06) triclinic box = (-9.4437158 -8.1785002 -12.162497) to (9.4437158 8.1785002 12.162497) with tilt (-3.9254138e-15 1.4294022e-12 -2.7053198e-06) triclinic box = (-9.4437158 -8.1785002 -12.162497) to (9.4437158 8.1785002 12.162497) with tilt (-3.9254138e-15 1.429761e-12 -2.7053198e-06) triclinic box = (-9.4437158 -8.1785002 -12.162497) to (9.4437158 8.1785002 12.162497) with tilt (-3.9254138e-15 1.429761e-12 -2.7059991e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065405 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002111753 estimated relative force accuracy = 6.3594813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.1763731 -1.3013614 12826.818 12826.881 15616.604 1.0502881e-09 -4.5887777e-09 0.0059147144 -30.010108 12659.085 12659.148 15412.39 1.0365538e-09 -4.5287714e-09 0.0058373693 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4460862 -8.1785002 -12.162497) to (9.4460862 8.1785002 12.162497) with tilt (-3.9254138e-15 1.429761e-12 -2.7059991e-06) triclinic box = (-9.4460862 -8.180553 -12.162497) to (9.4460862 8.180553 12.162497) with tilt (-3.9254138e-15 1.429761e-12 -2.7059991e-06) triclinic box = (-9.4460862 -8.180553 -12.165549) to (9.4460862 8.180553 12.165549) with tilt (-3.9254138e-15 1.429761e-12 -2.7059991e-06) triclinic box = (-9.4460862 -8.180553 -12.165549) to (9.4460862 8.180553 12.165549) with tilt (-3.926399e-15 1.429761e-12 -2.7059991e-06) triclinic box = (-9.4460862 -8.180553 -12.165549) to (9.4460862 8.180553 12.165549) with tilt (-3.926399e-15 1.4301199e-12 -2.7059991e-06) triclinic box = (-9.4460862 -8.180553 -12.165549) to (9.4460862 8.180553 12.165549) with tilt (-3.926399e-15 1.4301199e-12 -2.7066783e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064044 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021132691 estimated relative force accuracy = 6.3640472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.16540026 -1.3014701 12028.147 12028.207 14523.913 1.2706848e-09 -4.6389788e-09 0.0055383809 -30.012614 11870.859 11870.917 14333.988 1.2540684e-09 -4.5783162e-09 0.005465957 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4484566 -8.180553 -12.165549) to (9.4484566 8.180553 12.165549) with tilt (-3.926399e-15 1.4301199e-12 -2.7066783e-06) triclinic box = (-9.4484566 -8.1826058 -12.165549) to (9.4484566 8.1826058 12.165549) with tilt (-3.926399e-15 1.4301199e-12 -2.7066783e-06) triclinic box = (-9.4484566 -8.1826058 -12.168602) to (9.4484566 8.1826058 12.168602) with tilt (-3.926399e-15 1.4301199e-12 -2.7066783e-06) triclinic box = (-9.4484566 -8.1826058 -12.168602) to (9.4484566 8.1826058 12.168602) with tilt (-3.9273843e-15 1.4301199e-12 -2.7066783e-06) triclinic box = (-9.4484566 -8.1826058 -12.168602) to (9.4484566 8.1826058 12.168602) with tilt (-3.9273843e-15 1.4304788e-12 -2.7066783e-06) triclinic box = (-9.4484566 -8.1826058 -12.168602) to (9.4484566 8.1826058 12.168602) with tilt (-3.9273843e-15 1.4304788e-12 -2.7073575e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062683 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021147861 estimated relative force accuracy = 6.3686156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.1544258 -1.3015718 11230.422 11230.477 13432.573 1.3987693e-09 -4.3487795e-09 0.0056636841 -30.014958 11083.565 11083.619 13256.918 1.380478e-09 -4.2919117e-09 0.0055896217 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4508271 -8.1826058 -12.168602) to (9.4508271 8.1826058 12.168602) with tilt (-3.9273843e-15 1.4304788e-12 -2.7073575e-06) triclinic box = (-9.4508271 -8.1846587 -12.168602) to (9.4508271 8.1846587 12.168602) with tilt (-3.9273843e-15 1.4304788e-12 -2.7073575e-06) triclinic box = (-9.4508271 -8.1846587 -12.171655) to (9.4508271 8.1846587 12.171655) with tilt (-3.9273843e-15 1.4304788e-12 -2.7073575e-06) triclinic box = (-9.4508271 -8.1846587 -12.171655) to (9.4508271 8.1846587 12.171655) with tilt (-3.9283696e-15 1.4304788e-12 -2.7073575e-06) triclinic box = (-9.4508271 -8.1846587 -12.171655) to (9.4508271 8.1846587 12.171655) with tilt (-3.9283696e-15 1.4308377e-12 -2.7073575e-06) triclinic box = (-9.4508271 -8.1846587 -12.171655) to (9.4508271 8.1846587 12.171655) with tilt (-3.9283696e-15 1.4308377e-12 -2.7080367e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061322 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002116304 estimated relative force accuracy = 6.3731866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.14344951 -1.301666 10433.678 10433.73 12342.588 1.5474128e-09 -4.0708867e-09 0.0055632822 -30.017132 10297.239 10297.291 12181.187 1.5271777e-09 -4.0176528e-09 0.0054905327 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4531975 -8.1846587 -12.171655) to (9.4531975 8.1846587 12.171655) with tilt (-3.9283696e-15 1.4308377e-12 -2.7080367e-06) triclinic box = (-9.4531975 -8.1867115 -12.171655) to (9.4531975 8.1867115 12.171655) with tilt (-3.9283696e-15 1.4308377e-12 -2.7080367e-06) triclinic box = (-9.4531975 -8.1867115 -12.174708) to (9.4531975 8.1867115 12.174708) with tilt (-3.9283696e-15 1.4308377e-12 -2.7080367e-06) triclinic box = (-9.4531975 -8.1867115 -12.174708) to (9.4531975 8.1867115 12.174708) with tilt (-3.9293549e-15 1.4308377e-12 -2.7080367e-06) triclinic box = (-9.4531975 -8.1867115 -12.174708) to (9.4531975 8.1867115 12.174708) with tilt (-3.9293549e-15 1.4311965e-12 -2.7080367e-06) triclinic box = (-9.4531975 -8.1867115 -12.174708) to (9.4531975 8.1867115 12.174708) with tilt (-3.9293549e-15 1.4311965e-12 -2.7087159e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059961 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021178227 estimated relative force accuracy = 6.3777601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.1324714 -1.301753 9637.9248 9637.9707 11253.918 1.8200632e-09 -3.7645355e-09 0.0055370364 -30.019137 9511.8922 9511.9376 11106.754 1.7962627e-09 -3.7153076e-09 0.00546463 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4555679 -8.1867115 -12.174708) to (9.4555679 8.1867115 12.174708) with tilt (-3.9293549e-15 1.4311965e-12 -2.7087159e-06) triclinic box = (-9.4555679 -8.1887644 -12.174708) to (9.4555679 8.1887644 12.174708) with tilt (-3.9293549e-15 1.4311965e-12 -2.7087159e-06) triclinic box = (-9.4555679 -8.1887644 -12.177761) to (9.4555679 8.1887644 12.177761) with tilt (-3.9293549e-15 1.4311965e-12 -2.7087159e-06) triclinic box = (-9.4555679 -8.1887644 -12.177761) to (9.4555679 8.1887644 12.177761) with tilt (-3.9303402e-15 1.4311965e-12 -2.7087159e-06) triclinic box = (-9.4555679 -8.1887644 -12.177761) to (9.4555679 8.1887644 12.177761) with tilt (-3.9303402e-15 1.4315554e-12 -2.7087159e-06) triclinic box = (-9.4555679 -8.1887644 -12.177761) to (9.4555679 8.1887644 12.177761) with tilt (-3.9303402e-15 1.4315554e-12 -2.7093951e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058601 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021193422 estimated relative force accuracy = 6.3823362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.12149148 -1.3018328 8843.0954 8843.1369 10166.591 2.0360417e-09 -4.0209613e-09 0.0054857648 -30.020978 8727.4566 8727.4975 10033.645 2.0094169e-09 -3.9683803e-09 0.005414029 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4579383 -8.1887644 -12.177761) to (9.4579383 8.1887644 12.177761) with tilt (-3.9303402e-15 1.4315554e-12 -2.7093951e-06) triclinic box = (-9.4579383 -8.1908172 -12.177761) to (9.4579383 8.1908172 12.177761) with tilt (-3.9303402e-15 1.4315554e-12 -2.7093951e-06) triclinic box = (-9.4579383 -8.1908172 -12.180814) to (9.4579383 8.1908172 12.180814) with tilt (-3.9303402e-15 1.4315554e-12 -2.7093951e-06) triclinic box = (-9.4579383 -8.1908172 -12.180814) to (9.4579383 8.1908172 12.180814) with tilt (-3.9313255e-15 1.4315554e-12 -2.7093951e-06) triclinic box = (-9.4579383 -8.1908172 -12.180814) to (9.4579383 8.1908172 12.180814) with tilt (-3.9313255e-15 1.4319143e-12 -2.7093951e-06) triclinic box = (-9.4579383 -8.1908172 -12.180814) to (9.4579383 8.1908172 12.180814) with tilt (-3.9313255e-15 1.4319143e-12 -2.7100744e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705724 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021208626 estimated relative force accuracy = 6.3869148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.11050992 -1.3019052 8049.263 8049.3039 9080.6374 2.2587823e-09 -4.523493e-09 0.0053278493 -30.022647 7944.0049 7944.0453 8961.8923 2.2292448e-09 -4.4643405e-09 0.0052581784 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4603087 -8.1908172 -12.180814) to (9.4603087 8.1908172 12.180814) with tilt (-3.9313255e-15 1.4319143e-12 -2.7100744e-06) triclinic box = (-9.4603087 -8.19287 -12.180814) to (9.4603087 8.19287 12.180814) with tilt (-3.9313255e-15 1.4319143e-12 -2.7100744e-06) triclinic box = (-9.4603087 -8.19287 -12.183866) to (9.4603087 8.19287 12.183866) with tilt (-3.9313255e-15 1.4319143e-12 -2.7100744e-06) triclinic box = (-9.4603087 -8.19287 -12.183866) to (9.4603087 8.19287 12.183866) with tilt (-3.9323108e-15 1.4319143e-12 -2.7100744e-06) triclinic box = (-9.4603087 -8.19287 -12.183866) to (9.4603087 8.19287 12.183866) with tilt (-3.9323108e-15 1.4322732e-12 -2.7100744e-06) triclinic box = (-9.4603087 -8.19287 -12.183866) to (9.4603087 8.19287 12.183866) with tilt (-3.9323108e-15 1.4322732e-12 -2.7107536e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2705588 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021223839 estimated relative force accuracy = 6.391496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.099526525 -1.3019704 7256.3873 7256.423 7995.9669 2.4620753e-09 -5.0614207e-09 0.005361656 -30.02415 7161.4974 7161.5327 7891.4058 2.4298794e-09 -4.9952339e-09 0.005291543 Loop time of 5.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4626791 -8.19287 -12.183866) to (9.4626791 8.19287 12.183866) with tilt (-3.9323108e-15 1.4322732e-12 -2.7107536e-06) triclinic box = (-9.4626791 -8.1949229 -12.183866) to (9.4626791 8.1949229 12.183866) with tilt (-3.9323108e-15 1.4322732e-12 -2.7107536e-06) triclinic box = (-9.4626791 -8.1949229 -12.186919) to (9.4626791 8.1949229 12.186919) with tilt (-3.9323108e-15 1.4322732e-12 -2.7107536e-06) triclinic box = (-9.4626791 -8.1949229 -12.186919) to (9.4626791 8.1949229 12.186919) with tilt (-3.9332961e-15 1.4322732e-12 -2.7107536e-06) triclinic box = (-9.4626791 -8.1949229 -12.186919) to (9.4626791 8.1949229 12.186919) with tilt (-3.9332961e-15 1.432632e-12 -2.7107536e-06) triclinic box = (-9.4626791 -8.1949229 -12.186919) to (9.4626791 8.1949229 12.186919) with tilt (-3.9332961e-15 1.432632e-12 -2.7114328e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054519 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002123906 estimated relative force accuracy = 6.3960797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.088541354 -1.3020284 6464.4555 6464.4883 6912.6327 2.4968514e-09 -5.5239461e-09 0.0058579614 -30.025489 6379.9216 6379.9539 6822.238 2.4642007e-09 -5.451711e-09 0.0057813584 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4650495 -8.1949229 -12.186919) to (9.4650495 8.1949229 12.186919) with tilt (-3.9332961e-15 1.432632e-12 -2.7114328e-06) triclinic box = (-9.4650495 -8.1969757 -12.186919) to (9.4650495 8.1969757 12.186919) with tilt (-3.9332961e-15 1.432632e-12 -2.7114328e-06) triclinic box = (-9.4650495 -8.1969757 -12.189972) to (9.4650495 8.1969757 12.189972) with tilt (-3.9332961e-15 1.432632e-12 -2.7114328e-06) triclinic box = (-9.4650495 -8.1969757 -12.189972) to (9.4650495 8.1969757 12.189972) with tilt (-3.9342814e-15 1.432632e-12 -2.7114328e-06) triclinic box = (-9.4650495 -8.1969757 -12.189972) to (9.4650495 8.1969757 12.189972) with tilt (-3.9342814e-15 1.4329909e-12 -2.7114328e-06) triclinic box = (-9.4650495 -8.1969757 -12.189972) to (9.4650495 8.1969757 12.189972) with tilt (-3.9342814e-15 1.4329909e-12 -2.712112e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053159 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021254289 estimated relative force accuracy = 6.400666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.077554483 -1.3020788 5673.5308 5673.559 5830.6736 2.4868773e-09 -5.7606749e-09 0.0054554976 -30.02665 5599.3396 5599.3674 5754.4275 2.4543571e-09 -5.6853441e-09 0.0053841575 Loop time of 5.31e-07 on 1 procs for 0 steps with 432 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 | | 5.31e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4674199 -8.1969757 -12.189972) to (9.4674199 8.1969757 12.189972) with tilt (-3.9342814e-15 1.4329909e-12 -2.712112e-06) triclinic box = (-9.4674199 -8.1990285 -12.189972) to (9.4674199 8.1990285 12.189972) with tilt (-3.9342814e-15 1.4329909e-12 -2.712112e-06) triclinic box = (-9.4674199 -8.1990285 -12.193025) to (9.4674199 8.1990285 12.193025) with tilt (-3.9342814e-15 1.4329909e-12 -2.712112e-06) triclinic box = (-9.4674199 -8.1990285 -12.193025) to (9.4674199 8.1990285 12.193025) with tilt (-3.9352667e-15 1.4329909e-12 -2.712112e-06) triclinic box = (-9.4674199 -8.1990285 -12.193025) to (9.4674199 8.1990285 12.193025) with tilt (-3.9352667e-15 1.4333498e-12 -2.712112e-06) triclinic box = (-9.4674199 -8.1990285 -12.193025) to (9.4674199 8.1990285 12.193025) with tilt (-3.9352667e-15 1.4333498e-12 -2.7127912e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051799 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021269527 estimated relative force accuracy = 6.4052549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.066565881 -1.3021224 4883.5112 4883.5352 4749.9904 2.561365e-09 -6.0665445e-09 0.0053590591 -30.027657 4819.6508 4819.6745 4687.8761 2.5278707e-09 -5.9872139e-09 0.0052889801 Loop time of 5.71e-07 on 1 procs for 0 steps with 432 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 | | 5.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4697903 -8.1990285 -12.193025) to (9.4697903 8.1990285 12.193025) with tilt (-3.9352667e-15 1.4333498e-12 -2.7127912e-06) triclinic box = (-9.4697903 -8.2010814 -12.193025) to (9.4697903 8.2010814 12.193025) with tilt (-3.9352667e-15 1.4333498e-12 -2.7127912e-06) triclinic box = (-9.4697903 -8.2010814 -12.196078) to (9.4697903 8.2010814 12.196078) with tilt (-3.9352667e-15 1.4333498e-12 -2.7127912e-06) triclinic box = (-9.4697903 -8.2010814 -12.196078) to (9.4697903 8.2010814 12.196078) with tilt (-3.936252e-15 1.4333498e-12 -2.7127912e-06) triclinic box = (-9.4697903 -8.2010814 -12.196078) to (9.4697903 8.2010814 12.196078) with tilt (-3.936252e-15 1.4337087e-12 -2.7127912e-06) triclinic box = (-9.4697903 -8.2010814 -12.196078) to (9.4697903 8.2010814 12.196078) with tilt (-3.936252e-15 1.4337087e-12 -2.7134704e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050439 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021284773 estimated relative force accuracy = 6.4098463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.055575479 -1.3021585 4094.4709 4094.4897 3670.6357 2.7021852e-09 -6.0811863e-09 0.0054362585 -30.028488 4040.9286 4040.9472 3622.6358 2.6668494e-09 -6.0016642e-09 0.00536517 Loop time of 5.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4721607 -8.2010814 -12.196078) to (9.4721607 8.2010814 12.196078) with tilt (-3.936252e-15 1.4337087e-12 -2.7134704e-06) triclinic box = (-9.4721607 -8.2031342 -12.196078) to (9.4721607 8.2031342 12.196078) with tilt (-3.936252e-15 1.4337087e-12 -2.7134704e-06) triclinic box = (-9.4721607 -8.2031342 -12.199131) to (9.4721607 8.2031342 12.199131) with tilt (-3.936252e-15 1.4337087e-12 -2.7134704e-06) triclinic box = (-9.4721607 -8.2031342 -12.199131) to (9.4721607 8.2031342 12.199131) with tilt (-3.9372373e-15 1.4337087e-12 -2.7134704e-06) triclinic box = (-9.4721607 -8.2031342 -12.199131) to (9.4721607 8.2031342 12.199131) with tilt (-3.9372373e-15 1.4340676e-12 -2.7134704e-06) triclinic box = (-9.4721607 -8.2031342 -12.199131) to (9.4721607 8.2031342 12.199131) with tilt (-3.9372373e-15 1.4340676e-12 -2.7141497e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049079 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021300028 estimated relative force accuracy = 6.4144403e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.044583452 -1.3021874 3306.3791 3306.3947 2592.6137 2.951529e-09 -6.003467e-09 0.005562281 -30.029155 3263.1425 3263.1578 2558.7108 2.9129326e-09 -5.9249613e-09 0.0054895445 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4745312 -8.2031342 -12.199131) to (9.4745312 8.2031342 12.199131) with tilt (-3.9372373e-15 1.4340676e-12 -2.7141497e-06) triclinic box = (-9.4745312 -8.205187 -12.199131) to (9.4745312 8.205187 12.199131) with tilt (-3.9372373e-15 1.4340676e-12 -2.7141497e-06) triclinic box = (-9.4745312 -8.205187 -12.202183) to (9.4745312 8.205187 12.202183) with tilt (-3.9372373e-15 1.4340676e-12 -2.7141497e-06) triclinic box = (-9.4745312 -8.205187 -12.202183) to (9.4745312 8.205187 12.202183) with tilt (-3.9382226e-15 1.4340676e-12 -2.7141497e-06) triclinic box = (-9.4745312 -8.205187 -12.202183) to (9.4745312 8.205187 12.202183) with tilt (-3.9382226e-15 1.4344264e-12 -2.7141497e-06) triclinic box = (-9.4745312 -8.205187 -12.202183) to (9.4745312 8.205187 12.202183) with tilt (-3.9382226e-15 1.4344264e-12 -2.7148289e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047719 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021315292 estimated relative force accuracy = 6.4190368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.033589581 -1.3022089 2519.2636 2519.2751 1515.9254 3.0074384e-09 -5.8469822e-09 0.0052950895 -30.02965 2486.3199 2486.3312 1496.1021 2.968111e-09 -5.7705228e-09 0.0052258471 Loop time of 5.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4769016 -8.205187 -12.202183) to (9.4769016 8.205187 12.202183) with tilt (-3.9382226e-15 1.4344264e-12 -2.7148289e-06) triclinic box = (-9.4769016 -8.2072399 -12.202183) to (9.4769016 8.2072399 12.202183) with tilt (-3.9382226e-15 1.4344264e-12 -2.7148289e-06) triclinic box = (-9.4769016 -8.2072399 -12.205236) to (9.4769016 8.2072399 12.205236) with tilt (-3.9382226e-15 1.4344264e-12 -2.7148289e-06) triclinic box = (-9.4769016 -8.2072399 -12.205236) to (9.4769016 8.2072399 12.205236) with tilt (-3.9392079e-15 1.4344264e-12 -2.7148289e-06) triclinic box = (-9.4769016 -8.2072399 -12.205236) to (9.4769016 8.2072399 12.205236) with tilt (-3.9392079e-15 1.4347853e-12 -2.7148289e-06) triclinic box = (-9.4769016 -8.2072399 -12.205236) to (9.4769016 8.2072399 12.205236) with tilt (-3.9392079e-15 1.4347853e-12 -2.7155081e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046359 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021330564 estimated relative force accuracy = 6.4236359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.022594132 -1.3022232 1733.0727 1733.0801 440.51306 3.064657e-09 -5.2239401e-09 0.0053233432 -30.029981 1710.4098 1710.4171 434.75259 3.0245813e-09 -5.1556281e-09 0.0052537312 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.479272 -8.2072399 -12.205236) to (9.479272 8.2072399 12.205236) with tilt (-3.9392079e-15 1.4347853e-12 -2.7155081e-06) triclinic box = (-9.479272 -8.2092927 -12.205236) to (9.479272 8.2092927 12.205236) with tilt (-3.9392079e-15 1.4347853e-12 -2.7155081e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9392079e-15 1.4347853e-12 -2.7155081e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4347853e-12 -2.7155081e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4351442e-12 -2.7155081e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4351442e-12 -2.7161873e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044999 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021345844 estimated relative force accuracy = 6.4282375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.011596896 -1.3022304 947.80804 947.81101 -633.56811 3.1459346e-09 -5.3802592e-09 0.0050325723 -30.030146 935.41381 935.41674 -625.28311 3.104796e-09 -5.3099029e-09 0.0049667627 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4816424 -8.2092927 -12.208289) to (9.4816424 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4351442e-12 -2.7161873e-06) triclinic box = (-9.4816424 -8.2113456 -12.208289) to (9.4816424 8.2113456 12.208289) with tilt (-3.9401932e-15 1.4351442e-12 -2.7161873e-06) triclinic box = (-9.4816424 -8.2113456 -12.211342) to (9.4816424 8.2113456 12.211342) with tilt (-3.9401932e-15 1.4351442e-12 -2.7161873e-06) triclinic box = (-9.4816424 -8.2113456 -12.211342) to (9.4816424 8.2113456 12.211342) with tilt (-3.9411785e-15 1.4351442e-12 -2.7161873e-06) triclinic box = (-9.4816424 -8.2113456 -12.211342) to (9.4816424 8.2113456 12.211342) with tilt (-3.9411785e-15 1.4355031e-12 -2.7161873e-06) triclinic box = (-9.4816424 -8.2113456 -12.211342) to (9.4816424 8.2113456 12.211342) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043639 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021361133 estimated relative force accuracy = 6.4328417e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.00059798342 -1.3022302 163.5391 163.53798 -1706.3393 3.2142059e-09 -5.5816484e-09 0.0054300863 -30.030141 161.40054 161.39944 -1684.026 3.1721746e-09 -5.5086587e-09 0.0053590785 Loop time of 9.92e-07 on 1 procs for 0 steps with 432 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4840128 -8.2113456 -12.211342) to (9.4840128 8.2113456 12.211342) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4840128 -8.2133984 -12.211342) to (9.4840128 8.2133984 12.211342) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4840128 -8.2133984 -12.214395) to (9.4840128 8.2133984 12.214395) with tilt (-3.9411785e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4840128 -8.2133984 -12.214395) to (9.4840128 8.2133984 12.214395) with tilt (-3.9421638e-15 1.4355031e-12 -2.7168665e-06) triclinic box = (-9.4840128 -8.2133984 -12.214395) to (9.4840128 8.2133984 12.214395) with tilt (-3.9421638e-15 1.4358619e-12 -2.7168665e-06) triclinic box = (-9.4840128 -8.2133984 -12.214395) to (9.4840128 8.2133984 12.214395) with tilt (-3.9421638e-15 1.4358619e-12 -2.7175457e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2704228 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002137643 estimated relative force accuracy = 6.4374484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.010443654 -1.3022227 -619.80667 -619.80936 -2777.8176 3.2848759e-09 -5.0612294e-09 0.0051123567 -30.029968 -611.70162 -611.70428 -2741.4928 3.2419204e-09 -4.995045e-09 0.0050455037 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4863832 -8.2133984 -12.214395) to (9.4863832 8.2133984 12.214395) with tilt (-3.9421638e-15 1.4358619e-12 -2.7175457e-06) triclinic box = (-9.4863832 -8.2154512 -12.214395) to (9.4863832 8.2154512 12.214395) with tilt (-3.9421638e-15 1.4358619e-12 -2.7175457e-06) triclinic box = (-9.4863832 -8.2154512 -12.217448) to (9.4863832 8.2154512 12.217448) with tilt (-3.9421638e-15 1.4358619e-12 -2.7175457e-06) triclinic box = (-9.4863832 -8.2154512 -12.217448) to (9.4863832 8.2154512 12.217448) with tilt (-3.9431491e-15 1.4358619e-12 -2.7175457e-06) triclinic box = (-9.4863832 -8.2154512 -12.217448) to (9.4863832 8.2154512 12.217448) with tilt (-3.9431491e-15 1.4362208e-12 -2.7175457e-06) triclinic box = (-9.4863832 -8.2154512 -12.217448) to (9.4863832 8.2154512 12.217448) with tilt (-3.9431491e-15 1.4362208e-12 -2.718225e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2704092 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021391736 estimated relative force accuracy = 6.4420578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.02144566 -1.3022082 -1402.2603 -1402.266 -3847.977 3.4716314e-09 -4.3253132e-09 0.0053951921 -30.029635 -1383.9233 -1383.9289 -3797.658 3.4262338e-09 -4.2687522e-09 0.0053246406 Loop time of 1.173e-06 on 1 procs for 0 steps with 432 atoms 170.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.173e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4887536 -8.2154512 -12.217448) to (9.4887536 8.2154512 12.217448) with tilt (-3.9431491e-15 1.4362208e-12 -2.718225e-06) triclinic box = (-9.4887536 -8.2175041 -12.217448) to (9.4887536 8.2175041 12.217448) with tilt (-3.9431491e-15 1.4362208e-12 -2.718225e-06) triclinic box = (-9.4887536 -8.2175041 -12.2205) to (9.4887536 8.2175041 12.2205) with tilt (-3.9431491e-15 1.4362208e-12 -2.718225e-06) triclinic box = (-9.4887536 -8.2175041 -12.2205) to (9.4887536 8.2175041 12.2205) with tilt (-3.9441344e-15 1.4362208e-12 -2.718225e-06) triclinic box = (-9.4887536 -8.2175041 -12.2205) to (9.4887536 8.2175041 12.2205) with tilt (-3.9441344e-15 1.4365797e-12 -2.718225e-06) triclinic box = (-9.4887536 -8.2175041 -12.2205) to (9.4887536 8.2175041 12.2205) with tilt (-3.9441344e-15 1.4365797e-12 -2.7189042e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039561 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002140705 estimated relative force accuracy = 6.4466696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.03244931 -1.302186 -2183.6793 -2183.6908 -4916.8325 3.5708952e-09 -4.1457345e-09 0.0050990222 -30.029124 -2155.1239 -2155.1352 -4852.5364 3.5241995e-09 -4.0915219e-09 0.0050323436 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.491124 -8.2175041 -12.2205) to (9.491124 8.2175041 12.2205) with tilt (-3.9441344e-15 1.4365797e-12 -2.7189042e-06) triclinic box = (-9.491124 -8.2195569 -12.2205) to (9.491124 8.2195569 12.2205) with tilt (-3.9441344e-15 1.4365797e-12 -2.7189042e-06) triclinic box = (-9.491124 -8.2195569 -12.223553) to (9.491124 8.2195569 12.223553) with tilt (-3.9441344e-15 1.4365797e-12 -2.7189042e-06) triclinic box = (-9.491124 -8.2195569 -12.223553) to (9.491124 8.2195569 12.223553) with tilt (-3.9451196e-15 1.4365797e-12 -2.7189042e-06) triclinic box = (-9.491124 -8.2195569 -12.223553) to (9.491124 8.2195569 12.223553) with tilt (-3.9451196e-15 1.4369386e-12 -2.7189042e-06) triclinic box = (-9.491124 -8.2195569 -12.223553) to (9.491124 8.2195569 12.223553) with tilt (-3.9451196e-15 1.4369386e-12 -2.7195834e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27038201 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021422373 estimated relative force accuracy = 6.4512841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.043454679 -1.302157 -2964.216 -2964.2318 -5984.4274 3.7150714e-09 -4.2278184e-09 0.0056412317 -30.028454 -2925.4538 -2925.4693 -5906.1706 3.6664904e-09 -4.1725324e-09 0.0055674628 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4934944 -8.2195569 -12.223553) to (9.4934944 8.2195569 12.223553) with tilt (-3.9451196e-15 1.4369386e-12 -2.7195834e-06) triclinic box = (-9.4934944 -8.2216097 -12.223553) to (9.4934944 8.2216097 12.223553) with tilt (-3.9451196e-15 1.4369386e-12 -2.7195834e-06) triclinic box = (-9.4934944 -8.2216097 -12.226606) to (9.4934944 8.2216097 12.226606) with tilt (-3.9451196e-15 1.4369386e-12 -2.7195834e-06) triclinic box = (-9.4934944 -8.2216097 -12.226606) to (9.4934944 8.2216097 12.226606) with tilt (-3.9461049e-15 1.4369386e-12 -2.7195834e-06) triclinic box = (-9.4934944 -8.2216097 -12.226606) to (9.4934944 8.2216097 12.226606) with tilt (-3.9461049e-15 1.4372974e-12 -2.7195834e-06) triclinic box = (-9.4934944 -8.2216097 -12.226606) to (9.4934944 8.2216097 12.226606) with tilt (-3.9461049e-15 1.4372974e-12 -2.7202626e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036842 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021437705 estimated relative force accuracy = 6.4559011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.054461752 -1.3021205 -3743.8237 -3743.8432 -7050.6583 3.9409951e-09 -4.8495961e-09 0.0052272526 -30.027611 -3694.8667 -3694.886 -6958.4587 3.8894597e-09 -4.7861792e-09 0.0051588972 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4958649 -8.2216097 -12.226606) to (9.4958649 8.2216097 12.226606) with tilt (-3.9461049e-15 1.4372974e-12 -2.7202626e-06) triclinic box = (-9.4958649 -8.2236626 -12.226606) to (9.4958649 8.2236626 12.226606) with tilt (-3.9461049e-15 1.4372974e-12 -2.7202626e-06) triclinic box = (-9.4958649 -8.2236626 -12.229659) to (9.4958649 8.2236626 12.229659) with tilt (-3.9461049e-15 1.4372974e-12 -2.7202626e-06) triclinic box = (-9.4958649 -8.2236626 -12.229659) to (9.4958649 8.2236626 12.229659) with tilt (-3.9470902e-15 1.4372974e-12 -2.7202626e-06) triclinic box = (-9.4958649 -8.2236626 -12.229659) to (9.4958649 8.2236626 12.229659) with tilt (-3.9470902e-15 1.4376563e-12 -2.7202626e-06) triclinic box = (-9.4958649 -8.2236626 -12.229659) to (9.4958649 8.2236626 12.229659) with tilt (-3.9470902e-15 1.4376563e-12 -2.7209418e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035483 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021453044 estimated relative force accuracy = 6.4605206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.065470337 -1.302077 -4522.4907 -4522.5141 -8115.6654 4.1377326e-09 -5.915867e-09 0.0056839617 -30.026609 -4463.3513 -4463.3744 -8009.539 4.0836246e-09 -5.8385068e-09 0.005609634 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4982353 -8.2236626 -12.229659) to (9.4982353 8.2236626 12.229659) with tilt (-3.9470902e-15 1.4376563e-12 -2.7209418e-06) triclinic box = (-9.4982353 -8.2257154 -12.229659) to (9.4982353 8.2257154 12.229659) with tilt (-3.9470902e-15 1.4376563e-12 -2.7209418e-06) triclinic box = (-9.4982353 -8.2257154 -12.232712) to (9.4982353 8.2257154 12.232712) with tilt (-3.9470902e-15 1.4376563e-12 -2.7209418e-06) triclinic box = (-9.4982353 -8.2257154 -12.232712) to (9.4982353 8.2257154 12.232712) with tilt (-3.9480755e-15 1.4376563e-12 -2.7209418e-06) triclinic box = (-9.4982353 -8.2257154 -12.232712) to (9.4982353 8.2257154 12.232712) with tilt (-3.9480755e-15 1.4380152e-12 -2.7209418e-06) triclinic box = (-9.4982353 -8.2257154 -12.232712) to (9.4982353 8.2257154 12.232712) with tilt (-3.9480755e-15 1.4380152e-12 -2.721621e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034124 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021468393 estimated relative force accuracy = 6.4651427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.076480754 -1.3020259 -5300.1921 -5300.2182 -9179.3487 4.3411377e-09 -6.461934e-09 0.0051525083 -30.025432 -5230.8829 -5230.9087 -9059.3128 4.2843698e-09 -6.377433e-09 0.0050851303 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5006057 -8.2257154 -12.232712) to (9.5006057 8.2257154 12.232712) with tilt (-3.9480755e-15 1.4380152e-12 -2.721621e-06) triclinic box = (-9.5006057 -8.2277682 -12.232712) to (9.5006057 8.2277682 12.232712) with tilt (-3.9480755e-15 1.4380152e-12 -2.721621e-06) triclinic box = (-9.5006057 -8.2277682 -12.235765) to (9.5006057 8.2277682 12.235765) with tilt (-3.9480755e-15 1.4380152e-12 -2.721621e-06) triclinic box = (-9.5006057 -8.2277682 -12.235765) to (9.5006057 8.2277682 12.235765) with tilt (-3.9490608e-15 1.4380152e-12 -2.721621e-06) triclinic box = (-9.5006057 -8.2277682 -12.235765) to (9.5006057 8.2277682 12.235765) with tilt (-3.9490608e-15 1.4383741e-12 -2.721621e-06) triclinic box = (-9.5006057 -8.2277682 -12.235765) to (9.5006057 8.2277682 12.235765) with tilt (-3.9490608e-15 1.4383741e-12 -2.7223003e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032765 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002148375 estimated relative force accuracy = 6.4697674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.087492689 -1.3019678 -6077.0002 -6077.0308 -10241.747 4.4223136e-09 -6.5670469e-09 0.0054811226 -30.024092 -5997.5329 -5997.5631 -10107.818 4.3644841e-09 -6.4811714e-09 0.0054094474 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5029761 -8.2277682 -12.235765) to (9.5029761 8.2277682 12.235765) with tilt (-3.9490608e-15 1.4383741e-12 -2.7223003e-06) triclinic box = (-9.5029761 -8.2298211 -12.235765) to (9.5029761 8.2298211 12.235765) with tilt (-3.9490608e-15 1.4383741e-12 -2.7223003e-06) triclinic box = (-9.5029761 -8.2298211 -12.238817) to (9.5029761 8.2298211 12.238817) with tilt (-3.9490608e-15 1.4383741e-12 -2.7223003e-06) triclinic box = (-9.5029761 -8.2298211 -12.238817) to (9.5029761 8.2298211 12.238817) with tilt (-3.9500461e-15 1.4383741e-12 -2.7223003e-06) triclinic box = (-9.5029761 -8.2298211 -12.238817) to (9.5029761 8.2298211 12.238817) with tilt (-3.9500461e-15 1.4387329e-12 -2.7223003e-06) triclinic box = (-9.5029761 -8.2298211 -12.238817) to (9.5029761 8.2298211 12.238817) with tilt (-3.9500461e-15 1.4387329e-12 -2.7229795e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031406 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021499115 estimated relative force accuracy = 6.4743946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.098506336 -1.3019024 -6852.8731 -6852.9072 -11302.843 4.4379263e-09 -6.0710664e-09 0.0048754795 -30.022583 -6763.2599 -6763.2936 -11155.038 4.3798927e-09 -5.9916766e-09 0.0048117241 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5053465 -8.2298211 -12.238817) to (9.5053465 8.2298211 12.238817) with tilt (-3.9500461e-15 1.4387329e-12 -2.7229795e-06) triclinic box = (-9.5053465 -8.2318739 -12.238817) to (9.5053465 8.2318739 12.238817) with tilt (-3.9500461e-15 1.4387329e-12 -2.7229795e-06) triclinic box = (-9.5053465 -8.2318739 -12.24187) to (9.5053465 8.2318739 12.24187) with tilt (-3.9500461e-15 1.4387329e-12 -2.7229795e-06) triclinic box = (-9.5053465 -8.2318739 -12.24187) to (9.5053465 8.2318739 12.24187) with tilt (-3.9510314e-15 1.4387329e-12 -2.7229795e-06) triclinic box = (-9.5053465 -8.2318739 -12.24187) to (9.5053465 8.2318739 12.24187) with tilt (-3.9510314e-15 1.4390918e-12 -2.7229795e-06) triclinic box = (-9.5053465 -8.2318739 -12.24187) to (9.5053465 8.2318739 12.24187) with tilt (-3.9510314e-15 1.4390918e-12 -2.7236587e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030047 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021514489 estimated relative force accuracy = 6.4790244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.10952151 -1.3018298 -7627.8006 -7627.8369 -12362.707 4.5314728e-09 -6.1631516e-09 0.005062904 -30.020909 -7528.0539 -7528.0897 -12201.043 4.4722159e-09 -6.0825578e-09 0.0049966977 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5077169 -8.2318739 -12.24187) to (9.5077169 8.2318739 12.24187) with tilt (-3.9510314e-15 1.4390918e-12 -2.7236587e-06) triclinic box = (-9.5077169 -8.2339268 -12.24187) to (9.5077169 8.2339268 12.24187) with tilt (-3.9510314e-15 1.4390918e-12 -2.7236587e-06) triclinic box = (-9.5077169 -8.2339268 -12.244923) to (9.5077169 8.2339268 12.244923) with tilt (-3.9510314e-15 1.4390918e-12 -2.7236587e-06) triclinic box = (-9.5077169 -8.2339268 -12.244923) to (9.5077169 8.2339268 12.244923) with tilt (-3.9520167e-15 1.4390918e-12 -2.7236587e-06) triclinic box = (-9.5077169 -8.2339268 -12.244923) to (9.5077169 8.2339268 12.244923) with tilt (-3.9520167e-15 1.4394507e-12 -2.7236587e-06) triclinic box = (-9.5077169 -8.2339268 -12.244923) to (9.5077169 8.2339268 12.244923) with tilt (-3.9520167e-15 1.4394507e-12 -2.7243379e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028688 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021529871 estimated relative force accuracy = 6.4836568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.12053843 -1.3017499 -8401.8222 -8401.8633 -13421.246 4.6217892e-09 -6.0808807e-09 0.0052360199 -30.019067 -8291.9538 -8291.9944 -13245.74 4.5613513e-09 -6.0013627e-09 0.0051675498 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5100873 -8.2339268 -12.244923) to (9.5100873 8.2339268 12.244923) with tilt (-3.9520167e-15 1.4394507e-12 -2.7243379e-06) triclinic box = (-9.5100873 -8.2359796 -12.244923) to (9.5100873 8.2359796 12.244923) with tilt (-3.9520167e-15 1.4394507e-12 -2.7243379e-06) triclinic box = (-9.5100873 -8.2359796 -12.247976) to (9.5100873 8.2359796 12.247976) with tilt (-3.9520167e-15 1.4394507e-12 -2.7243379e-06) triclinic box = (-9.5100873 -8.2359796 -12.247976) to (9.5100873 8.2359796 12.247976) with tilt (-3.953002e-15 1.4394507e-12 -2.7243379e-06) triclinic box = (-9.5100873 -8.2359796 -12.247976) to (9.5100873 8.2359796 12.247976) with tilt (-3.953002e-15 1.4398096e-12 -2.7243379e-06) triclinic box = (-9.5100873 -8.2359796 -12.247976) to (9.5100873 8.2359796 12.247976) with tilt (-3.953002e-15 1.4398096e-12 -2.7250171e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702733 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021545262 estimated relative force accuracy = 6.4882917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.13155691 -1.3016628 -9174.9142 -9174.9578 -14478.501 4.687592e-09 -5.6223877e-09 0.0051612569 -30.017056 -9054.9363 -9054.9793 -14289.17 4.6262936e-09 -5.5488652e-09 0.0050937646 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5124577 -8.2359796 -12.247976) to (9.5124577 8.2359796 12.247976) with tilt (-3.953002e-15 1.4398096e-12 -2.7250171e-06) triclinic box = (-9.5124577 -8.2380324 -12.247976) to (9.5124577 8.2380324 12.247976) with tilt (-3.953002e-15 1.4398096e-12 -2.7250171e-06) triclinic box = (-9.5124577 -8.2380324 -12.251029) to (9.5124577 8.2380324 12.251029) with tilt (-3.953002e-15 1.4398096e-12 -2.7250171e-06) triclinic box = (-9.5124577 -8.2380324 -12.251029) to (9.5124577 8.2380324 12.251029) with tilt (-3.9539873e-15 1.4398096e-12 -2.7250171e-06) triclinic box = (-9.5124577 -8.2380324 -12.251029) to (9.5124577 8.2380324 12.251029) with tilt (-3.9539873e-15 1.4401684e-12 -2.7250171e-06) triclinic box = (-9.5124577 -8.2380324 -12.251029) to (9.5124577 8.2380324 12.251029) with tilt (-3.9539873e-15 1.4401684e-12 -2.7256963e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025971 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021560662 estimated relative force accuracy = 6.4929292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.14257697 -1.3015684 -9947.0803 -9947.1299 -15534.52 4.8432769e-09 -5.3943197e-09 0.0050964378 -30.014882 -9817.0049 -9817.0539 -15331.379 4.7799427e-09 -5.3237796e-09 0.0050297931 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5148281 -8.2380324 -12.251029) to (9.5148281 8.2380324 12.251029) with tilt (-3.9539873e-15 1.4401684e-12 -2.7256963e-06) triclinic box = (-9.5148281 -8.2400853 -12.251029) to (9.5148281 8.2400853 12.251029) with tilt (-3.9539873e-15 1.4401684e-12 -2.7256963e-06) triclinic box = (-9.5148281 -8.2400853 -12.254082) to (9.5148281 8.2400853 12.254082) with tilt (-3.9539873e-15 1.4401684e-12 -2.7256963e-06) triclinic box = (-9.5148281 -8.2400853 -12.254082) to (9.5148281 8.2400853 12.254082) with tilt (-3.9549726e-15 1.4401684e-12 -2.7256963e-06) triclinic box = (-9.5148281 -8.2400853 -12.254082) to (9.5148281 8.2400853 12.254082) with tilt (-3.9549726e-15 1.4405273e-12 -2.7256963e-06) triclinic box = (-9.5148281 -8.2400853 -12.254082) to (9.5148281 8.2400853 12.254082) with tilt (-3.9549726e-15 1.4405273e-12 -2.7263756e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024613 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002157607 estimated relative force accuracy = 6.4975693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.15359864 -1.301467 -10718.348 -10718.4 -16589.259 4.9113968e-09 -5.2388285e-09 0.005262103 -30.012541 -10578.187 -10578.239 -16372.326 4.8471717e-09 -5.1703217e-09 0.0051932919 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5171985 -8.2400853 -12.254082) to (9.5171985 8.2400853 12.254082) with tilt (-3.9549726e-15 1.4405273e-12 -2.7263756e-06) triclinic box = (-9.5171985 -8.2421381 -12.254082) to (9.5171985 8.2421381 12.254082) with tilt (-3.9549726e-15 1.4405273e-12 -2.7263756e-06) triclinic box = (-9.5171985 -8.2421381 -12.257134) to (9.5171985 8.2421381 12.257134) with tilt (-3.9549726e-15 1.4405273e-12 -2.7263756e-06) triclinic box = (-9.5171985 -8.2421381 -12.257134) to (9.5171985 8.2421381 12.257134) with tilt (-3.9559579e-15 1.4405273e-12 -2.7263756e-06) triclinic box = (-9.5171985 -8.2421381 -12.257134) to (9.5171985 8.2421381 12.257134) with tilt (-3.9559579e-15 1.4408862e-12 -2.7263756e-06) triclinic box = (-9.5171985 -8.2421381 -12.257134) to (9.5171985 8.2421381 12.257134) with tilt (-3.9559579e-15 1.4408862e-12 -2.7270548e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023254 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021591486 estimated relative force accuracy = 6.5022119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.16462204 -1.3013578 -11488.648 -11488.705 -17642.679 4.9077741e-09 -5.1410733e-09 0.004897855 -30.010025 -11338.414 -11338.47 -17411.97 4.8435964e-09 -5.0738448e-09 0.0048338071 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.519569 -8.2421381 -12.257134) to (9.519569 8.2421381 12.257134) with tilt (-3.9559579e-15 1.4408862e-12 -2.7270548e-06) triclinic box = (-9.519569 -8.2441909 -12.257134) to (9.519569 8.2441909 12.257134) with tilt (-3.9559579e-15 1.4408862e-12 -2.7270548e-06) triclinic box = (-9.519569 -8.2441909 -12.260187) to (9.519569 8.2441909 12.260187) with tilt (-3.9559579e-15 1.4408862e-12 -2.7270548e-06) triclinic box = (-9.519569 -8.2441909 -12.260187) to (9.519569 8.2441909 12.260187) with tilt (-3.9569432e-15 1.4408862e-12 -2.7270548e-06) triclinic box = (-9.519569 -8.2441909 -12.260187) to (9.519569 8.2441909 12.260187) with tilt (-3.9569432e-15 1.4412451e-12 -2.7270548e-06) triclinic box = (-9.519569 -8.2441909 -12.260187) to (9.519569 8.2441909 12.260187) with tilt (-3.9569432e-15 1.4412451e-12 -2.727734e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021896 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021606911 estimated relative force accuracy = 6.5068571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.17564683 -1.3012421 -12258.091 -12258.15 -18694.904 4.9719494e-09 -5.3460438e-09 0.0050617217 -30.007355 -12097.795 -12097.854 -18450.435 4.9069325e-09 -5.2761351e-09 0.004995531 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5219394 -8.2441909 -12.260187) to (9.5219394 8.2441909 12.260187) with tilt (-3.9569432e-15 1.4412451e-12 -2.727734e-06) triclinic box = (-9.5219394 -8.2462438 -12.260187) to (9.5219394 8.2462438 12.260187) with tilt (-3.9569432e-15 1.4412451e-12 -2.727734e-06) triclinic box = (-9.5219394 -8.2462438 -12.26324) to (9.5219394 8.2462438 12.26324) with tilt (-3.9569432e-15 1.4412451e-12 -2.727734e-06) triclinic box = (-9.5219394 -8.2462438 -12.26324) to (9.5219394 8.2462438 12.26324) with tilt (-3.9579285e-15 1.4412451e-12 -2.727734e-06) triclinic box = (-9.5219394 -8.2462438 -12.26324) to (9.5219394 8.2462438 12.26324) with tilt (-3.9579285e-15 1.4416039e-12 -2.727734e-06) triclinic box = (-9.5219394 -8.2462438 -12.26324) to (9.5219394 8.2462438 12.26324) with tilt (-3.9579285e-15 1.4416039e-12 -2.7284132e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020538 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021622345 estimated relative force accuracy = 6.5115049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.18667338 -1.3011186 -13026.591 -13026.654 -19745.808 5.0827724e-09 -5.8334188e-09 0.0047675148 -30.004509 -12856.246 -12856.308 -19487.597 5.0163063e-09 -5.7571367e-09 0.0047051713 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5243098 -8.2462438 -12.26324) to (9.5243098 8.2462438 12.26324) with tilt (-3.9579285e-15 1.4416039e-12 -2.7284132e-06) triclinic box = (-9.5243098 -8.2482966 -12.26324) to (9.5243098 8.2482966 12.26324) with tilt (-3.9579285e-15 1.4416039e-12 -2.7284132e-06) triclinic box = (-9.5243098 -8.2482966 -12.266293) to (9.5243098 8.2482966 12.266293) with tilt (-3.9579285e-15 1.4416039e-12 -2.7284132e-06) triclinic box = (-9.5243098 -8.2482966 -12.266293) to (9.5243098 8.2482966 12.266293) with tilt (-3.9589138e-15 1.4416039e-12 -2.7284132e-06) triclinic box = (-9.5243098 -8.2482966 -12.266293) to (9.5243098 8.2482966 12.266293) with tilt (-3.9589138e-15 1.4419628e-12 -2.7284132e-06) triclinic box = (-9.5243098 -8.2482966 -12.266293) to (9.5243098 8.2482966 12.266293) with tilt (-3.9589138e-15 1.4419628e-12 -2.7290924e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2701918 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021637787 estimated relative force accuracy = 6.5161552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.1977014 -1.3009882 -13794.188 -13794.256 -20795.491 5.1663043e-09 -5.8526923e-09 0.0054419965 -30.0015 -13613.805 -13613.872 -20523.553 5.0987459e-09 -5.7761582e-09 0.0053708329 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5266802 -8.2482966 -12.266293) to (9.5266802 8.2482966 12.266293) with tilt (-3.9589138e-15 1.4419628e-12 -2.7290924e-06) triclinic box = (-9.5266802 -8.2503494 -12.266293) to (9.5266802 8.2503494 12.266293) with tilt (-3.9589138e-15 1.4419628e-12 -2.7290924e-06) triclinic box = (-9.5266802 -8.2503494 -12.269346) to (9.5266802 8.2503494 12.269346) with tilt (-3.9589138e-15 1.4419628e-12 -2.7290924e-06) triclinic box = (-9.5266802 -8.2503494 -12.269346) to (9.5266802 8.2503494 12.269346) with tilt (-3.9598991e-15 1.4419628e-12 -2.7290924e-06) triclinic box = (-9.5266802 -8.2503494 -12.269346) to (9.5266802 8.2503494 12.269346) with tilt (-3.9598991e-15 1.4423217e-12 -2.7290924e-06) triclinic box = (-9.5266802 -8.2503494 -12.269346) to (9.5266802 8.2503494 12.269346) with tilt (-3.9598991e-15 1.4423217e-12 -2.7297716e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017822 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021653237 estimated relative force accuracy = 6.5208081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.20873102 -1.3008505 -14560.856 -14560.926 -21843.886 5.2370936e-09 -5.3746551e-09 0.0050676251 -29.998324 -14370.448 -14370.517 -21558.24 5.1686095e-09 -5.3043722e-09 0.0050013571 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5290506 -8.2503494 -12.269346) to (9.5290506 8.2503494 12.269346) with tilt (-3.9598991e-15 1.4423217e-12 -2.7297716e-06) triclinic box = (-9.5290506 -8.2524023 -12.269346) to (9.5290506 8.2524023 12.269346) with tilt (-3.9598991e-15 1.4423217e-12 -2.7297716e-06) triclinic box = (-9.5290506 -8.2524023 -12.272399) to (9.5290506 8.2524023 12.272399) with tilt (-3.9598991e-15 1.4423217e-12 -2.7297716e-06) triclinic box = (-9.5290506 -8.2524023 -12.272399) to (9.5290506 8.2524023 12.272399) with tilt (-3.9608844e-15 1.4423217e-12 -2.7297716e-06) triclinic box = (-9.5290506 -8.2524023 -12.272399) to (9.5290506 8.2524023 12.272399) with tilt (-3.9608844e-15 1.4426806e-12 -2.7297716e-06) triclinic box = (-9.5290506 -8.2524023 -12.272399) to (9.5290506 8.2524023 12.272399) with tilt (-3.9608844e-15 1.4426806e-12 -2.7304509e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016464 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021668696 estimated relative force accuracy = 6.5254635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1033 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0.21976216 -1.3007054 -15326.629 -15326.703 -22891.034 5.3914279e-09 -4.919033e-09 0.0051710554 -29.99498 -15126.207 -15126.279 -22591.694 5.3209256e-09 -4.8547081e-09 0.0051034349 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 415.18248029814020583 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-9.479272 -8.2524023 -12.272399) to (9.479272 8.2524023 12.272399) with tilt (-3.9608844e-15 1.4426806e-12 -2.7304509e-06) triclinic box = (-9.479272 -8.2092927 -12.272399) to (9.479272 8.2092927 12.272399) with tilt (-3.9608844e-15 1.4426806e-12 -2.7304509e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9608844e-15 1.4426806e-12 -2.7304509e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4426806e-12 -2.7304509e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4351442e-12 -2.7304509e-06) triclinic box = (-9.479272 -8.2092927 -12.208289) to (9.479272 8.2092927 12.208289) with tilt (-3.9401932e-15 1.4351442e-12 -2.7161873e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044999 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021345844 estimated relative force accuracy = 6.4282375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 1033 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1033 0 -1.3022304 947.80804 947.81101 -633.56811 5.8468806e-09 -5.3663489e-09 0.005032585 -30.030146 935.41381 935.41674 -625.28311 5.7704225e-09 -5.2961746e-09 0.0049667752 1038 0 -1.3022333 -0.0070333924 -0.0061577785 0.57640719 4.8585121e-10 -2.0142175e-09 0.0028316526 -30.030213 -0.0069414186 -0.0060772549 0.56886967 4.7949787e-10 -1.9878781e-09 0.0027946238 Loop time of 0.0567042 on 1 procs for 5 steps with 432 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 = -30.0301456912287 -30.0302127690551 -30.0302127690551 Force two-norm initial, final = 162.211 0.0010506368 Force max component initial, final = 103.68276 0.00076953119 Final line search alpha, max atom move = 0.064974624 5e-05 Iterations, force evaluations = 5 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028128 | 0.028128 | 0.028128 | 0.0 | 49.60 Bond | 0.0062687 | 0.0062687 | 0.0062687 | 0.0 | 11.06 Kspace | 0.0089662 | 0.0089662 | 0.0089662 | 0.0 | 15.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9749e-05 | 1.9749e-05 | 1.9749e-05 | 0.0 | 0.03 Other | | 0.01313 | | | 23.16 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043947 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021359332 estimated relative force accuracy = 6.4322993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 1038 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1038 0.018531776 -1.3022333 -0.0029826074 -0.0021113174 -0.0019700017 5.1956015e-10 -2.2488937e-09 0.0028187961 -30.030213 -0.0029436046 -0.0020837083 -0.0019442405 5.12766e-10 -2.2194855e-09 0.0027819355 1081 0.00054404741 -1.3022362 149.28113 149.28118 -1556.6694 -4.3682877e-09 -4.7024796e-09 0.0053571444 -30.030281 147.32902 147.32907 -1536.3132 -4.3111647e-09 -4.6409865e-09 0.0052870905 Loop time of 0.191554 on 1 procs for 43 steps with 432 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 = -30.0302127035216 -30.0302809679304 -30.0302811851612 Force two-norm initial, final = 7.2442938 0.20526486 Force max component initial, final = 0.42735291 0.012546031 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12545 | 0.12545 | 0.12545 | 0.0 | 65.49 Bond | 0.024843 | 0.024843 | 0.024843 | 0.0 | 12.97 Kspace | 0.039904 | 0.039904 | 0.039904 | 0.0 | 20.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086448 | 0.00086448 | 0.00086448 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004925 | | | 0.26 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-9.4342801 -8.2113856 -12.20733) to (9.4342801 8.2113856 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.4342801 -8.1703286 -12.20733) to (9.4342801 8.1703286 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.4342801 -8.1703286 -12.146293) to (9.4342801 8.1703286 12.146293) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.4342801 -8.1703286 -12.146293) to (9.4342801 8.1703286 12.146293) with tilt (4.5950484e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.4342801 -8.1703286 -12.146293) to (9.4342801 8.1703286 12.146293) with tilt (4.5950484e-14 1.3832599e-12 -2.6814701e-06) triclinic box = (-9.4342801 -8.1703286 -12.146293) to (9.4342801 8.1703286 12.146293) with tilt (4.5950484e-14 1.3832599e-12 -2.6680628e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27071157 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021055194 estimated relative force accuracy = 6.3407092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.22010143 -1.3009644 15990.651 15990.734 20164.769 -4.2812543e-09 -5.1284822e-09 0.0054261793 -30.000952 15781.546 15781.627 19901.08 -4.2252695e-09 -5.0614184e-09 0.0053552226 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4366506 -8.1703286 -12.146293) to (9.4366506 8.1703286 12.146293) with tilt (4.5950484e-14 1.3832599e-12 -2.6680628e-06) triclinic box = (-9.4366506 -8.1723815 -12.146293) to (9.4366506 8.1723815 12.146293) with tilt (4.5950484e-14 1.3832599e-12 -2.6680628e-06) triclinic box = (-9.4366506 -8.1723815 -12.149345) to (9.4366506 8.1723815 12.149345) with tilt (4.5950484e-14 1.3832599e-12 -2.6680628e-06) triclinic box = (-9.4366506 -8.1723815 -12.149345) to (9.4366506 8.1723815 12.149345) with tilt (4.5962029e-14 1.3832599e-12 -2.6680628e-06) triclinic box = (-9.4366506 -8.1723815 -12.149345) to (9.4366506 8.1723815 12.149345) with tilt (4.5962029e-14 1.3836075e-12 -2.6680628e-06) triclinic box = (-9.4366506 -8.1723815 -12.149345) to (9.4366506 8.1723815 12.149345) with tilt (4.5962029e-14 1.3836075e-12 -2.6687332e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069795 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021070321 estimated relative force accuracy = 6.3452645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.20915124 -1.3009906 15220.305 15220.383 19066.899 -4.2622346e-09 -5.3728835e-09 0.0059826707 -30.001557 15021.273 15021.35 18817.566 -4.2064985e-09 -5.3026238e-09 0.0059044369 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.439021 -8.1723815 -12.149345) to (9.439021 8.1723815 12.149345) with tilt (4.5962029e-14 1.3836075e-12 -2.6687332e-06) triclinic box = (-9.439021 -8.1744343 -12.149345) to (9.439021 8.1744343 12.149345) with tilt (4.5962029e-14 1.3836075e-12 -2.6687332e-06) triclinic box = (-9.439021 -8.1744343 -12.152397) to (9.439021 8.1744343 12.152397) with tilt (4.5962029e-14 1.3836075e-12 -2.6687332e-06) triclinic box = (-9.439021 -8.1744343 -12.152397) to (9.439021 8.1744343 12.152397) with tilt (4.5973574e-14 1.3836075e-12 -2.6687332e-06) triclinic box = (-9.439021 -8.1744343 -12.152397) to (9.439021 8.1744343 12.152397) with tilt (4.5973574e-14 1.383955e-12 -2.6687332e-06) triclinic box = (-9.439021 -8.1744343 -12.152397) to (9.439021 8.1744343 12.152397) with tilt (4.5973574e-14 1.383955e-12 -2.6694035e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068434 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021085455 estimated relative force accuracy = 6.3498223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.19818796 -1.3011216 14418.377 14418.451 17969.382 -4.2085359e-09 -5.5188051e-09 0.005323459 -30.004578 14229.832 14229.904 17734.401 -4.153502e-09 -5.4466372e-09 0.0052538455 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4413914 -8.1744343 -12.152397) to (9.4413914 8.1744343 12.152397) with tilt (4.5973574e-14 1.383955e-12 -2.6694035e-06) triclinic box = (-9.4413914 -8.1764872 -12.152397) to (9.4413914 8.1764872 12.152397) with tilt (4.5973574e-14 1.383955e-12 -2.6694035e-06) triclinic box = (-9.4413914 -8.1764872 -12.155449) to (9.4413914 8.1764872 12.155449) with tilt (4.5973574e-14 1.383955e-12 -2.6694035e-06) triclinic box = (-9.4413914 -8.1764872 -12.155449) to (9.4413914 8.1764872 12.155449) with tilt (4.598512e-14 1.383955e-12 -2.6694035e-06) triclinic box = (-9.4413914 -8.1764872 -12.155449) to (9.4413914 8.1764872 12.155449) with tilt (4.598512e-14 1.3843026e-12 -2.6694035e-06) triclinic box = (-9.4413914 -8.1764872 -12.155449) to (9.4413914 8.1764872 12.155449) with tilt (4.598512e-14 1.3843026e-12 -2.6700739e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067073 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021100599 estimated relative force accuracy = 6.3543826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.18722302 -1.3012454 13617.413 13617.483 16873.197 -4.1905154e-09 -5.7994035e-09 0.0057446293 -30.007433 13439.342 13439.411 16652.551 -4.1357171e-09 -5.7235662e-09 0.0056695083 Loop time of 8.72e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4437618 -8.1764872 -12.155449) to (9.4437618 8.1764872 12.155449) with tilt (4.598512e-14 1.3843026e-12 -2.6700739e-06) triclinic box = (-9.4437618 -8.17854 -12.155449) to (9.4437618 8.17854 12.155449) with tilt (4.598512e-14 1.3843026e-12 -2.6700739e-06) triclinic box = (-9.4437618 -8.17854 -12.158501) to (9.4437618 8.17854 12.158501) with tilt (4.598512e-14 1.3843026e-12 -2.6700739e-06) triclinic box = (-9.4437618 -8.17854 -12.158501) to (9.4437618 8.17854 12.158501) with tilt (4.5996665e-14 1.3843026e-12 -2.6700739e-06) triclinic box = (-9.4437618 -8.17854 -12.158501) to (9.4437618 8.17854 12.158501) with tilt (4.5996665e-14 1.3846501e-12 -2.6700739e-06) triclinic box = (-9.4437618 -8.17854 -12.158501) to (9.4437618 8.17854 12.158501) with tilt (4.5996665e-14 1.3846501e-12 -2.6707443e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065712 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002111575 estimated relative force accuracy = 6.3589455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.17625612 -1.3013619 12817.442 12817.507 15778.401 -4.2589397e-09 -6.182281e-09 0.0053719076 -30.010119 12649.832 12649.895 15572.071 -4.2032467e-09 -6.101437e-09 0.0053016606 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4461323 -8.17854 -12.158501) to (9.4461323 8.17854 12.158501) with tilt (4.5996665e-14 1.3846501e-12 -2.6707443e-06) triclinic box = (-9.4461323 -8.1805929 -12.158501) to (9.4461323 8.1805929 12.158501) with tilt (4.5996665e-14 1.3846501e-12 -2.6707443e-06) triclinic box = (-9.4461323 -8.1805929 -12.161553) to (9.4461323 8.1805929 12.161553) with tilt (4.5996665e-14 1.3846501e-12 -2.6707443e-06) triclinic box = (-9.4461323 -8.1805929 -12.161553) to (9.4461323 8.1805929 12.161553) with tilt (4.6008211e-14 1.3846501e-12 -2.6707443e-06) triclinic box = (-9.4461323 -8.1805929 -12.161553) to (9.4461323 8.1805929 12.161553) with tilt (4.6008211e-14 1.3849977e-12 -2.6707443e-06) triclinic box = (-9.4461323 -8.1805929 -12.161553) to (9.4461323 8.1805929 12.161553) with tilt (4.6008211e-14 1.3849977e-12 -2.6714146e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064351 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021130911 estimated relative force accuracy = 6.363511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.16528749 -1.3014711 12018.452 12018.512 14684.922 -4.2108428e-09 -6.5923245e-09 0.0054682039 -30.012636 11861.29 11861.349 14492.891 -4.1557788e-09 -6.5061185e-09 0.0053966977 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4485027 -8.1805929 -12.161553) to (9.4485027 8.1805929 12.161553) with tilt (4.6008211e-14 1.3849977e-12 -2.6714146e-06) triclinic box = (-9.4485027 -8.1826457 -12.161553) to (9.4485027 8.1826457 12.161553) with tilt (4.6008211e-14 1.3849977e-12 -2.6714146e-06) triclinic box = (-9.4485027 -8.1826457 -12.164604) to (9.4485027 8.1826457 12.164604) with tilt (4.6008211e-14 1.3849977e-12 -2.6714146e-06) triclinic box = (-9.4485027 -8.1826457 -12.164604) to (9.4485027 8.1826457 12.164604) with tilt (4.6019756e-14 1.3849977e-12 -2.6714146e-06) triclinic box = (-9.4485027 -8.1826457 -12.164604) to (9.4485027 8.1826457 12.164604) with tilt (4.6019756e-14 1.3853452e-12 -2.6714146e-06) triclinic box = (-9.4485027 -8.1826457 -12.164604) to (9.4485027 8.1826457 12.164604) with tilt (4.6019756e-14 1.3853452e-12 -2.672085e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706299 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021146079 estimated relative force accuracy = 6.368079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.15431695 -1.301573 11220.424 11220.48 13592.806 -4.2227795e-09 -6.1233387e-09 0.0055357342 -30.014987 11073.698 11073.753 13415.056 -4.1675593e-09 -6.0432655e-09 0.0054633449 Loop time of 1.013e-06 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4508731 -8.1826457 -12.164604) to (9.4508731 8.1826457 12.164604) with tilt (4.6019756e-14 1.3853452e-12 -2.672085e-06) triclinic box = (-9.4508731 -8.1846986 -12.164604) to (9.4508731 8.1846986 12.164604) with tilt (4.6019756e-14 1.3853452e-12 -2.672085e-06) triclinic box = (-9.4508731 -8.1846986 -12.167656) to (9.4508731 8.1846986 12.167656) with tilt (4.6019756e-14 1.3853452e-12 -2.672085e-06) triclinic box = (-9.4508731 -8.1846986 -12.167656) to (9.4508731 8.1846986 12.167656) with tilt (4.6031301e-14 1.3853452e-12 -2.672085e-06) triclinic box = (-9.4508731 -8.1846986 -12.167656) to (9.4508731 8.1846986 12.167656) with tilt (4.6031301e-14 1.3856928e-12 -2.672085e-06) triclinic box = (-9.4508731 -8.1846986 -12.167656) to (9.4508731 8.1846986 12.167656) with tilt (4.6031301e-14 1.3856928e-12 -2.6727554e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706163 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021161256 estimated relative force accuracy = 6.3726495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.14334473 -1.3016677 10423.372 10423.425 12502.034 -4.1951189e-09 -4.7648954e-09 0.005424603 -30.01717 10287.068 10287.12 12338.548 -4.1402604e-09 -4.7025862e-09 0.0053536669 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4532435 -8.1846986 -12.167656) to (9.4532435 8.1846986 12.167656) with tilt (4.6031301e-14 1.3856928e-12 -2.6727554e-06) triclinic box = (-9.4532435 -8.1867514 -12.167656) to (9.4532435 8.1867514 12.167656) with tilt (4.6031301e-14 1.3856928e-12 -2.6727554e-06) triclinic box = (-9.4532435 -8.1867514 -12.170708) to (9.4532435 8.1867514 12.170708) with tilt (4.6031301e-14 1.3856928e-12 -2.6727554e-06) triclinic box = (-9.4532435 -8.1867514 -12.170708) to (9.4532435 8.1867514 12.170708) with tilt (4.6042847e-14 1.3856928e-12 -2.6727554e-06) triclinic box = (-9.4532435 -8.1867514 -12.170708) to (9.4532435 8.1867514 12.170708) with tilt (4.6042847e-14 1.3860404e-12 -2.6727554e-06) triclinic box = (-9.4532435 -8.1867514 -12.170708) to (9.4532435 8.1867514 12.170708) with tilt (4.6042847e-14 1.3860404e-12 -2.6734257e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060269 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021176442 estimated relative force accuracy = 6.3772226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.13237065 -1.3017549 9627.305 9627.3542 11412.63 -4.0386367e-09 -4.613642e-09 0.0055187519 -30.019182 9501.4113 9501.4598 11263.39 -3.9858245e-09 -4.5533106e-09 0.0054465846 Loop time of 1.182e-06 on 1 procs for 0 steps with 432 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 | | 1.182e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4556139 -8.1867514 -12.170708) to (9.4556139 8.1867514 12.170708) with tilt (4.6042847e-14 1.3860404e-12 -2.6734257e-06) triclinic box = (-9.4556139 -8.1888043 -12.170708) to (9.4556139 8.1888043 12.170708) with tilt (4.6042847e-14 1.3860404e-12 -2.6734257e-06) triclinic box = (-9.4556139 -8.1888043 -12.17376) to (9.4556139 8.1888043 12.17376) with tilt (4.6042847e-14 1.3860404e-12 -2.6734257e-06) triclinic box = (-9.4556139 -8.1888043 -12.17376) to (9.4556139 8.1888043 12.17376) with tilt (4.6054392e-14 1.3860404e-12 -2.6734257e-06) triclinic box = (-9.4556139 -8.1888043 -12.17376) to (9.4556139 8.1888043 12.17376) with tilt (4.6054392e-14 1.3863879e-12 -2.6734257e-06) triclinic box = (-9.4556139 -8.1888043 -12.17376) to (9.4556139 8.1888043 12.17376) with tilt (4.6054392e-14 1.3863879e-12 -2.6740961e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058908 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021191636 estimated relative force accuracy = 6.3817983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.12139472 -1.3018351 8832.1748 8832.2204 10324.525 -3.8836406e-09 -4.9143614e-09 0.005359747 -30.021031 8716.6789 8716.7238 10189.514 -3.8328552e-09 -4.8500976e-09 0.005289659 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4579844 -8.1888043 -12.17376) to (9.4579844 8.1888043 12.17376) with tilt (4.6054392e-14 1.3863879e-12 -2.6740961e-06) triclinic box = (-9.4579844 -8.1908571 -12.17376) to (9.4579844 8.1908571 12.17376) with tilt (4.6054392e-14 1.3863879e-12 -2.6740961e-06) triclinic box = (-9.4579844 -8.1908571 -12.176812) to (9.4579844 8.1908571 12.176812) with tilt (4.6054392e-14 1.3863879e-12 -2.6740961e-06) triclinic box = (-9.4579844 -8.1908571 -12.176812) to (9.4579844 8.1908571 12.176812) with tilt (4.6065937e-14 1.3863879e-12 -2.6740961e-06) triclinic box = (-9.4579844 -8.1908571 -12.176812) to (9.4579844 8.1908571 12.176812) with tilt (4.6065937e-14 1.3867355e-12 -2.6740961e-06) triclinic box = (-9.4579844 -8.1908571 -12.176812) to (9.4579844 8.1908571 12.176812) with tilt (4.6065937e-14 1.3867355e-12 -2.6747665e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057548 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021206839 estimated relative force accuracy = 6.3863765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.11041703 -1.3019079 8038.0335 8038.073 9237.7824 -3.7558038e-09 -5.552083e-09 0.0053717582 -30.022709 7932.9223 7932.9612 9116.9823 -3.7066901e-09 -5.4794799e-09 0.0053015131 Loop time of 6.42e-07 on 1 procs for 0 steps with 432 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4603548 -8.1908571 -12.176812) to (9.4603548 8.1908571 12.176812) with tilt (4.6065937e-14 1.3867355e-12 -2.6747665e-06) triclinic box = (-9.4603548 -8.19291 -12.176812) to (9.4603548 8.19291 12.176812) with tilt (4.6065937e-14 1.3867355e-12 -2.6747665e-06) triclinic box = (-9.4603548 -8.19291 -12.179864) to (9.4603548 8.19291 12.179864) with tilt (4.6065937e-14 1.3867355e-12 -2.6747665e-06) triclinic box = (-9.4603548 -8.19291 -12.179864) to (9.4603548 8.19291 12.179864) with tilt (4.6077483e-14 1.3867355e-12 -2.6747665e-06) triclinic box = (-9.4603548 -8.19291 -12.179864) to (9.4603548 8.19291 12.179864) with tilt (4.6077483e-14 1.387083e-12 -2.6747665e-06) triclinic box = (-9.4603548 -8.19291 -12.179864) to (9.4603548 8.19291 12.179864) with tilt (4.6077483e-14 1.387083e-12 -2.6754368e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056187 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002122205 estimated relative force accuracy = 6.3909573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.099437686 -1.3019733 7244.8607 7244.8979 8152.4011 -3.6997126e-09 -6.1991273e-09 0.0055096081 -30.024218 7150.1216 7150.1583 8045.7943 -3.6513325e-09 -6.118063e-09 0.0054375604 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4627252 -8.19291 -12.179864) to (9.4627252 8.19291 12.179864) with tilt (4.6077483e-14 1.387083e-12 -2.6754368e-06) triclinic box = (-9.4627252 -8.1949628 -12.179864) to (9.4627252 8.1949628 12.179864) with tilt (4.6077483e-14 1.387083e-12 -2.6754368e-06) triclinic box = (-9.4627252 -8.1949628 -12.182915) to (9.4627252 8.1949628 12.182915) with tilt (4.6077483e-14 1.387083e-12 -2.6754368e-06) triclinic box = (-9.4627252 -8.1949628 -12.182915) to (9.4627252 8.1949628 12.182915) with tilt (4.6089028e-14 1.387083e-12 -2.6754368e-06) triclinic box = (-9.4627252 -8.1949628 -12.182915) to (9.4627252 8.1949628 12.182915) with tilt (4.6089028e-14 1.3874306e-12 -2.6754368e-06) triclinic box = (-9.4627252 -8.1949628 -12.182915) to (9.4627252 8.1949628 12.182915) with tilt (4.6089028e-14 1.3874306e-12 -2.6761072e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054827 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021237269 estimated relative force accuracy = 6.3955406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.088456416 -1.3020318 6452.621 6452.6532 7068.2946 -3.5871795e-09 -6.5701204e-09 0.005568905 -30.025566 6368.2418 6368.2735 6975.8644 -3.5402709e-09 -6.4842047e-09 0.0054960819 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4650956 -8.1949628 -12.182915) to (9.4650956 8.1949628 12.182915) with tilt (4.6089028e-14 1.3874306e-12 -2.6761072e-06) triclinic box = (-9.4650956 -8.1970156 -12.182915) to (9.4650956 8.1970156 12.182915) with tilt (4.6089028e-14 1.3874306e-12 -2.6761072e-06) triclinic box = (-9.4650956 -8.1970156 -12.185967) to (9.4650956 8.1970156 12.185967) with tilt (4.6089028e-14 1.3874306e-12 -2.6761072e-06) triclinic box = (-9.4650956 -8.1970156 -12.185967) to (9.4650956 8.1970156 12.185967) with tilt (4.6100573e-14 1.3874306e-12 -2.6761072e-06) triclinic box = (-9.4650956 -8.1970156 -12.185967) to (9.4650956 8.1970156 12.185967) with tilt (4.6100573e-14 1.3877781e-12 -2.6761072e-06) triclinic box = (-9.4650956 -8.1970156 -12.185967) to (9.4650956 8.1970156 12.185967) with tilt (4.6100573e-14 1.3877781e-12 -2.6767776e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053467 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021252498 estimated relative force accuracy = 6.4001265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.077473531 -1.3020826 5661.3826 5661.4109 5985.5441 -3.4541197e-09 -6.8004467e-09 0.0055198489 -30.026738 5587.3502 5587.3782 5907.2727 -3.4089511e-09 -6.7115191e-09 0.0054476673 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.467466 -8.1970156 -12.185967) to (9.467466 8.1970156 12.185967) with tilt (4.6100573e-14 1.3877781e-12 -2.6767776e-06) triclinic box = (-9.467466 -8.1990685 -12.185967) to (9.467466 8.1990685 12.185967) with tilt (4.6100573e-14 1.3877781e-12 -2.6767776e-06) triclinic box = (-9.467466 -8.1990685 -12.189019) to (9.467466 8.1990685 12.189019) with tilt (4.6100573e-14 1.3877781e-12 -2.6767776e-06) triclinic box = (-9.467466 -8.1990685 -12.189019) to (9.467466 8.1990685 12.189019) with tilt (4.6112119e-14 1.3877781e-12 -2.6767776e-06) triclinic box = (-9.467466 -8.1990685 -12.189019) to (9.467466 8.1990685 12.189019) with tilt (4.6112119e-14 1.3881257e-12 -2.6767776e-06) triclinic box = (-9.467466 -8.1990685 -12.189019) to (9.467466 8.1990685 12.189019) with tilt (4.6112119e-14 1.3881257e-12 -2.6774479e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052107 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021267734 estimated relative force accuracy = 6.4047149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.066488708 -1.3021264 4871.0705 4871.0932 4904.1485 -3.2745513e-09 -7.0156201e-09 0.0053700996 -30.027748 4807.3728 4807.3952 4840.0182 -3.2317308e-09 -6.9238787e-09 0.0052998762 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4698365 -8.1990685 -12.189019) to (9.4698365 8.1990685 12.189019) with tilt (4.6112119e-14 1.3881257e-12 -2.6774479e-06) triclinic box = (-9.4698365 -8.2011213 -12.189019) to (9.4698365 8.2011213 12.189019) with tilt (4.6112119e-14 1.3881257e-12 -2.6774479e-06) triclinic box = (-9.4698365 -8.2011213 -12.192071) to (9.4698365 8.2011213 12.192071) with tilt (4.6112119e-14 1.3881257e-12 -2.6774479e-06) triclinic box = (-9.4698365 -8.2011213 -12.192071) to (9.4698365 8.2011213 12.192071) with tilt (4.6123664e-14 1.3881257e-12 -2.6774479e-06) triclinic box = (-9.4698365 -8.2011213 -12.192071) to (9.4698365 8.2011213 12.192071) with tilt (4.6123664e-14 1.3884732e-12 -2.6774479e-06) triclinic box = (-9.4698365 -8.2011213 -12.192071) to (9.4698365 8.2011213 12.192071) with tilt (4.6123664e-14 1.3884732e-12 -2.6781183e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050747 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021282979 estimated relative force accuracy = 6.4093059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.055502326 -1.3021628 4081.7264 4081.7462 3824.0389 -3.1574881e-09 -7.0434187e-09 0.0054148065 -30.028589 4028.3508 4028.3703 3774.033 -3.1161985e-09 -6.9513138e-09 0.0053439986 Loop time of 2.935e-06 on 1 procs for 0 steps with 432 atoms 170.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.935e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4722069 -8.2011213 -12.192071) to (9.4722069 8.2011213 12.192071) with tilt (4.6123664e-14 1.3884732e-12 -2.6781183e-06) triclinic box = (-9.4722069 -8.2031742 -12.192071) to (9.4722069 8.2031742 12.192071) with tilt (4.6123664e-14 1.3884732e-12 -2.6781183e-06) triclinic box = (-9.4722069 -8.2031742 -12.195123) to (9.4722069 8.2031742 12.195123) with tilt (4.6123664e-14 1.3884732e-12 -2.6781183e-06) triclinic box = (-9.4722069 -8.2031742 -12.195123) to (9.4722069 8.2031742 12.195123) with tilt (4.6135209e-14 1.3884732e-12 -2.6781183e-06) triclinic box = (-9.4722069 -8.2031742 -12.195123) to (9.4722069 8.2031742 12.195123) with tilt (4.6135209e-14 1.3888208e-12 -2.6781183e-06) triclinic box = (-9.4722069 -8.2031742 -12.195123) to (9.4722069 8.2031742 12.195123) with tilt (4.6135209e-14 1.3888208e-12 -2.6787887e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049387 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021298233 estimated relative force accuracy = 6.4138995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.04451411 -1.3021921 3293.3239 3293.3418 2745.2531 -3.1041743e-09 -7.1193165e-09 0.0051800054 -30.029264 3250.258 3250.2757 2709.3541 -3.0635819e-09 -7.0262191e-09 0.0051122678 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4745773 -8.2031742 -12.195123) to (9.4745773 8.2031742 12.195123) with tilt (4.6135209e-14 1.3888208e-12 -2.6787887e-06) triclinic box = (-9.4745773 -8.205227 -12.195123) to (9.4745773 8.205227 12.195123) with tilt (4.6135209e-14 1.3888208e-12 -2.6787887e-06) triclinic box = (-9.4745773 -8.205227 -12.198175) to (9.4745773 8.205227 12.198175) with tilt (4.6135209e-14 1.3888208e-12 -2.6787887e-06) triclinic box = (-9.4745773 -8.205227 -12.198175) to (9.4745773 8.205227 12.198175) with tilt (4.6146755e-14 1.3888208e-12 -2.6787887e-06) triclinic box = (-9.4745773 -8.205227 -12.198175) to (9.4745773 8.205227 12.198175) with tilt (4.6146755e-14 1.3891683e-12 -2.6787887e-06) triclinic box = (-9.4745773 -8.205227 -12.198175) to (9.4745773 8.205227 12.198175) with tilt (4.6146755e-14 1.3891683e-12 -2.679459e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048027 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021313495 estimated relative force accuracy = 6.4184956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.033524177 -1.302214 2505.9074 2505.9197 1667.8074 -3.0802161e-09 -7.3169958e-09 0.0054306818 -30.029768 2473.1384 2473.1505 1645.998 -3.039937e-09 -7.2213134e-09 0.0053596662 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4769477 -8.205227 -12.198175) to (9.4769477 8.205227 12.198175) with tilt (4.6146755e-14 1.3891683e-12 -2.679459e-06) triclinic box = (-9.4769477 -8.2072799 -12.198175) to (9.4769477 8.2072799 12.198175) with tilt (4.6146755e-14 1.3891683e-12 -2.679459e-06) triclinic box = (-9.4769477 -8.2072799 -12.201226) to (9.4769477 8.2072799 12.201226) with tilt (4.6146755e-14 1.3891683e-12 -2.679459e-06) triclinic box = (-9.4769477 -8.2072799 -12.201226) to (9.4769477 8.2072799 12.201226) with tilt (4.61583e-14 1.3891683e-12 -2.679459e-06) triclinic box = (-9.4769477 -8.2072799 -12.201226) to (9.4769477 8.2072799 12.201226) with tilt (4.61583e-14 1.3895159e-12 -2.679459e-06) triclinic box = (-9.4769477 -8.2072799 -12.201226) to (9.4769477 8.2072799 12.201226) with tilt (4.61583e-14 1.3895159e-12 -2.6801294e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046667 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021328765 estimated relative force accuracy = 6.4230943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.022532517 -1.3022286 1719.4201 1719.4279 591.67974 -2.9993976e-09 -8.0851218e-09 0.0053503929 -30.030104 1696.9357 1696.9434 583.9425 -2.9601753e-09 -7.9793948e-09 0.0052804272 Loop time of 9.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4793182 -8.2072799 -12.201226) to (9.4793182 8.2072799 12.201226) with tilt (4.61583e-14 1.3895159e-12 -2.6801294e-06) triclinic box = (-9.4793182 -8.2093327 -12.201226) to (9.4793182 8.2093327 12.201226) with tilt (4.61583e-14 1.3895159e-12 -2.6801294e-06) triclinic box = (-9.4793182 -8.2093327 -12.204278) to (9.4793182 8.2093327 12.204278) with tilt (4.61583e-14 1.3895159e-12 -2.6801294e-06) triclinic box = (-9.4793182 -8.2093327 -12.204278) to (9.4793182 8.2093327 12.204278) with tilt (4.6169845e-14 1.3895159e-12 -2.6801294e-06) triclinic box = (-9.4793182 -8.2093327 -12.204278) to (9.4793182 8.2093327 12.204278) with tilt (4.6169845e-14 1.3898634e-12 -2.6801294e-06) triclinic box = (-9.4793182 -8.2093327 -12.204278) to (9.4793182 8.2093327 12.204278) with tilt (4.6169845e-14 1.3898634e-12 -2.6807998e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045307 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021344044 estimated relative force accuracy = 6.4276955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.011539124 -1.3022361 933.85528 933.85957 -483.16635 -2.7920756e-09 -8.6330544e-09 0.0054313172 -30.030278 921.6435 921.64773 -476.84811 -2.7555644e-09 -8.5201623e-09 0.0053602934 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4816886 -8.2093327 -12.204278) to (9.4816886 8.2093327 12.204278) with tilt (4.6169845e-14 1.3898634e-12 -2.6807998e-06) triclinic box = (-9.4816886 -8.2113856 -12.204278) to (9.4816886 8.2113856 12.204278) with tilt (4.6169845e-14 1.3898634e-12 -2.6807998e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6169845e-14 1.3898634e-12 -2.6807998e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6181391e-14 1.3898634e-12 -2.6807998e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6807998e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043947 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021359332 estimated relative force accuracy = 6.4322993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.00054404741 -1.3022362 149.28113 149.28118 -1556.6694 -2.6076266e-09 -9.0850239e-09 0.0053571494 -30.030281 147.32902 147.32907 -1536.3132 -2.5735274e-09 -8.9662214e-09 0.0052870954 Loop time of 8.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.484059 -8.2113856 -12.20733) to (9.484059 8.2113856 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.484059 -8.2134384 -12.20733) to (9.484059 8.2134384 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.484059 -8.2134384 -12.210382) to (9.484059 8.2134384 12.210382) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.484059 -8.2134384 -12.210382) to (9.484059 8.2134384 12.210382) with tilt (4.6192936e-14 1.390211e-12 -2.6814701e-06) triclinic box = (-9.484059 -8.2134384 -12.210382) to (9.484059 8.2134384 12.210382) with tilt (4.6192936e-14 1.3905585e-12 -2.6814701e-06) triclinic box = (-9.484059 -8.2134384 -12.210382) to (9.484059 8.2134384 12.210382) with tilt (4.6192936e-14 1.3905585e-12 -2.6821405e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042588 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021374628 estimated relative force accuracy = 6.4369056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.010492888 -1.3022291 -634.35558 -634.3587 -2628.8734 -2.5092239e-09 -9.7884058e-09 0.005250588 -30.030116 -626.06028 -626.06336 -2594.4963 -2.4764115e-09 -9.6604054e-09 0.0051819275 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4864294 -8.2134384 -12.210382) to (9.4864294 8.2134384 12.210382) with tilt (4.6192936e-14 1.3905585e-12 -2.6821405e-06) triclinic box = (-9.4864294 -8.2154913 -12.210382) to (9.4864294 8.2154913 12.210382) with tilt (4.6192936e-14 1.3905585e-12 -2.6821405e-06) triclinic box = (-9.4864294 -8.2154913 -12.213434) to (9.4864294 8.2154913 12.213434) with tilt (4.6192936e-14 1.3905585e-12 -2.6821405e-06) triclinic box = (-9.4864294 -8.2154913 -12.213434) to (9.4864294 8.2154913 12.213434) with tilt (4.6204481e-14 1.3905585e-12 -2.6821405e-06) triclinic box = (-9.4864294 -8.2154913 -12.213434) to (9.4864294 8.2154913 12.213434) with tilt (4.6204481e-14 1.3909061e-12 -2.6821405e-06) triclinic box = (-9.4864294 -8.2154913 -12.213434) to (9.4864294 8.2154913 12.213434) with tilt (4.6204481e-14 1.3909061e-12 -2.6828109e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041228 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021389932 estimated relative force accuracy = 6.4415145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.021491163 -1.3022149 -1417.1144 -1417.1203 -3699.7919 -2.3910118e-09 -9.5421754e-09 0.0057370044 -30.02979 -1398.5832 -1398.589 -3651.4107 -2.3597452e-09 -9.417395e-09 0.0056619831 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4887998 -8.2154913 -12.213434) to (9.4887998 8.2154913 12.213434) with tilt (4.6204481e-14 1.3909061e-12 -2.6828109e-06) triclinic box = (-9.4887998 -8.2175441 -12.213434) to (9.4887998 8.2175441 12.213434) with tilt (4.6204481e-14 1.3909061e-12 -2.6828109e-06) triclinic box = (-9.4887998 -8.2175441 -12.216486) to (9.4887998 8.2175441 12.216486) with tilt (4.6204481e-14 1.3909061e-12 -2.6828109e-06) triclinic box = (-9.4887998 -8.2175441 -12.216486) to (9.4887998 8.2175441 12.216486) with tilt (4.6216027e-14 1.3909061e-12 -2.6828109e-06) triclinic box = (-9.4887998 -8.2175441 -12.216486) to (9.4887998 8.2175441 12.216486) with tilt (4.6216027e-14 1.3912536e-12 -2.6828109e-06) triclinic box = (-9.4887998 -8.2175441 -12.216486) to (9.4887998 8.2175441 12.216486) with tilt (4.6216027e-14 1.3912536e-12 -2.6834812e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039869 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021405245 estimated relative force accuracy = 6.4461259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.032490939 -1.3021931 -2198.8286 -2198.8397 -4769.3695 -2.2360131e-09 -9.6778718e-09 0.0054503809 -30.029287 -2170.0752 -2170.0861 -4707.0017 -2.2067734e-09 -9.5513169e-09 0.0053791077 Loop time of 9.51e-07 on 1 procs for 0 steps with 432 atoms 210.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4911703 -8.2175441 -12.216486) to (9.4911703 8.2175441 12.216486) with tilt (4.6216027e-14 1.3912536e-12 -2.6834812e-06) triclinic box = (-9.4911703 -8.219597 -12.216486) to (9.4911703 8.219597 12.216486) with tilt (4.6216027e-14 1.3912536e-12 -2.6834812e-06) triclinic box = (-9.4911703 -8.219597 -12.219537) to (9.4911703 8.219597 12.219537) with tilt (4.6216027e-14 1.3912536e-12 -2.6834812e-06) triclinic box = (-9.4911703 -8.219597 -12.219537) to (9.4911703 8.219597 12.219537) with tilt (4.6227572e-14 1.3912536e-12 -2.6834812e-06) triclinic box = (-9.4911703 -8.219597 -12.219537) to (9.4911703 8.219597 12.219537) with tilt (4.6227572e-14 1.3916012e-12 -2.6834812e-06) triclinic box = (-9.4911703 -8.219597 -12.219537) to (9.4911703 8.219597 12.219537) with tilt (4.6227572e-14 1.3916012e-12 -2.6841516e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703851 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021420566 estimated relative force accuracy = 6.45074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.043492624 -1.3021644 -2979.6642 -2979.6801 -5837.6782 -2.0917836e-09 -9.5795961e-09 0.0055553714 -30.028624 -2940.6999 -2940.7156 -5761.3404 -2.0644299e-09 -9.4543263e-09 0.0054827253 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4935407 -8.219597 -12.219537) to (9.4935407 8.219597 12.219537) with tilt (4.6227572e-14 1.3916012e-12 -2.6841516e-06) triclinic box = (-9.4935407 -8.2216498 -12.219537) to (9.4935407 8.2216498 12.219537) with tilt (4.6227572e-14 1.3916012e-12 -2.6841516e-06) triclinic box = (-9.4935407 -8.2216498 -12.222589) to (9.4935407 8.2216498 12.222589) with tilt (4.6227572e-14 1.3916012e-12 -2.6841516e-06) triclinic box = (-9.4935407 -8.2216498 -12.222589) to (9.4935407 8.2216498 12.222589) with tilt (4.6239117e-14 1.3916012e-12 -2.6841516e-06) triclinic box = (-9.4935407 -8.2216498 -12.222589) to (9.4935407 8.2216498 12.222589) with tilt (4.6239117e-14 1.3919487e-12 -2.6841516e-06) triclinic box = (-9.4935407 -8.2216498 -12.222589) to (9.4935407 8.2216498 12.222589) with tilt (4.6239117e-14 1.3919487e-12 -2.684822e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703715 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021435896 estimated relative force accuracy = 6.4553565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.054495933 -1.3021283 -3759.5747 -3759.5939 -6904.6918 -2.0431857e-09 -9.3768329e-09 0.0050435632 -30.027792 -3710.4118 -3710.4307 -6814.401 -2.0164676e-09 -9.2542146e-09 0.0049776098 Loop time of 9.32e-07 on 1 procs for 0 steps with 432 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4959111 -8.2216498 -12.222589) to (9.4959111 8.2216498 12.222589) with tilt (4.6239117e-14 1.3919487e-12 -2.684822e-06) triclinic box = (-9.4959111 -8.2237027 -12.222589) to (9.4959111 8.2237027 12.222589) with tilt (4.6239117e-14 1.3919487e-12 -2.684822e-06) triclinic box = (-9.4959111 -8.2237027 -12.225641) to (9.4959111 8.2237027 12.225641) with tilt (4.6239117e-14 1.3919487e-12 -2.684822e-06) triclinic box = (-9.4959111 -8.2237027 -12.225641) to (9.4959111 8.2237027 12.225641) with tilt (4.6250663e-14 1.3919487e-12 -2.684822e-06) triclinic box = (-9.4959111 -8.2237027 -12.225641) to (9.4959111 8.2237027 12.225641) with tilt (4.6250663e-14 1.3922963e-12 -2.684822e-06) triclinic box = (-9.4959111 -8.2237027 -12.225641) to (9.4959111 8.2237027 12.225641) with tilt (4.6250663e-14 1.3922963e-12 -2.6854923e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035791 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021451235 estimated relative force accuracy = 6.4599757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.065500867 -1.3020849 -4538.5248 -4538.5461 -7970.3648 -1.9355547e-09 -8.7557729e-09 0.0052444627 -30.026792 -4479.1757 -4479.1968 -7866.1385 -1.9102439e-09 -8.641276e-09 0.0051758823 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4982815 -8.2237027 -12.225641) to (9.4982815 8.2237027 12.225641) with tilt (4.6250663e-14 1.3922963e-12 -2.6854923e-06) triclinic box = (-9.4982815 -8.2257555 -12.225641) to (9.4982815 8.2257555 12.225641) with tilt (4.6250663e-14 1.3922963e-12 -2.6854923e-06) triclinic box = (-9.4982815 -8.2257555 -12.228693) to (9.4982815 8.2257555 12.228693) with tilt (4.6250663e-14 1.3922963e-12 -2.6854923e-06) triclinic box = (-9.4982815 -8.2257555 -12.228693) to (9.4982815 8.2257555 12.228693) with tilt (4.6262208e-14 1.3922963e-12 -2.6854923e-06) triclinic box = (-9.4982815 -8.2257555 -12.228693) to (9.4982815 8.2257555 12.228693) with tilt (4.6262208e-14 1.3926439e-12 -2.6854923e-06) triclinic box = (-9.4982815 -8.2257555 -12.228693) to (9.4982815 8.2257555 12.228693) with tilt (4.6262208e-14 1.3926439e-12 -2.6861627e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034432 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021466582 estimated relative force accuracy = 6.4645974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.076507428 -1.3020344 -5316.5331 -5316.5602 -9034.8024 -1.8609163e-09 -7.9684952e-09 0.0055330422 -30.025626 -5247.0103 -5247.037 -8916.6567 -1.8365815e-09 -7.8642933e-09 0.0054606881 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.500652 -8.2257555 -12.228693) to (9.500652 8.2257555 12.228693) with tilt (4.6262208e-14 1.3926439e-12 -2.6861627e-06) triclinic box = (-9.500652 -8.2278083 -12.228693) to (9.500652 8.2278083 12.228693) with tilt (4.6262208e-14 1.3926439e-12 -2.6861627e-06) triclinic box = (-9.500652 -8.2278083 -12.231745) to (9.500652 8.2278083 12.231745) with tilt (4.6262208e-14 1.3926439e-12 -2.6861627e-06) triclinic box = (-9.500652 -8.2278083 -12.231745) to (9.500652 8.2278083 12.231745) with tilt (4.6273754e-14 1.3926439e-12 -2.6861627e-06) triclinic box = (-9.500652 -8.2278083 -12.231745) to (9.500652 8.2278083 12.231745) with tilt (4.6273754e-14 1.3929914e-12 -2.6861627e-06) triclinic box = (-9.500652 -8.2278083 -12.231745) to (9.500652 8.2278083 12.231745) with tilt (4.6273754e-14 1.3929914e-12 -2.6868331e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033073 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021481937 estimated relative force accuracy = 6.4692216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.087515821 -1.3019765 -6093.6339 -6093.6643 -10097.92 -1.7526986e-09 -7.0025702e-09 0.0055633265 -30.024292 -6013.949 -6013.9791 -9965.8726 -1.729779e-09 -6.9109995e-09 0.0054905763 Loop time of 1.062e-06 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5030224 -8.2278083 -12.231745) to (9.5030224 8.2278083 12.231745) with tilt (4.6273754e-14 1.3929914e-12 -2.6868331e-06) triclinic box = (-9.5030224 -8.2298612 -12.231745) to (9.5030224 8.2298612 12.231745) with tilt (4.6273754e-14 1.3929914e-12 -2.6868331e-06) triclinic box = (-9.5030224 -8.2298612 -12.234797) to (9.5030224 8.2298612 12.234797) with tilt (4.6273754e-14 1.3929914e-12 -2.6868331e-06) triclinic box = (-9.5030224 -8.2298612 -12.234797) to (9.5030224 8.2298612 12.234797) with tilt (4.6285299e-14 1.3929914e-12 -2.6868331e-06) triclinic box = (-9.5030224 -8.2298612 -12.234797) to (9.5030224 8.2298612 12.234797) with tilt (4.6285299e-14 1.393339e-12 -2.6868331e-06) triclinic box = (-9.5030224 -8.2298612 -12.234797) to (9.5030224 8.2298612 12.234797) with tilt (4.6285299e-14 1.393339e-12 -2.6875034e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031714 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021497301 estimated relative force accuracy = 6.4738485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.098525682 -1.3019115 -6869.8016 -6869.8357 -11159.751 -1.6690314e-09 -7.0394195e-09 0.0052413804 -30.022792 -6779.9671 -6780.0007 -11013.818 -1.647206e-09 -6.9473669e-09 0.0051728402 Loop time of 8.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5053928 -8.2298612 -12.234797) to (9.5053928 8.2298612 12.234797) with tilt (4.6285299e-14 1.393339e-12 -2.6875034e-06) triclinic box = (-9.5053928 -8.231914 -12.234797) to (9.5053928 8.231914 12.234797) with tilt (4.6285299e-14 1.393339e-12 -2.6875034e-06) triclinic box = (-9.5053928 -8.231914 -12.237848) to (9.5053928 8.231914 12.237848) with tilt (4.6285299e-14 1.393339e-12 -2.6875034e-06) triclinic box = (-9.5053928 -8.231914 -12.237848) to (9.5053928 8.231914 12.237848) with tilt (4.6296844e-14 1.393339e-12 -2.6875034e-06) triclinic box = (-9.5053928 -8.231914 -12.237848) to (9.5053928 8.231914 12.237848) with tilt (4.6296844e-14 1.3936865e-12 -2.6875034e-06) triclinic box = (-9.5053928 -8.231914 -12.237848) to (9.5053928 8.231914 12.237848) with tilt (4.6296844e-14 1.3936865e-12 -2.6881738e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030356 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021512674 estimated relative force accuracy = 6.4784778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.1095372 -1.3018391 -7645.0202 -7645.0568 -12220.296 -1.6088833e-09 -7.385006e-09 0.0051675967 -30.021123 -7545.0483 -7545.0845 -12060.495 -1.5878443e-09 -7.2884342e-09 0.0051000214 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5077632 -8.231914 -12.237848) to (9.5077632 8.231914 12.237848) with tilt (4.6296844e-14 1.3936865e-12 -2.6881738e-06) triclinic box = (-9.5077632 -8.2339669 -12.237848) to (9.5077632 8.2339669 12.237848) with tilt (4.6296844e-14 1.3936865e-12 -2.6881738e-06) triclinic box = (-9.5077632 -8.2339669 -12.2409) to (9.5077632 8.2339669 12.2409) with tilt (4.6296844e-14 1.3936865e-12 -2.6881738e-06) triclinic box = (-9.5077632 -8.2339669 -12.2409) to (9.5077632 8.2339669 12.2409) with tilt (4.630839e-14 1.3936865e-12 -2.6881738e-06) triclinic box = (-9.5077632 -8.2339669 -12.2409) to (9.5077632 8.2339669 12.2409) with tilt (4.630839e-14 1.3940341e-12 -2.6881738e-06) triclinic box = (-9.5077632 -8.2339669 -12.2409) to (9.5077632 8.2339669 12.2409) with tilt (4.630839e-14 1.3940341e-12 -2.6888442e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028997 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021528055 estimated relative force accuracy = 6.4831098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.12055048 -1.3017596 -8419.3355 -8419.3781 -13279.584 -1.5937483e-09 -7.7020987e-09 0.005104547 -30.019291 -8309.2381 -8309.2802 -13105.93 -1.5729072e-09 -7.6013804e-09 0.0050377962 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5101336 -8.2339669 -12.2409) to (9.5101336 8.2339669 12.2409) with tilt (4.630839e-14 1.3940341e-12 -2.6888442e-06) triclinic box = (-9.5101336 -8.2360197 -12.2409) to (9.5101336 8.2360197 12.2409) with tilt (4.630839e-14 1.3940341e-12 -2.6888442e-06) triclinic box = (-9.5101336 -8.2360197 -12.243952) to (9.5101336 8.2360197 12.243952) with tilt (4.630839e-14 1.3940341e-12 -2.6888442e-06) triclinic box = (-9.5101336 -8.2360197 -12.243952) to (9.5101336 8.2360197 12.243952) with tilt (4.6319935e-14 1.3940341e-12 -2.6888442e-06) triclinic box = (-9.5101336 -8.2360197 -12.243952) to (9.5101336 8.2360197 12.243952) with tilt (4.6319935e-14 1.3943816e-12 -2.6888442e-06) triclinic box = (-9.5101336 -8.2360197 -12.243952) to (9.5101336 8.2360197 12.243952) with tilt (4.6319935e-14 1.3943816e-12 -2.6895145e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027638 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021543444 estimated relative force accuracy = 6.4877443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.13156532 -1.3016728 -9192.7245 -9192.7686 -14337.57 -1.4032693e-09 -8.0134438e-09 0.0050604475 -30.017288 -9072.5137 -9072.5572 -14150.082 -1.3849191e-09 -7.9086541e-09 0.0049942733 Loop time of 8.42e-07 on 1 procs for 0 steps with 432 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5125041 -8.2360197 -12.243952) to (9.5125041 8.2360197 12.243952) with tilt (4.6319935e-14 1.3943816e-12 -2.6895145e-06) triclinic box = (-9.5125041 -8.2380726 -12.243952) to (9.5125041 8.2380726 12.243952) with tilt (4.6319935e-14 1.3943816e-12 -2.6895145e-06) triclinic box = (-9.5125041 -8.2380726 -12.247004) to (9.5125041 8.2380726 12.247004) with tilt (4.6319935e-14 1.3943816e-12 -2.6895145e-06) triclinic box = (-9.5125041 -8.2380726 -12.247004) to (9.5125041 8.2380726 12.247004) with tilt (4.633148e-14 1.3943816e-12 -2.6895145e-06) triclinic box = (-9.5125041 -8.2380726 -12.247004) to (9.5125041 8.2380726 12.247004) with tilt (4.633148e-14 1.3947292e-12 -2.6895145e-06) triclinic box = (-9.5125041 -8.2380726 -12.247004) to (9.5125041 8.2380726 12.247004) with tilt (4.633148e-14 1.3947292e-12 -2.6901849e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702628 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021558842 estimated relative force accuracy = 6.4923814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.14258174 -1.3015787 -9965.1795 -9965.2267 -15394.255 -1.3479478e-09 -8.196032e-09 0.0053037433 -30.015118 -9834.8675 -9834.9141 -15192.948 -1.3303211e-09 -8.0888546e-09 0.0052343877 Loop time of 7.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5148745 -8.2380726 -12.247004) to (9.5148745 8.2380726 12.247004) with tilt (4.633148e-14 1.3947292e-12 -2.6901849e-06) triclinic box = (-9.5148745 -8.2401254 -12.247004) to (9.5148745 8.2401254 12.247004) with tilt (4.633148e-14 1.3947292e-12 -2.6901849e-06) triclinic box = (-9.5148745 -8.2401254 -12.250056) to (9.5148745 8.2401254 12.250056) with tilt (4.633148e-14 1.3947292e-12 -2.6901849e-06) triclinic box = (-9.5148745 -8.2401254 -12.250056) to (9.5148745 8.2401254 12.250056) with tilt (4.6343026e-14 1.3947292e-12 -2.6901849e-06) triclinic box = (-9.5148745 -8.2401254 -12.250056) to (9.5148745 8.2401254 12.250056) with tilt (4.6343026e-14 1.3950767e-12 -2.6901849e-06) triclinic box = (-9.5148745 -8.2401254 -12.250056) to (9.5148745 8.2401254 12.250056) with tilt (4.6343026e-14 1.3950767e-12 -2.6908553e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024921 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021574249 estimated relative force accuracy = 6.497021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.15359993 -1.3014775 -10736.732 -10736.783 -16449.717 -1.3086265e-09 -8.5660143e-09 0.0049736029 -30.012785 -10596.331 -10596.381 -16234.608 -1.291514e-09 -8.4539988e-09 0.0049085644 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5172449 -8.2401254 -12.250056) to (9.5172449 8.2401254 12.250056) with tilt (4.6343026e-14 1.3950767e-12 -2.6908553e-06) triclinic box = (-9.5172449 -8.2421783 -12.250056) to (9.5172449 8.2421783 12.250056) with tilt (4.6343026e-14 1.3950767e-12 -2.6908553e-06) triclinic box = (-9.5172449 -8.2421783 -12.253108) to (9.5172449 8.2421783 12.253108) with tilt (4.6343026e-14 1.3950767e-12 -2.6908553e-06) triclinic box = (-9.5172449 -8.2421783 -12.253108) to (9.5172449 8.2421783 12.253108) with tilt (4.6354571e-14 1.3950767e-12 -2.6908553e-06) triclinic box = (-9.5172449 -8.2421783 -12.253108) to (9.5172449 8.2421783 12.253108) with tilt (4.6354571e-14 1.3954243e-12 -2.6908553e-06) triclinic box = (-9.5172449 -8.2421783 -12.253108) to (9.5172449 8.2421783 12.253108) with tilt (4.6354571e-14 1.3954243e-12 -2.6915257e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023563 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021589664 estimated relative force accuracy = 6.5016632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.16461949 -1.3013689 -11507.343 -11507.398 -17503.893 -1.2767894e-09 -9.136168e-09 0.0052477055 -30.010281 -11356.864 -11356.919 -17274.999 -1.2600932e-09 -9.0166967e-09 0.0051790826 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5196153 -8.2421783 -12.253108) to (9.5196153 8.2421783 12.253108) with tilt (4.6354571e-14 1.3954243e-12 -2.6915257e-06) triclinic box = (-9.5196153 -8.2442311 -12.253108) to (9.5196153 8.2442311 12.253108) with tilt (4.6354571e-14 1.3954243e-12 -2.6915257e-06) triclinic box = (-9.5196153 -8.2442311 -12.256159) to (9.5196153 8.2442311 12.256159) with tilt (4.6354571e-14 1.3954243e-12 -2.6915257e-06) triclinic box = (-9.5196153 -8.2442311 -12.256159) to (9.5196153 8.2442311 12.256159) with tilt (4.6366116e-14 1.3954243e-12 -2.6915257e-06) triclinic box = (-9.5196153 -8.2442311 -12.256159) to (9.5196153 8.2442311 12.256159) with tilt (4.6366116e-14 1.3957718e-12 -2.6915257e-06) triclinic box = (-9.5196153 -8.2442311 -12.256159) to (9.5196153 8.2442311 12.256159) with tilt (4.6366116e-14 1.3957718e-12 -2.692196e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022205 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021605088 estimated relative force accuracy = 6.506308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.17564091 -1.3012532 -12277.06 -12277.119 -18556.761 -1.2685209e-09 -9.1408923e-09 0.0049885368 -30.007612 -12116.516 -12116.574 -18314.1 -1.2519328e-09 -9.0213593e-09 0.0049233031 Loop time of 9.82e-07 on 1 procs for 0 steps with 432 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5219858 -8.2442311 -12.256159) to (9.5219858 8.2442311 12.256159) with tilt (4.6366116e-14 1.3957718e-12 -2.692196e-06) triclinic box = (-9.5219858 -8.246284 -12.256159) to (9.5219858 8.246284 12.256159) with tilt (4.6366116e-14 1.3957718e-12 -2.692196e-06) triclinic box = (-9.5219858 -8.246284 -12.259211) to (9.5219858 8.246284 12.259211) with tilt (4.6366116e-14 1.3957718e-12 -2.692196e-06) triclinic box = (-9.5219858 -8.246284 -12.259211) to (9.5219858 8.246284 12.259211) with tilt (4.6377662e-14 1.3957718e-12 -2.692196e-06) triclinic box = (-9.5219858 -8.246284 -12.259211) to (9.5219858 8.246284 12.259211) with tilt (4.6377662e-14 1.3961194e-12 -2.692196e-06) triclinic box = (-9.5219858 -8.246284 -12.259211) to (9.5219858 8.246284 12.259211) with tilt (4.6377662e-14 1.3961194e-12 -2.6928664e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020847 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002162052 estimated relative force accuracy = 6.5109553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.18666375 -1.3011303 -13045.857 -13045.919 -19608.411 -1.2185475e-09 -9.959258e-09 0.0049703978 -30.004777 -12875.259 -12875.321 -19351.997 -1.2026128e-09 -9.8290235e-09 0.0049054012 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5243562 -8.246284 -12.259211) to (9.5243562 8.246284 12.259211) with tilt (4.6377662e-14 1.3961194e-12 -2.6928664e-06) triclinic box = (-9.5243562 -8.2483368 -12.259211) to (9.5243562 8.2483368 12.259211) with tilt (4.6377662e-14 1.3961194e-12 -2.6928664e-06) triclinic box = (-9.5243562 -8.2483368 -12.262263) to (9.5243562 8.2483368 12.262263) with tilt (4.6377662e-14 1.3961194e-12 -2.6928664e-06) triclinic box = (-9.5243562 -8.2483368 -12.262263) to (9.5243562 8.2483368 12.262263) with tilt (4.6389207e-14 1.3961194e-12 -2.6928664e-06) triclinic box = (-9.5243562 -8.2483368 -12.262263) to (9.5243562 8.2483368 12.262263) with tilt (4.6389207e-14 1.3964669e-12 -2.6928664e-06) triclinic box = (-9.5243562 -8.2483368 -12.262263) to (9.5243562 8.2483368 12.262263) with tilt (4.6389207e-14 1.3964669e-12 -2.6935368e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019489 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002163596 estimated relative force accuracy = 6.5156052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.19768832 -1.301 -13813.734 -13813.798 -20658.773 -1.1638771e-09 -1.0005003e-08 0.0046299604 -30.001773 -13633.096 -13633.159 -20388.624 -1.1486574e-09 -9.8741701e-09 0.0045694157 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5267266 -8.2483368 -12.262263) to (9.5267266 8.2483368 12.262263) with tilt (4.6389207e-14 1.3964669e-12 -2.6935368e-06) triclinic box = (-9.5267266 -8.2503897 -12.262263) to (9.5267266 8.2503897 12.262263) with tilt (4.6389207e-14 1.3964669e-12 -2.6935368e-06) triclinic box = (-9.5267266 -8.2503897 -12.265315) to (9.5267266 8.2503897 12.265315) with tilt (4.6389207e-14 1.3964669e-12 -2.6935368e-06) triclinic box = (-9.5267266 -8.2503897 -12.265315) to (9.5267266 8.2503897 12.265315) with tilt (4.6400752e-14 1.3964669e-12 -2.6935368e-06) triclinic box = (-9.5267266 -8.2503897 -12.265315) to (9.5267266 8.2503897 12.265315) with tilt (4.6400752e-14 1.3968145e-12 -2.6935368e-06) triclinic box = (-9.5267266 -8.2503897 -12.265315) to (9.5267266 8.2503897 12.265315) with tilt (4.6400752e-14 1.3968145e-12 -2.6942071e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018131 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002165141 estimated relative force accuracy = 6.5202577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.20871433 -1.3008627 -14580.703 -14580.772 -21707.882 -1.1356836e-09 -9.9568378e-09 0.0050965 -29.998606 -14390.035 -14390.103 -21424.014 -1.1208326e-09 -9.8266349e-09 0.0050298545 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.529097 -8.2503897 -12.265315) to (9.529097 8.2503897 12.265315) with tilt (4.6400752e-14 1.3968145e-12 -2.6942071e-06) triclinic box = (-9.529097 -8.2524425 -12.265315) to (9.529097 8.2524425 12.265315) with tilt (4.6400752e-14 1.3968145e-12 -2.6942071e-06) triclinic box = (-9.529097 -8.2524425 -12.268367) to (9.529097 8.2524425 12.268367) with tilt (4.6400752e-14 1.3968145e-12 -2.6942071e-06) triclinic box = (-9.529097 -8.2524425 -12.268367) to (9.529097 8.2524425 12.268367) with tilt (4.6412298e-14 1.3968145e-12 -2.6942071e-06) triclinic box = (-9.529097 -8.2524425 -12.268367) to (9.529097 8.2524425 12.268367) with tilt (4.6412298e-14 1.397162e-12 -2.6942071e-06) triclinic box = (-9.529097 -8.2524425 -12.268367) to (9.529097 8.2524425 12.268367) with tilt (4.6412298e-14 1.397162e-12 -2.6948775e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27016773 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021666867 estimated relative force accuracy = 6.5249127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1081 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0.21974202 -1.3007179 -15346.758 -15346.83 -22755.718 -9.8871543e-10 -1.0123424e-08 0.0052621458 -29.995268 -15146.072 -15146.143 -22458.148 -9.7578626e-10 -9.9910428e-09 0.0051933342 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 413.88505042692537472 found at scale 1 at step number 0 Changing box ... triclinic box = (-9.4816886 -8.2524425 -12.268367) to (9.4816886 8.2524425 12.268367) with tilt (4.6412298e-14 1.397162e-12 -2.6948775e-06) triclinic box = (-9.4816886 -8.2113856 -12.268367) to (9.4816886 8.2113856 12.268367) with tilt (4.6412298e-14 1.397162e-12 -2.6948775e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6412298e-14 1.397162e-12 -2.6948775e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6181391e-14 1.397162e-12 -2.6948775e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6948775e-06) triclinic box = (-9.4816886 -8.2113856 -12.20733) to (9.4816886 8.2113856 12.20733) with tilt (4.6181391e-14 1.390211e-12 -2.6814701e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043947 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021359332 estimated relative force accuracy = 6.4322993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 1081 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1081 0 -1.3022362 149.28113 149.28118 -1556.6694 -6.4425292e-10 -1.0698486e-08 0.0053571512 -30.030281 147.32902 147.32907 -1536.3132 -6.3582819e-10 -1.0558584e-08 0.0052870972 1086 0 -1.3022389 -0.0051330905 -0.0033726649 0.48149929 -4.9582813e-11 -4.8934838e-09 0.0030422348 -30.030342 -0.0050659664 -0.0033285614 0.47520285 -4.8934432e-11 -4.829493e-09 0.0030024523 Loop time of 0.0563485 on 1 procs for 5 steps with 432 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 = -30.0302811851613 -30.030342200992 -30.030342200992 Force two-norm initial, final = 171.97199 0.00071582598 Force max component initial, final = 170.41291 0.00056159449 Final line search alpha, max atom move = 0.089032216 5.0000002e-05 Iterations, force evaluations = 5 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027959 | 0.027959 | 0.027959 | 0.0 | 49.62 Bond | 0.0062365 | 0.0062365 | 0.0062365 | 0.0 | 11.07 Kspace | 0.0089465 | 0.0089465 | 0.0089465 | 0.0 | 15.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001976 | 0.0001976 | 0.0001976 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.072e-05 | 2.072e-05 | 2.072e-05 | 0.0 | 0.04 Other | | 0.01299 | | | 23.05 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044228 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021357698 estimated relative force accuracy = 6.4318075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 1086 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1086 0.01689355 -1.3022389 -0.0062141973 -0.0044596461 0.0011859265 -2.1203596e-12 -5.353731e-09 0.003029249 -30.030342 -0.0061329359 -0.0044013285 0.0011704185 -2.0926322e-12 -5.2837216e-09 0.0029896363 1129 0.0004949544 -1.3022414 136.15919 136.16025 -1419.0974 -4.3469436e-09 -8.6054417e-09 0.0054428516 -30.0304 134.37868 134.37972 -1400.5402 -4.2900998e-09 -8.4929106e-09 0.0053716769 Loop time of 0.193524 on 1 procs for 43 steps with 432 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 = -30.0303422183662 -30.0303993361259 -30.0303996392749 Force two-norm initial, final = 6.603355 0.18624224 Force max component initial, final = 0.38957451 0.01141392 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12764 | 0.12764 | 0.12764 | 0.0 | 65.95 Bond | 0.024859 | 0.024859 | 0.024859 | 0.0 | 12.85 Kspace | 0.039699 | 0.039699 | 0.039699 | 0.0 | 20.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085689 | 0.00085689 | 0.00085689 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004726 | | | 0.24 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-9.4343225 -8.2114225 -12.203673) to (9.4343225 8.2114225 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4343225 -8.1703654 -12.203673) to (9.4343225 8.1703654 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4343225 -8.1703654 -12.142655) to (9.4343225 8.1703654 12.142655) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4343225 -8.1703654 -12.142655) to (9.4343225 8.1703654 12.142655) with tilt (4.2304458e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4343225 -8.1703654 -12.142655) to (9.4343225 8.1703654 12.142655) with tilt (4.2304458e-14 1.3028981e-12 -2.6501082e-06) triclinic box = (-9.4343225 -8.1703654 -12.142655) to (9.4343225 8.1703654 12.142655) with tilt (4.2304458e-14 1.3028981e-12 -2.6368577e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27071436 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021053586 estimated relative force accuracy = 6.3402249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.2199795 -1.3009631 15983.108 15983.191 20316.291 -4.3793779e-09 -1.0088302e-08 0.0059003434 -30.000921 15774.101 15774.183 20050.62 -4.32211e-09 -9.9563798e-09 0.0058231862 Loop time of 7.52e-07 on 1 procs for 0 steps with 432 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.436693 -8.1703654 -12.142655) to (9.436693 8.1703654 12.142655) with tilt (4.2304458e-14 1.3028981e-12 -2.6368577e-06) triclinic box = (-9.436693 -8.1724182 -12.142655) to (9.436693 8.1724182 12.142655) with tilt (4.2304458e-14 1.3028981e-12 -2.6368577e-06) triclinic box = (-9.436693 -8.1724182 -12.145706) to (9.436693 8.1724182 12.145706) with tilt (4.2304458e-14 1.3028981e-12 -2.6368577e-06) triclinic box = (-9.436693 -8.1724182 -12.145706) to (9.436693 8.1724182 12.145706) with tilt (4.2315088e-14 1.3028981e-12 -2.6368577e-06) triclinic box = (-9.436693 -8.1724182 -12.145706) to (9.436693 8.1724182 12.145706) with tilt (4.2315088e-14 1.3032255e-12 -2.6368577e-06) triclinic box = (-9.436693 -8.1724182 -12.145706) to (9.436693 8.1724182 12.145706) with tilt (4.2315088e-14 1.3032255e-12 -2.6375202e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070075 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021068711 estimated relative force accuracy = 6.3447798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.20903309 -1.3009896 15212.485 15212.566 19217.71 -4.4231489e-09 -1.173829e-08 0.0058618488 -30.001534 15013.556 15013.635 18966.405 -4.3653085e-09 -1.1584792e-08 0.0057851949 Loop time of 1.112e-06 on 1 procs for 0 steps with 432 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4390634 -8.1724182 -12.145706) to (9.4390634 8.1724182 12.145706) with tilt (4.2315088e-14 1.3032255e-12 -2.6375202e-06) triclinic box = (-9.4390634 -8.1744711 -12.145706) to (9.4390634 8.1744711 12.145706) with tilt (4.2315088e-14 1.3032255e-12 -2.6375202e-06) triclinic box = (-9.4390634 -8.1744711 -12.148757) to (9.4390634 8.1744711 12.148757) with tilt (4.2315088e-14 1.3032255e-12 -2.6375202e-06) triclinic box = (-9.4390634 -8.1744711 -12.148757) to (9.4390634 8.1744711 12.148757) with tilt (4.2325717e-14 1.3032255e-12 -2.6375202e-06) triclinic box = (-9.4390634 -8.1744711 -12.148757) to (9.4390634 8.1744711 12.148757) with tilt (4.2325717e-14 1.3035529e-12 -2.6375202e-06) triclinic box = (-9.4390634 -8.1744711 -12.148757) to (9.4390634 8.1744711 12.148757) with tilt (4.2325717e-14 1.3035529e-12 -2.6381827e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068714 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021083845 estimated relative force accuracy = 6.3493372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.19807359 -1.301121 14410.272 14410.347 18119.453 -4.4745477e-09 -1.2717146e-08 0.0051814777 -30.004564 14221.833 14221.907 17882.509 -4.4160352e-09 -1.2550848e-08 0.0051137209 Loop time of 8.71e-07 on 1 procs for 0 steps with 432 atoms 229.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4414338 -8.1744711 -12.148757) to (9.4414338 8.1744711 12.148757) with tilt (4.2325717e-14 1.3035529e-12 -2.6381827e-06) triclinic box = (-9.4414338 -8.1765239 -12.148757) to (9.4414338 8.1765239 12.148757) with tilt (4.2325717e-14 1.3035529e-12 -2.6381827e-06) triclinic box = (-9.4414338 -8.1765239 -12.151808) to (9.4414338 8.1765239 12.151808) with tilt (4.2325717e-14 1.3035529e-12 -2.6381827e-06) triclinic box = (-9.4414338 -8.1765239 -12.151808) to (9.4414338 8.1765239 12.151808) with tilt (4.2336346e-14 1.3035529e-12 -2.6381827e-06) triclinic box = (-9.4414338 -8.1765239 -12.151808) to (9.4414338 8.1765239 12.151808) with tilt (4.2336346e-14 1.3038802e-12 -2.6381827e-06) triclinic box = (-9.4414338 -8.1765239 -12.151808) to (9.4414338 8.1765239 12.151808) with tilt (4.2336346e-14 1.3038802e-12 -2.6388453e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067353 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021098987 estimated relative force accuracy = 6.3538972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.18711232 -1.301245 13609.029 13609.099 17022.593 -4.5720662e-09 -1.341345e-08 0.0057976456 -30.007423 13431.067 13431.136 16799.993 -4.5122785e-09 -1.3238046e-08 0.0057218313 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4438043 -8.1765239 -12.151808) to (9.4438043 8.1765239 12.151808) with tilt (4.2336346e-14 1.3038802e-12 -2.6388453e-06) triclinic box = (-9.4438043 -8.1785768 -12.151808) to (9.4438043 8.1785768 12.151808) with tilt (4.2336346e-14 1.3038802e-12 -2.6388453e-06) triclinic box = (-9.4438043 -8.1785768 -12.154859) to (9.4438043 8.1785768 12.154859) with tilt (4.2336346e-14 1.3038802e-12 -2.6388453e-06) triclinic box = (-9.4438043 -8.1785768 -12.154859) to (9.4438043 8.1785768 12.154859) with tilt (4.2346975e-14 1.3038802e-12 -2.6388453e-06) triclinic box = (-9.4438043 -8.1785768 -12.154859) to (9.4438043 8.1785768 12.154859) with tilt (4.2346975e-14 1.3042076e-12 -2.6388453e-06) triclinic box = (-9.4438043 -8.1785768 -12.154859) to (9.4438043 8.1785768 12.154859) with tilt (4.2346975e-14 1.3042076e-12 -2.6395078e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065992 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021114137 estimated relative force accuracy = 6.3584597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.17614922 -1.3013619 12808.77 12808.836 15927.051 -4.6097499e-09 -1.4441427e-08 0.0056433032 -30.010119 12641.273 12641.338 15718.777 -4.5494695e-09 -1.425258e-08 0.0055695072 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4461747 -8.1785768 -12.154859) to (9.4461747 8.1785768 12.154859) with tilt (4.2346975e-14 1.3042076e-12 -2.6395078e-06) triclinic box = (-9.4461747 -8.1806296 -12.154859) to (9.4461747 8.1806296 12.154859) with tilt (4.2346975e-14 1.3042076e-12 -2.6395078e-06) triclinic box = (-9.4461747 -8.1806296 -12.15791) to (9.4461747 8.1806296 12.15791) with tilt (4.2346975e-14 1.3042076e-12 -2.6395078e-06) triclinic box = (-9.4461747 -8.1806296 -12.15791) to (9.4461747 8.1806296 12.15791) with tilt (4.2357605e-14 1.3042076e-12 -2.6395078e-06) triclinic box = (-9.4461747 -8.1806296 -12.15791) to (9.4461747 8.1806296 12.15791) with tilt (4.2357605e-14 1.3045349e-12 -2.6395078e-06) triclinic box = (-9.4461747 -8.1806296 -12.15791) to (9.4461747 8.1806296 12.15791) with tilt (4.2357605e-14 1.3045349e-12 -2.6401703e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064631 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021129296 estimated relative force accuracy = 6.3630248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.16518429 -1.3014714 12009.501 12009.565 14832.887 -4.6296237e-09 -1.5815626e-08 0.0056828996 -30.012643 11852.456 11852.519 14638.921 -4.5690833e-09 -1.5608809e-08 0.0056085858 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4485451 -8.1806296 -12.15791) to (9.4485451 8.1806296 12.15791) with tilt (4.2357605e-14 1.3045349e-12 -2.6401703e-06) triclinic box = (-9.4485451 -8.1826825 -12.15791) to (9.4485451 8.1826825 12.15791) with tilt (4.2357605e-14 1.3045349e-12 -2.6401703e-06) triclinic box = (-9.4485451 -8.1826825 -12.16096) to (9.4485451 8.1826825 12.16096) with tilt (4.2357605e-14 1.3045349e-12 -2.6401703e-06) triclinic box = (-9.4485451 -8.1826825 -12.16096) to (9.4485451 8.1826825 12.16096) with tilt (4.2368234e-14 1.3045349e-12 -2.6401703e-06) triclinic box = (-9.4485451 -8.1826825 -12.16096) to (9.4485451 8.1826825 12.16096) with tilt (4.2368234e-14 1.3048623e-12 -2.6401703e-06) triclinic box = (-9.4485451 -8.1826825 -12.16096) to (9.4485451 8.1826825 12.16096) with tilt (4.2368234e-14 1.3048623e-12 -2.6408328e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706327 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021144464 estimated relative force accuracy = 6.3675924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.15421749 -1.3015737 11211.183 11211.24 13740.065 -4.5297697e-09 -1.6919623e-08 0.0056298397 -30.015002 11064.577 11064.634 13560.39 -4.4705351e-09 -1.669837e-08 0.0055562198 Loop time of 6.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4509156 -8.1826825 -12.16096) to (9.4509156 8.1826825 12.16096) with tilt (4.2368234e-14 1.3048623e-12 -2.6408328e-06) triclinic box = (-9.4509156 -8.1847353 -12.16096) to (9.4509156 8.1847353 12.16096) with tilt (4.2368234e-14 1.3048623e-12 -2.6408328e-06) triclinic box = (-9.4509156 -8.1847353 -12.164011) to (9.4509156 8.1847353 12.164011) with tilt (4.2368234e-14 1.3048623e-12 -2.6408328e-06) triclinic box = (-9.4509156 -8.1847353 -12.164011) to (9.4509156 8.1847353 12.164011) with tilt (4.2378863e-14 1.3048623e-12 -2.6408328e-06) triclinic box = (-9.4509156 -8.1847353 -12.164011) to (9.4509156 8.1847353 12.164011) with tilt (4.2378863e-14 1.3051897e-12 -2.6408328e-06) triclinic box = (-9.4509156 -8.1847353 -12.164011) to (9.4509156 8.1847353 12.164011) with tilt (4.2378863e-14 1.3051897e-12 -2.6414954e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706191 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002115964 estimated relative force accuracy = 6.3721626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.14324886 -1.3016686 10413.862 10413.917 12648.598 -4.4448436e-09 -1.8056064e-08 0.0053044522 -30.01719 10277.683 10277.737 12483.196 -4.3867195e-09 -1.781995e-08 0.0052350873 Loop time of 1.032e-06 on 1 procs for 0 steps with 432 atoms 193.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.453286 -8.1847353 -12.164011) to (9.453286 8.1847353 12.164011) with tilt (4.2378863e-14 1.3051897e-12 -2.6414954e-06) triclinic box = (-9.453286 -8.1867882 -12.164011) to (9.453286 8.1867882 12.164011) with tilt (4.2378863e-14 1.3051897e-12 -2.6414954e-06) triclinic box = (-9.453286 -8.1867882 -12.167062) to (9.453286 8.1867882 12.167062) with tilt (4.2378863e-14 1.3051897e-12 -2.6414954e-06) triclinic box = (-9.453286 -8.1867882 -12.167062) to (9.453286 8.1867882 12.167062) with tilt (4.2389492e-14 1.3051897e-12 -2.6414954e-06) triclinic box = (-9.453286 -8.1867882 -12.167062) to (9.453286 8.1867882 12.167062) with tilt (4.2389492e-14 1.305517e-12 -2.6414954e-06) triclinic box = (-9.453286 -8.1867882 -12.167062) to (9.453286 8.1867882 12.167062) with tilt (4.2389492e-14 1.305517e-12 -2.6421579e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060549 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021174824 estimated relative force accuracy = 6.3767354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.13227856 -1.3017563 9617.5088 9617.5578 11558.451 -4.4923751e-09 -1.9308322e-08 0.0057866184 -30.019213 9491.7432 9491.7916 11407.304 -4.4336295e-09 -1.9055832e-08 0.0057109483 Loop time of 1.022e-06 on 1 procs for 0 steps with 432 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4556564 -8.1867882 -12.167062) to (9.4556564 8.1867882 12.167062) with tilt (4.2389492e-14 1.305517e-12 -2.6421579e-06) triclinic box = (-9.4556564 -8.1888411 -12.167062) to (9.4556564 8.1888411 12.167062) with tilt (4.2389492e-14 1.305517e-12 -2.6421579e-06) triclinic box = (-9.4556564 -8.1888411 -12.170113) to (9.4556564 8.1888411 12.170113) with tilt (4.2389492e-14 1.305517e-12 -2.6421579e-06) triclinic box = (-9.4556564 -8.1888411 -12.170113) to (9.4556564 8.1888411 12.170113) with tilt (4.2400122e-14 1.305517e-12 -2.6421579e-06) triclinic box = (-9.4556564 -8.1888411 -12.170113) to (9.4556564 8.1888411 12.170113) with tilt (4.2400122e-14 1.3058444e-12 -2.6421579e-06) triclinic box = (-9.4556564 -8.1888411 -12.170113) to (9.4556564 8.1888411 12.170113) with tilt (4.2400122e-14 1.3058444e-12 -2.6428204e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059188 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021190017 estimated relative force accuracy = 6.3813106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.12130623 -1.3018366 8822.0969 8822.1435 10469.7 -4.5555819e-09 -2.04215e-08 0.0058380987 -30.021067 8706.7327 8706.7787 10332.791 -4.4960098e-09 -2.0154453e-08 0.0057617554 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4580268 -8.1888411 -12.170113) to (9.4580268 8.1888411 12.170113) with tilt (4.2400122e-14 1.3058444e-12 -2.6428204e-06) triclinic box = (-9.4580268 -8.1908939 -12.170113) to (9.4580268 8.1908939 12.170113) with tilt (4.2400122e-14 1.3058444e-12 -2.6428204e-06) triclinic box = (-9.4580268 -8.1908939 -12.173164) to (9.4580268 8.1908939 12.173164) with tilt (4.2400122e-14 1.3058444e-12 -2.6428204e-06) triclinic box = (-9.4580268 -8.1908939 -12.173164) to (9.4580268 8.1908939 12.173164) with tilt (4.2410751e-14 1.3058444e-12 -2.6428204e-06) triclinic box = (-9.4580268 -8.1908939 -12.173164) to (9.4580268 8.1908939 12.173164) with tilt (4.2410751e-14 1.3061718e-12 -2.6428204e-06) triclinic box = (-9.4580268 -8.1908939 -12.173164) to (9.4580268 8.1908939 12.173164) with tilt (4.2410751e-14 1.3061718e-12 -2.6434829e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057828 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021205218 estimated relative force accuracy = 6.3858885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.11033228 -1.3019098 8027.6766 8027.7179 9382.2291 -4.4926984e-09 -2.1995983e-08 0.005596894 -30.022755 7922.7008 7922.7416 9259.5402 -4.4339486e-09 -2.1708347e-08 0.0055237049 Loop time of 6.72e-07 on 1 procs for 0 steps with 432 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4603973 -8.1908939 -12.173164) to (9.4603973 8.1908939 12.173164) with tilt (4.2410751e-14 1.3061718e-12 -2.6434829e-06) triclinic box = (-9.4603973 -8.1929468 -12.173164) to (9.4603973 8.1929468 12.173164) with tilt (4.2410751e-14 1.3061718e-12 -2.6434829e-06) triclinic box = (-9.4603973 -8.1929468 -12.176215) to (9.4603973 8.1929468 12.176215) with tilt (4.2410751e-14 1.3061718e-12 -2.6434829e-06) triclinic box = (-9.4603973 -8.1929468 -12.176215) to (9.4603973 8.1929468 12.176215) with tilt (4.242138e-14 1.3061718e-12 -2.6434829e-06) triclinic box = (-9.4603973 -8.1929468 -12.176215) to (9.4603973 8.1929468 12.176215) with tilt (4.242138e-14 1.3064991e-12 -2.6434829e-06) triclinic box = (-9.4603973 -8.1929468 -12.176215) to (9.4603973 8.1929468 12.176215) with tilt (4.242138e-14 1.3064991e-12 -2.6441455e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056468 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021220428 estimated relative force accuracy = 6.3904689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.099356433 -1.3019756 7234.2232 7234.2613 8296.1326 -4.482766e-09 -2.4406269e-08 0.0054923133 -30.024271 7139.6232 7139.6607 8187.6463 -4.4241461e-09 -2.4087114e-08 0.0054204918 Loop time of 8.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4627677 -8.1929468 -12.176215) to (9.4627677 8.1929468 12.176215) with tilt (4.242138e-14 1.3064991e-12 -2.6441455e-06) triclinic box = (-9.4627677 -8.1949996 -12.176215) to (9.4627677 8.1949996 12.176215) with tilt (4.242138e-14 1.3064991e-12 -2.6441455e-06) triclinic box = (-9.4627677 -8.1949996 -12.179266) to (9.4627677 8.1949996 12.179266) with tilt (4.242138e-14 1.3064991e-12 -2.6441455e-06) triclinic box = (-9.4627677 -8.1949996 -12.179266) to (9.4627677 8.1949996 12.179266) with tilt (4.2432009e-14 1.3064991e-12 -2.6441455e-06) triclinic box = (-9.4627677 -8.1949996 -12.179266) to (9.4627677 8.1949996 12.179266) with tilt (4.2432009e-14 1.3068265e-12 -2.6441455e-06) triclinic box = (-9.4627677 -8.1949996 -12.179266) to (9.4627677 8.1949996 12.179266) with tilt (4.2432009e-14 1.3068265e-12 -2.644808e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055107 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021235646 estimated relative force accuracy = 6.3950518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.088378839 -1.3020342 6441.7154 6441.7486 7211.3888 -4.4856331e-09 -2.5991413e-08 0.0052635226 -30.025623 6357.4788 6357.5116 7117.0874 -4.4269757e-09 -2.565153e-08 0.0051946929 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4651381 -8.1949996 -12.179266) to (9.4651381 8.1949996 12.179266) with tilt (4.2432009e-14 1.3068265e-12 -2.644808e-06) triclinic box = (-9.4651381 -8.1970525 -12.179266) to (9.4651381 8.1970525 12.179266) with tilt (4.2432009e-14 1.3068265e-12 -2.644808e-06) triclinic box = (-9.4651381 -8.1970525 -12.182317) to (9.4651381 8.1970525 12.182317) with tilt (4.2432009e-14 1.3068265e-12 -2.644808e-06) triclinic box = (-9.4651381 -8.1970525 -12.182317) to (9.4651381 8.1970525 12.182317) with tilt (4.2442639e-14 1.3068265e-12 -2.644808e-06) triclinic box = (-9.4651381 -8.1970525 -12.182317) to (9.4651381 8.1970525 12.182317) with tilt (4.2442639e-14 1.3071538e-12 -2.644808e-06) triclinic box = (-9.4651381 -8.1970525 -12.182317) to (9.4651381 8.1970525 12.182317) with tilt (4.2442639e-14 1.3071538e-12 -2.6454705e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053747 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021250873 estimated relative force accuracy = 6.3996373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.077399543 -1.3020854 5650.1914 5650.2199 6127.9254 -4.4881121e-09 -2.7478496e-08 0.0053830047 -30.026803 5576.3054 5576.3334 6047.7922 -4.4294223e-09 -2.7119167e-08 0.0053126125 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4675086 -8.1970525 -12.182317) to (9.4675086 8.1970525 12.182317) with tilt (4.2442639e-14 1.3071538e-12 -2.6454705e-06) triclinic box = (-9.4675086 -8.1991053 -12.182317) to (9.4675086 8.1991053 12.182317) with tilt (4.2442639e-14 1.3071538e-12 -2.6454705e-06) triclinic box = (-9.4675086 -8.1991053 -12.185368) to (9.4675086 8.1991053 12.185368) with tilt (4.2442639e-14 1.3071538e-12 -2.6454705e-06) triclinic box = (-9.4675086 -8.1991053 -12.185368) to (9.4675086 8.1991053 12.185368) with tilt (4.2453268e-14 1.3071538e-12 -2.6454705e-06) triclinic box = (-9.4675086 -8.1991053 -12.185368) to (9.4675086 8.1991053 12.185368) with tilt (4.2453268e-14 1.3074812e-12 -2.6454705e-06) triclinic box = (-9.4675086 -8.1991053 -12.185368) to (9.4675086 8.1991053 12.185368) with tilt (4.2453268e-14 1.3074812e-12 -2.6461331e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052387 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021266108 estimated relative force accuracy = 6.4042254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.066418357 -1.3021297 4859.5988 4859.6233 5045.8042 -4.5675956e-09 -2.8606153e-08 0.0055470396 -30.027824 4796.0511 4796.0753 4979.8216 -4.5078664e-09 -2.8232078e-08 0.0054745024 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.469879 -8.1991053 -12.185368) to (9.469879 8.1991053 12.185368) with tilt (4.2453268e-14 1.3074812e-12 -2.6461331e-06) triclinic box = (-9.469879 -8.2011582 -12.185368) to (9.469879 8.2011582 12.185368) with tilt (4.2453268e-14 1.3074812e-12 -2.6461331e-06) triclinic box = (-9.469879 -8.2011582 -12.188419) to (9.469879 8.2011582 12.188419) with tilt (4.2453268e-14 1.3074812e-12 -2.6461331e-06) triclinic box = (-9.469879 -8.2011582 -12.188419) to (9.469879 8.2011582 12.188419) with tilt (4.2463897e-14 1.3074812e-12 -2.6461331e-06) triclinic box = (-9.469879 -8.2011582 -12.188419) to (9.469879 8.2011582 12.188419) with tilt (4.2463897e-14 1.3078086e-12 -2.6461331e-06) triclinic box = (-9.469879 -8.2011582 -12.188419) to (9.469879 8.2011582 12.188419) with tilt (4.2463897e-14 1.3078086e-12 -2.6467956e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051027 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021281352 estimated relative force accuracy = 6.408816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.05543544 -1.3021663 4069.986 4070.0073 3965.0526 -4.644837e-09 -2.979531e-08 0.0053573637 -30.028667 4016.7638 4016.7849 3913.2027 -4.5840977e-09 -2.9405685e-08 0.0052873068 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4722494 -8.2011582 -12.188419) to (9.4722494 8.2011582 12.188419) with tilt (4.2463897e-14 1.3078086e-12 -2.6467956e-06) triclinic box = (-9.4722494 -8.203211 -12.188419) to (9.4722494 8.203211 12.188419) with tilt (4.2463897e-14 1.3078086e-12 -2.6467956e-06) triclinic box = (-9.4722494 -8.203211 -12.19147) to (9.4722494 8.203211 12.19147) with tilt (4.2463897e-14 1.3078086e-12 -2.6467956e-06) triclinic box = (-9.4722494 -8.203211 -12.19147) to (9.4722494 8.203211 12.19147) with tilt (4.2474526e-14 1.3078086e-12 -2.6467956e-06) triclinic box = (-9.4722494 -8.203211 -12.19147) to (9.4722494 8.203211 12.19147) with tilt (4.2474526e-14 1.3081359e-12 -2.6467956e-06) triclinic box = (-9.4722494 -8.203211 -12.19147) to (9.4722494 8.203211 12.19147) with tilt (4.2474526e-14 1.3081359e-12 -2.6474581e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049667 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021296604 estimated relative force accuracy = 6.4134092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.044450909 -1.3021959 3281.3051 3281.3247 2885.577 -4.780795e-09 -3.1638503e-08 0.0054025902 -30.029351 3238.3964 3238.4157 2847.8431 -4.7182779e-09 -3.1224775e-08 0.005331942 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4746199 -8.203211 -12.19147) to (9.4746199 8.203211 12.19147) with tilt (4.2474526e-14 1.3081359e-12 -2.6474581e-06) triclinic box = (-9.4746199 -8.2052639 -12.19147) to (9.4746199 8.2052639 12.19147) with tilt (4.2474526e-14 1.3081359e-12 -2.6474581e-06) triclinic box = (-9.4746199 -8.2052639 -12.194521) to (9.4746199 8.2052639 12.194521) with tilt (4.2474526e-14 1.3081359e-12 -2.6474581e-06) triclinic box = (-9.4746199 -8.2052639 -12.194521) to (9.4746199 8.2052639 12.194521) with tilt (4.2485156e-14 1.3081359e-12 -2.6474581e-06) triclinic box = (-9.4746199 -8.2052639 -12.194521) to (9.4746199 8.2052639 12.194521) with tilt (4.2485156e-14 1.3084633e-12 -2.6474581e-06) triclinic box = (-9.4746199 -8.2052639 -12.194521) to (9.4746199 8.2052639 12.194521) with tilt (4.2485156e-14 1.3084633e-12 -2.6481206e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048307 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021311865 estimated relative force accuracy = 6.4180049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.033464488 -1.3022181 2493.6095 2493.623 1807.4259 -4.8800338e-09 -3.327931e-08 0.0052962828 -30.029864 2461.0012 2461.0145 1783.7906 -4.8162189e-09 -3.2844126e-08 0.0052270247 Loop time of 5.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4769903 -8.2052639 -12.194521) to (9.4769903 8.2052639 12.194521) with tilt (4.2485156e-14 1.3084633e-12 -2.6481206e-06) triclinic box = (-9.4769903 -8.2073168 -12.194521) to (9.4769903 8.2073168 12.194521) with tilt (4.2485156e-14 1.3084633e-12 -2.6481206e-06) triclinic box = (-9.4769903 -8.2073168 -12.197571) to (9.4769903 8.2073168 12.197571) with tilt (4.2485156e-14 1.3084633e-12 -2.6481206e-06) triclinic box = (-9.4769903 -8.2073168 -12.197571) to (9.4769903 8.2073168 12.197571) with tilt (4.2495785e-14 1.3084633e-12 -2.6481206e-06) triclinic box = (-9.4769903 -8.2073168 -12.197571) to (9.4769903 8.2073168 12.197571) with tilt (4.2495785e-14 1.3087906e-12 -2.6481206e-06) triclinic box = (-9.4769903 -8.2073168 -12.197571) to (9.4769903 8.2073168 12.197571) with tilt (4.2495785e-14 1.3087906e-12 -2.6487832e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046947 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021327134 estimated relative force accuracy = 6.4226032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.022476323 -1.302233 1706.8493 1706.857 730.61834 -4.9810697e-09 -3.5298645e-08 0.0056851813 -30.030207 1684.5292 1684.5369 721.06424 -4.9159336e-09 -3.4837054e-08 0.0056108377 Loop time of 5.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4793607 -8.2073168 -12.197571) to (9.4793607 8.2073168 12.197571) with tilt (4.2495785e-14 1.3087906e-12 -2.6487832e-06) triclinic box = (-9.4793607 -8.2093696 -12.197571) to (9.4793607 8.2093696 12.197571) with tilt (4.2495785e-14 1.3087906e-12 -2.6487832e-06) triclinic box = (-9.4793607 -8.2093696 -12.200622) to (9.4793607 8.2093696 12.200622) with tilt (4.2495785e-14 1.3087906e-12 -2.6487832e-06) triclinic box = (-9.4793607 -8.2093696 -12.200622) to (9.4793607 8.2093696 12.200622) with tilt (4.2506414e-14 1.3087906e-12 -2.6487832e-06) triclinic box = (-9.4793607 -8.2093696 -12.200622) to (9.4793607 8.2093696 12.200622) with tilt (4.2506414e-14 1.309118e-12 -2.6487832e-06) triclinic box = (-9.4793607 -8.2093696 -12.200622) to (9.4793607 8.2093696 12.200622) with tilt (4.2506414e-14 1.309118e-12 -2.6494457e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045587 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021342412 estimated relative force accuracy = 6.427204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.011486454 -1.3022408 921.01705 921.02132 -344.8713 -4.9184094e-09 -3.7005904e-08 0.0052799577 -30.030386 908.97316 908.97737 -340.36151 -4.8540927e-09 -3.6521988e-08 0.0052109131 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 atoms 27375.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4817312 -8.2093696 -12.200622) to (9.4817312 8.2093696 12.200622) with tilt (4.2506414e-14 1.309118e-12 -2.6494457e-06) triclinic box = (-9.4817312 -8.2114225 -12.200622) to (9.4817312 8.2114225 12.200622) with tilt (4.2506414e-14 1.309118e-12 -2.6494457e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2506414e-14 1.309118e-12 -2.6494457e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2517044e-14 1.309118e-12 -2.6494457e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6494457e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044228 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021357698 estimated relative force accuracy = 6.4318075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.0004949544 -1.3022414 136.15919 136.16025 -1419.0974 -4.9340908e-09 -3.8170149e-08 0.0054428382 -30.0304 134.37868 134.37972 -1400.5402 -4.869569e-09 -3.7671008e-08 0.0053716637 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4841016 -8.2114225 -12.203673) to (9.4841016 8.2114225 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4841016 -8.2134753 -12.203673) to (9.4841016 8.2134753 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4841016 -8.2134753 -12.206724) to (9.4841016 8.2134753 12.206724) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4841016 -8.2134753 -12.206724) to (9.4841016 8.2134753 12.206724) with tilt (4.2527673e-14 1.3094454e-12 -2.6501082e-06) triclinic box = (-9.4841016 -8.2134753 -12.206724) to (9.4841016 8.2134753 12.206724) with tilt (4.2527673e-14 1.3097727e-12 -2.6501082e-06) triclinic box = (-9.4841016 -8.2134753 -12.206724) to (9.4841016 8.2134753 12.206724) with tilt (4.2527673e-14 1.3097727e-12 -2.6507707e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042868 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021372993 estimated relative force accuracy = 6.4364134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.010537692 -1.3022344 -647.7524 -647.75522 -2491.9524 -5.0629393e-09 -3.9030455e-08 0.0054210597 -30.030238 -639.28192 -639.2847 -2459.3658 -4.9967326e-09 -3.8520064e-08 0.0053501699 Loop time of 2.685e-06 on 1 procs for 0 steps with 432 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 | | 2.685e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.486472 -8.2134753 -12.206724) to (9.486472 8.2134753 12.206724) with tilt (4.2527673e-14 1.3097727e-12 -2.6507707e-06) triclinic box = (-9.486472 -8.2155282 -12.206724) to (9.486472 8.2155282 12.206724) with tilt (4.2527673e-14 1.3097727e-12 -2.6507707e-06) triclinic box = (-9.486472 -8.2155282 -12.209775) to (9.486472 8.2155282 12.209775) with tilt (4.2527673e-14 1.3097727e-12 -2.6507707e-06) triclinic box = (-9.486472 -8.2155282 -12.209775) to (9.486472 8.2155282 12.209775) with tilt (4.2538302e-14 1.3097727e-12 -2.6507707e-06) triclinic box = (-9.486472 -8.2155282 -12.209775) to (9.486472 8.2155282 12.209775) with tilt (4.2538302e-14 1.3101001e-12 -2.6507707e-06) triclinic box = (-9.486472 -8.2155282 -12.209775) to (9.486472 8.2155282 12.209775) with tilt (4.2538302e-14 1.3101001e-12 -2.6514333e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041509 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021388296 estimated relative force accuracy = 6.4410219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.021532425 -1.3022206 -1430.7746 -1430.7816 -3563.5373 -5.1639926e-09 -4.0195363e-08 0.005264127 -30.029921 -1412.0647 -1412.0716 -3516.9379 -5.0964644e-09 -3.9669739e-08 0.0051952894 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4888425 -8.2155282 -12.209775) to (9.4888425 8.2155282 12.209775) with tilt (4.2538302e-14 1.3101001e-12 -2.6514333e-06) triclinic box = (-9.4888425 -8.217581 -12.209775) to (9.4888425 8.217581 12.209775) with tilt (4.2538302e-14 1.3101001e-12 -2.6514333e-06) triclinic box = (-9.4888425 -8.217581 -12.212826) to (9.4888425 8.217581 12.212826) with tilt (4.2538302e-14 1.3101001e-12 -2.6514333e-06) triclinic box = (-9.4888425 -8.217581 -12.212826) to (9.4888425 8.217581 12.212826) with tilt (4.2548931e-14 1.3101001e-12 -2.6514333e-06) triclinic box = (-9.4888425 -8.217581 -12.212826) to (9.4888425 8.217581 12.212826) with tilt (4.2548931e-14 1.3104275e-12 -2.6514333e-06) triclinic box = (-9.4888425 -8.217581 -12.212826) to (9.4888425 8.217581 12.212826) with tilt (4.2548931e-14 1.3104275e-12 -2.6520958e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040149 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021403608 estimated relative force accuracy = 6.445633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.032528804 -1.3021991 -2212.7669 -2212.777 -4633.8075 -5.2427275e-09 -4.1792638e-08 0.0051824705 -30.029425 -2183.8312 -2183.8411 -4573.2125 -5.1741698e-09 -4.1246127e-08 0.0051147007 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4912129 -8.217581 -12.212826) to (9.4912129 8.217581 12.212826) with tilt (4.2548931e-14 1.3104275e-12 -2.6520958e-06) triclinic box = (-9.4912129 -8.2196339 -12.212826) to (9.4912129 8.2196339 12.212826) with tilt (4.2548931e-14 1.3104275e-12 -2.6520958e-06) triclinic box = (-9.4912129 -8.2196339 -12.215877) to (9.4912129 8.2196339 12.215877) with tilt (4.2548931e-14 1.3104275e-12 -2.6520958e-06) triclinic box = (-9.4912129 -8.2196339 -12.215877) to (9.4912129 8.2196339 12.215877) with tilt (4.2559561e-14 1.3104275e-12 -2.6520958e-06) triclinic box = (-9.4912129 -8.2196339 -12.215877) to (9.4912129 8.2196339 12.215877) with tilt (4.2559561e-14 1.3107548e-12 -2.6520958e-06) triclinic box = (-9.4912129 -8.2196339 -12.215877) to (9.4912129 8.2196339 12.215877) with tilt (4.2559561e-14 1.3107548e-12 -2.6527583e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703879 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021418928 estimated relative force accuracy = 6.4502466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.043527026 -1.3021706 -2993.8712 -2993.8854 -5702.7649 -5.3637552e-09 -4.3299368e-08 0.0050756459 -30.028768 -2954.7211 -2954.7351 -5628.1914 -5.2936148e-09 -4.2733154e-08 0.005009273 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4935833 -8.2196339 -12.215877) to (9.4935833 8.2196339 12.215877) with tilt (4.2559561e-14 1.3107548e-12 -2.6527583e-06) triclinic box = (-9.4935833 -8.2216867 -12.215877) to (9.4935833 8.2216867 12.215877) with tilt (4.2559561e-14 1.3107548e-12 -2.6527583e-06) triclinic box = (-9.4935833 -8.2216867 -12.218928) to (9.4935833 8.2216867 12.218928) with tilt (4.2559561e-14 1.3107548e-12 -2.6527583e-06) triclinic box = (-9.4935833 -8.2216867 -12.218928) to (9.4935833 8.2216867 12.218928) with tilt (4.257019e-14 1.3107548e-12 -2.6527583e-06) triclinic box = (-9.4935833 -8.2216867 -12.218928) to (9.4935833 8.2216867 12.218928) with tilt (4.257019e-14 1.3110822e-12 -2.6527583e-06) triclinic box = (-9.4935833 -8.2216867 -12.218928) to (9.4935833 8.2216867 12.218928) with tilt (4.257019e-14 1.3110822e-12 -2.6534208e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037431 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021434257 estimated relative force accuracy = 6.4548628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.054526874 -1.3021348 -3774.0577 -3774.0751 -6770.4477 -5.5118704e-09 -4.477051e-08 0.0052014438 -30.027943 -3724.7053 -3724.7225 -6681.9124 -5.4397931e-09 -4.4185058e-08 0.0051334259 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4959538 -8.2216867 -12.218928) to (9.4959538 8.2216867 12.218928) with tilt (4.257019e-14 1.3110822e-12 -2.6534208e-06) triclinic box = (-9.4959538 -8.2237396 -12.218928) to (9.4959538 8.2237396 12.218928) with tilt (4.257019e-14 1.3110822e-12 -2.6534208e-06) triclinic box = (-9.4959538 -8.2237396 -12.221979) to (9.4959538 8.2237396 12.221979) with tilt (4.257019e-14 1.3110822e-12 -2.6534208e-06) triclinic box = (-9.4959538 -8.2237396 -12.221979) to (9.4959538 8.2237396 12.221979) with tilt (4.2580819e-14 1.3110822e-12 -2.6534208e-06) triclinic box = (-9.4959538 -8.2237396 -12.221979) to (9.4959538 8.2237396 12.221979) with tilt (4.2580819e-14 1.3114095e-12 -2.6534208e-06) triclinic box = (-9.4959538 -8.2237396 -12.221979) to (9.4959538 8.2237396 12.221979) with tilt (4.2580819e-14 1.3114095e-12 -2.6540834e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036072 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021449594 estimated relative force accuracy = 6.4594816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.06552842 -1.3020919 -4553.2759 -4553.2969 -7836.8192 -5.5672638e-09 -4.5934676e-08 0.0053328293 -30.026952 -4493.7339 -4493.7547 -7734.3392 -5.4944621e-09 -4.5334e-08 0.0052630934 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4983242 -8.2237396 -12.221979) to (9.4983242 8.2237396 12.221979) with tilt (4.2580819e-14 1.3114095e-12 -2.6540834e-06) triclinic box = (-9.4983242 -8.2257925 -12.221979) to (9.4983242 8.2257925 12.221979) with tilt (4.2580819e-14 1.3114095e-12 -2.6540834e-06) triclinic box = (-9.4983242 -8.2257925 -12.22503) to (9.4983242 8.2257925 12.22503) with tilt (4.2580819e-14 1.3114095e-12 -2.6540834e-06) triclinic box = (-9.4983242 -8.2257925 -12.22503) to (9.4983242 8.2257925 12.22503) with tilt (4.2591448e-14 1.3114095e-12 -2.6540834e-06) triclinic box = (-9.4983242 -8.2257925 -12.22503) to (9.4983242 8.2257925 12.22503) with tilt (4.2591448e-14 1.3117369e-12 -2.6540834e-06) triclinic box = (-9.4983242 -8.2257925 -12.22503) to (9.4983242 8.2257925 12.22503) with tilt (4.2591448e-14 1.3117369e-12 -2.6547459e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034713 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002146494 estimated relative force accuracy = 6.4641029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.076531609 -1.3020415 -5331.5503 -5331.5747 -8901.8796 -5.4690255e-09 -4.718051e-08 0.0051646091 -30.02579 -5261.831 -5261.8551 -8785.4721 -5.3975085e-09 -4.6563543e-08 0.0050970729 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5006946 -8.2257925 -12.22503) to (9.5006946 8.2257925 12.22503) with tilt (4.2591448e-14 1.3117369e-12 -2.6547459e-06) triclinic box = (-9.5006946 -8.2278453 -12.22503) to (9.5006946 8.2278453 12.22503) with tilt (4.2591448e-14 1.3117369e-12 -2.6547459e-06) triclinic box = (-9.5006946 -8.2278453 -12.228081) to (9.5006946 8.2278453 12.228081) with tilt (4.2591448e-14 1.3117369e-12 -2.6547459e-06) triclinic box = (-9.5006946 -8.2278453 -12.228081) to (9.5006946 8.2278453 12.228081) with tilt (4.2602078e-14 1.3117369e-12 -2.6547459e-06) triclinic box = (-9.5006946 -8.2278453 -12.228081) to (9.5006946 8.2278453 12.228081) with tilt (4.2602078e-14 1.3120643e-12 -2.6547459e-06) triclinic box = (-9.5006946 -8.2278453 -12.228081) to (9.5006946 8.2278453 12.228081) with tilt (4.2602078e-14 1.3120643e-12 -2.6554084e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033354 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021480294 estimated relative force accuracy = 6.4687268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.087536491 -1.301984 -6108.9321 -6108.9607 -9965.6814 -5.359589e-09 -4.8780145e-08 0.0052202262 -30.024465 -6029.0472 -6029.0754 -9835.3628 -5.2895031e-09 -4.814226e-08 0.0051519626 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5030651 -8.2278453 -12.228081) to (9.5030651 8.2278453 12.228081) with tilt (4.2602078e-14 1.3120643e-12 -2.6554084e-06) triclinic box = (-9.5030651 -8.2298982 -12.228081) to (9.5030651 8.2298982 12.228081) with tilt (4.2602078e-14 1.3120643e-12 -2.6554084e-06) triclinic box = (-9.5030651 -8.2298982 -12.231132) to (9.5030651 8.2298982 12.231132) with tilt (4.2602078e-14 1.3120643e-12 -2.6554084e-06) triclinic box = (-9.5030651 -8.2298982 -12.231132) to (9.5030651 8.2298982 12.231132) with tilt (4.2612707e-14 1.3120643e-12 -2.6554084e-06) triclinic box = (-9.5030651 -8.2298982 -12.231132) to (9.5030651 8.2298982 12.231132) with tilt (4.2612707e-14 1.3123916e-12 -2.6554084e-06) triclinic box = (-9.5030651 -8.2298982 -12.231132) to (9.5030651 8.2298982 12.231132) with tilt (4.2612707e-14 1.3123916e-12 -2.656071e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031995 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021495657 estimated relative force accuracy = 6.4733533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.098543104 -1.3019192 -6885.3586 -6885.3905 -11028.173 -5.3458006e-09 -5.0495793e-08 0.0053598534 -30.022971 -6795.3206 -6795.3521 -10883.961 -5.275895e-09 -4.9835473e-08 0.005289764 Loop time of 1.453e-06 on 1 procs for 0 steps with 432 atoms 275.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.453e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5054355 -8.2298982 -12.231132) to (9.5054355 8.2298982 12.231132) with tilt (4.2612707e-14 1.3123916e-12 -2.656071e-06) triclinic box = (-9.5054355 -8.231951 -12.231132) to (9.5054355 8.231951 12.231132) with tilt (4.2612707e-14 1.3123916e-12 -2.656071e-06) triclinic box = (-9.5054355 -8.231951 -12.234182) to (9.5054355 8.231951 12.234182) with tilt (4.2612707e-14 1.3123916e-12 -2.656071e-06) triclinic box = (-9.5054355 -8.231951 -12.234182) to (9.5054355 8.231951 12.234182) with tilt (4.2623336e-14 1.3123916e-12 -2.656071e-06) triclinic box = (-9.5054355 -8.231951 -12.234182) to (9.5054355 8.231951 12.234182) with tilt (4.2623336e-14 1.312719e-12 -2.656071e-06) triclinic box = (-9.5054355 -8.231951 -12.234182) to (9.5054355 8.231951 12.234182) with tilt (4.2623336e-14 1.312719e-12 -2.6567335e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030636 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021511028 estimated relative force accuracy = 6.4779823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.10955123 -1.3018472 -7660.8469 -7660.8842 -12089.37 -5.3704815e-09 -5.2371089e-08 0.0049924061 -30.021309 -7560.668 -7560.7048 -11931.281 -5.3002532e-09 -5.1686246e-08 0.0049271217 Loop time of 6.12e-07 on 1 procs for 0 steps with 432 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5078059 -8.231951 -12.234182) to (9.5078059 8.231951 12.234182) with tilt (4.2623336e-14 1.312719e-12 -2.6567335e-06) triclinic box = (-9.5078059 -8.2340039 -12.234182) to (9.5078059 8.2340039 12.234182) with tilt (4.2623336e-14 1.312719e-12 -2.6567335e-06) triclinic box = (-9.5078059 -8.2340039 -12.237233) to (9.5078059 8.2340039 12.237233) with tilt (4.2623336e-14 1.312719e-12 -2.6567335e-06) triclinic box = (-9.5078059 -8.2340039 -12.237233) to (9.5078059 8.2340039 12.237233) with tilt (4.2633965e-14 1.312719e-12 -2.6567335e-06) triclinic box = (-9.5078059 -8.2340039 -12.237233) to (9.5078059 8.2340039 12.237233) with tilt (4.2633965e-14 1.3130463e-12 -2.6567335e-06) triclinic box = (-9.5078059 -8.2340039 -12.237233) to (9.5078059 8.2340039 12.237233) with tilt (4.2633965e-14 1.3130463e-12 -2.657396e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029278 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021526408 estimated relative force accuracy = 6.4826138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.12056113 -1.3017679 -8435.4316 -8435.4713 -13149.298 -5.4587126e-09 -5.3324707e-08 0.0050618481 -30.019482 -8325.1237 -8325.1629 -12977.348 -5.3873304e-09 -5.2627394e-08 0.0049956556 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5101764 -8.2340039 -12.237233) to (9.5101764 8.2340039 12.237233) with tilt (4.2633965e-14 1.3130463e-12 -2.657396e-06) triclinic box = (-9.5101764 -8.2360567 -12.237233) to (9.5101764 8.2360567 12.237233) with tilt (4.2633965e-14 1.3130463e-12 -2.657396e-06) triclinic box = (-9.5101764 -8.2360567 -12.240284) to (9.5101764 8.2360567 12.240284) with tilt (4.2633965e-14 1.3130463e-12 -2.657396e-06) triclinic box = (-9.5101764 -8.2360567 -12.240284) to (9.5101764 8.2360567 12.240284) with tilt (4.2644595e-14 1.3130463e-12 -2.657396e-06) triclinic box = (-9.5101764 -8.2360567 -12.240284) to (9.5101764 8.2360567 12.240284) with tilt (4.2644595e-14 1.3133737e-12 -2.657396e-06) triclinic box = (-9.5101764 -8.2360567 -12.240284) to (9.5101764 8.2360567 12.240284) with tilt (4.2644595e-14 1.3133737e-12 -2.6580585e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027919 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021541796 estimated relative force accuracy = 6.487248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.1315726 -1.3016815 -9209.0869 -9209.1312 -14207.964 -5.5494273e-09 -5.4032081e-08 0.0049604945 -30.017489 -9088.6621 -9088.7059 -14022.17 -5.4768589e-09 -5.3325518e-08 0.0048956274 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5125468 -8.2360567 -12.240284) to (9.5125468 8.2360567 12.240284) with tilt (4.2644595e-14 1.3133737e-12 -2.6580585e-06) triclinic box = (-9.5125468 -8.2381096 -12.240284) to (9.5125468 8.2381096 12.240284) with tilt (4.2644595e-14 1.3133737e-12 -2.6580585e-06) triclinic box = (-9.5125468 -8.2381096 -12.243335) to (9.5125468 8.2381096 12.243335) with tilt (4.2644595e-14 1.3133737e-12 -2.6580585e-06) triclinic box = (-9.5125468 -8.2381096 -12.243335) to (9.5125468 8.2381096 12.243335) with tilt (4.2655224e-14 1.3133737e-12 -2.6580585e-06) triclinic box = (-9.5125468 -8.2381096 -12.243335) to (9.5125468 8.2381096 12.243335) with tilt (4.2655224e-14 1.3137011e-12 -2.6580585e-06) triclinic box = (-9.5125468 -8.2381096 -12.243335) to (9.5125468 8.2381096 12.243335) with tilt (4.2655224e-14 1.3137011e-12 -2.6587211e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27026561 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021557193 estimated relative force accuracy = 6.4918847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.14258576 -1.3015877 -9981.8155 -9981.8634 -15265.313 -5.6950237e-09 -5.4902968e-08 0.0052739694 -30.015325 -9851.286 -9851.3332 -15065.693 -5.6205514e-09 -5.4185016e-08 0.0052050031 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5149172 -8.2381096 -12.243335) to (9.5149172 8.2381096 12.243335) with tilt (4.2655224e-14 1.3137011e-12 -2.6587211e-06) triclinic box = (-9.5149172 -8.2401624 -12.243335) to (9.5149172 8.2401624 12.243335) with tilt (4.2655224e-14 1.3137011e-12 -2.6587211e-06) triclinic box = (-9.5149172 -8.2401624 -12.246386) to (9.5149172 8.2401624 12.246386) with tilt (4.2655224e-14 1.3137011e-12 -2.6587211e-06) triclinic box = (-9.5149172 -8.2401624 -12.246386) to (9.5149172 8.2401624 12.246386) with tilt (4.2665853e-14 1.3137011e-12 -2.6587211e-06) triclinic box = (-9.5149172 -8.2401624 -12.246386) to (9.5149172 8.2401624 12.246386) with tilt (4.2665853e-14 1.3140284e-12 -2.6587211e-06) triclinic box = (-9.5149172 -8.2401624 -12.246386) to (9.5149172 8.2401624 12.246386) with tilt (4.2665853e-14 1.3140284e-12 -2.6593836e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025202 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021572598 estimated relative force accuracy = 6.4965239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.15360056 -1.3014867 -10753.621 -10753.671 -16321.381 -5.8772854e-09 -5.5927661e-08 0.0050379137 -30.012997 -10612.999 -10613.048 -16107.951 -5.8004297e-09 -5.519631e-08 0.0049720342 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5172877 -8.2401624 -12.246386) to (9.5172877 8.2401624 12.246386) with tilt (4.2665853e-14 1.3140284e-12 -2.6593836e-06) triclinic box = (-9.5172877 -8.2422153 -12.246386) to (9.5172877 8.2422153 12.246386) with tilt (4.2665853e-14 1.3140284e-12 -2.6593836e-06) triclinic box = (-9.5172877 -8.2422153 -12.249437) to (9.5172877 8.2422153 12.249437) with tilt (4.2665853e-14 1.3140284e-12 -2.6593836e-06) triclinic box = (-9.5172877 -8.2422153 -12.249437) to (9.5172877 8.2422153 12.249437) with tilt (4.2676482e-14 1.3140284e-12 -2.6593836e-06) triclinic box = (-9.5172877 -8.2422153 -12.249437) to (9.5172877 8.2422153 12.249437) with tilt (4.2676482e-14 1.3143558e-12 -2.6593836e-06) triclinic box = (-9.5172877 -8.2422153 -12.249437) to (9.5172877 8.2422153 12.249437) with tilt (4.2676482e-14 1.3143558e-12 -2.6600461e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023844 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021588012 estimated relative force accuracy = 6.5011657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.16461695 -1.3013784 -11524.507 -11524.561 -17376.23 -6.0670772e-09 -5.7010161e-08 0.0051686353 -30.0105 -11373.804 -11373.858 -17149.006 -5.9877397e-09 -5.6264655e-08 0.0051010464 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 atoms 151.1% 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5196581 -8.2422153 -12.249437) to (9.5196581 8.2422153 12.249437) with tilt (4.2676482e-14 1.3143558e-12 -2.6600461e-06) triclinic box = (-9.5196581 -8.2442682 -12.249437) to (9.5196581 8.2442682 12.249437) with tilt (4.2676482e-14 1.3143558e-12 -2.6600461e-06) triclinic box = (-9.5196581 -8.2442682 -12.252488) to (9.5196581 8.2442682 12.252488) with tilt (4.2676482e-14 1.3143558e-12 -2.6600461e-06) triclinic box = (-9.5196581 -8.2442682 -12.252488) to (9.5196581 8.2442682 12.252488) with tilt (4.2687112e-14 1.3143558e-12 -2.6600461e-06) triclinic box = (-9.5196581 -8.2442682 -12.252488) to (9.5196581 8.2442682 12.252488) with tilt (4.2687112e-14 1.3146832e-12 -2.6600461e-06) triclinic box = (-9.5196581 -8.2442682 -12.252488) to (9.5196581 8.2442682 12.252488) with tilt (4.2687112e-14 1.3146832e-12 -2.6607086e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022486 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021603434 estimated relative force accuracy = 6.5058101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.17563497 -1.3012631 -12294.49 -12294.549 -18429.761 -6.1882487e-09 -5.8338645e-08 0.0047913116 -30.00784 -12133.718 -12133.777 -18188.76 -6.1073266e-09 -5.7575766e-08 0.0047286569 Loop time of 8.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5220285 -8.2442682 -12.252488) to (9.5220285 8.2442682 12.252488) with tilt (4.2687112e-14 1.3146832e-12 -2.6607086e-06) triclinic box = (-9.5220285 -8.246321 -12.252488) to (9.5220285 8.246321 12.252488) with tilt (4.2687112e-14 1.3146832e-12 -2.6607086e-06) triclinic box = (-9.5220285 -8.246321 -12.255539) to (9.5220285 8.246321 12.255539) with tilt (4.2687112e-14 1.3146832e-12 -2.6607086e-06) triclinic box = (-9.5220285 -8.246321 -12.255539) to (9.5220285 8.246321 12.255539) with tilt (4.2697741e-14 1.3146832e-12 -2.6607086e-06) triclinic box = (-9.5220285 -8.246321 -12.255539) to (9.5220285 8.246321 12.255539) with tilt (4.2697741e-14 1.3150105e-12 -2.6607086e-06) triclinic box = (-9.5220285 -8.246321 -12.255539) to (9.5220285 8.246321 12.255539) with tilt (4.2697741e-14 1.3150105e-12 -2.6613712e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021128 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021618865 estimated relative force accuracy = 6.5104571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.18665461 -1.3011403 -13063.544 -13063.606 -19482.025 -6.2777109e-09 -5.9565468e-08 0.0051353532 -30.005009 -12892.716 -12892.777 -19227.264 -6.195619e-09 -5.8786546e-08 0.0050681995 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.524399 -8.246321 -12.255539) to (9.524399 8.246321 12.255539) with tilt (4.2697741e-14 1.3150105e-12 -2.6613712e-06) triclinic box = (-9.524399 -8.2483739 -12.255539) to (9.524399 8.2483739 12.255539) with tilt (4.2697741e-14 1.3150105e-12 -2.6613712e-06) triclinic box = (-9.524399 -8.2483739 -12.25859) to (9.524399 8.2483739 12.25859) with tilt (4.2697741e-14 1.3150105e-12 -2.6613712e-06) triclinic box = (-9.524399 -8.2483739 -12.25859) to (9.524399 8.2483739 12.25859) with tilt (4.270837e-14 1.3150105e-12 -2.6613712e-06) triclinic box = (-9.524399 -8.2483739 -12.25859) to (9.524399 8.2483739 12.25859) with tilt (4.270837e-14 1.3153379e-12 -2.6613712e-06) triclinic box = (-9.524399 -8.2483739 -12.25859) to (9.524399 8.2483739 12.25859) with tilt (4.270837e-14 1.3153379e-12 -2.6620337e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2701977 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021634305 estimated relative force accuracy = 6.5151066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.19767588 -1.3010104 -13831.691 -13831.757 -20533.048 -6.3679851e-09 -6.0658457e-08 0.0050031203 -30.002014 -13650.818 -13650.883 -20264.543 -6.2847126e-09 -5.9865243e-08 0.0049376959 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5267694 -8.2483739 -12.25859) to (9.5267694 8.2483739 12.25859) with tilt (4.270837e-14 1.3153379e-12 -2.6620337e-06) triclinic box = (-9.5267694 -8.2504267 -12.25859) to (9.5267694 8.2504267 12.25859) with tilt (4.270837e-14 1.3153379e-12 -2.6620337e-06) triclinic box = (-9.5267694 -8.2504267 -12.261641) to (9.5267694 8.2504267 12.261641) with tilt (4.270837e-14 1.3153379e-12 -2.6620337e-06) triclinic box = (-9.5267694 -8.2504267 -12.261641) to (9.5267694 8.2504267 12.261641) with tilt (4.2718999e-14 1.3153379e-12 -2.6620337e-06) triclinic box = (-9.5267694 -8.2504267 -12.261641) to (9.5267694 8.2504267 12.261641) with tilt (4.2718999e-14 1.3156652e-12 -2.6620337e-06) triclinic box = (-9.5267694 -8.2504267 -12.261641) to (9.5267694 8.2504267 12.261641) with tilt (4.2718999e-14 1.3156652e-12 -2.6626962e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018412 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021649753 estimated relative force accuracy = 6.5197587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.20869865 -1.3008734 -14598.923 -14598.992 -21582.794 -6.4126873e-09 -6.1721085e-08 0.004939054 -29.998853 -14408.017 -14408.084 -21300.561 -6.3288303e-09 -6.0913975e-08 0.0048744673 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5291398 -8.2504267 -12.261641) to (9.5291398 8.2504267 12.261641) with tilt (4.2718999e-14 1.3156652e-12 -2.6626962e-06) triclinic box = (-9.5291398 -8.2524796 -12.261641) to (9.5291398 8.2524796 12.261641) with tilt (4.2718999e-14 1.3156652e-12 -2.6626962e-06) triclinic box = (-9.5291398 -8.2524796 -12.264692) to (9.5291398 8.2524796 12.264692) with tilt (4.2718999e-14 1.3156652e-12 -2.6626962e-06) triclinic box = (-9.5291398 -8.2524796 -12.264692) to (9.5291398 8.2524796 12.264692) with tilt (4.2729629e-14 1.3156652e-12 -2.6626962e-06) triclinic box = (-9.5291398 -8.2524796 -12.264692) to (9.5291398 8.2524796 12.264692) with tilt (4.2729629e-14 1.3159926e-12 -2.6626962e-06) triclinic box = (-9.5291398 -8.2524796 -12.264692) to (9.5291398 8.2524796 12.264692) with tilt (4.2729629e-14 1.3159926e-12 -2.6633588e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017054 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021665209 estimated relative force accuracy = 6.5244133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1129 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0.21972308 -1.3007289 -15365.243 -15365.315 -22631.275 -6.4358849e-09 -6.3442755e-08 0.0048065246 -29.995521 -15164.316 -15164.387 -22335.332 -6.3517246e-09 -6.2613131e-08 0.0047436709 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 377.26061146449512762 found at scale 1 at step number 0 Changing box ... triclinic box = (-9.4817312 -8.2524796 -12.264692) to (9.4817312 8.2524796 12.264692) with tilt (4.2729629e-14 1.3159926e-12 -2.6633588e-06) triclinic box = (-9.4817312 -8.2114225 -12.264692) to (9.4817312 8.2114225 12.264692) with tilt (4.2729629e-14 1.3159926e-12 -2.6633588e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2729629e-14 1.3159926e-12 -2.6633588e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2517044e-14 1.3159926e-12 -2.6633588e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6633588e-06) triclinic box = (-9.4817312 -8.2114225 -12.203673) to (9.4817312 8.2114225 12.203673) with tilt (4.2517044e-14 1.3094454e-12 -2.6501082e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044228 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021357698 estimated relative force accuracy = 6.4318075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 1129 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1129 0 -1.3022414 136.15919 136.16025 -1419.0974 -6.6131963e-09 -6.5072272e-08 0.0054428287 -30.0304 134.37868 134.37972 -1400.5402 -6.5267173e-09 -6.422134e-08 0.0053716543 1133 0 -1.3022434 -34.900722 -34.900369 2.3168919 -2.1628431e-09 -4.1143795e-08 0.0039284867 -30.030446 -34.444335 -34.443986 2.2865945 -2.1345601e-09 -4.0605768e-08 0.0038771149 Loop time of 0.127148 on 1 procs for 4 steps with 432 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 = -30.0303996392749 -30.0304461356447 -30.0304461356447 Force two-norm initial, final = 156.72555 5.4026763 Force max component initial, final = 155.30314 3.8174065 Final line search alpha, max atom move = 1.0179583e-07 3.8859606e-07 Iterations, force evaluations = 4 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062066 | 0.062066 | 0.062066 | 0.0 | 48.81 Bond | 0.013859 | 0.013859 | 0.013859 | 0.0 | 10.90 Kspace | 0.019723 | 0.019723 | 0.019723 | 0.0 | 15.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3143e-05 | 4.3143e-05 | 4.3143e-05 | 0.0 | 0.03 Other | | 0.03105 | | | 24.42 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044437 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021356771 estimated relative force accuracy = 6.4315281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 1133 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1133 0.015420508 -1.3022434 -34.901531 -34.901183 1.9177629 -2.0197027e-09 -4.1688345e-08 0.0039152327 -30.030446 -34.445133 -34.44479 1.8926848 -1.9932916e-09 -4.1143198e-08 0.0038640342 1176 0.00045113173 -1.3022454 89.445604 89.444932 -1293.4208 -1.6536924e-09 -5.4325187e-08 0.0057745876 -30.030493 88.275948 88.275285 -1276.5071 -1.6320675e-09 -5.3614791e-08 0.0056990748 Loop time of 0.19001 on 1 procs for 43 steps with 432 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 = -30.0304461486755 -30.0304924924512 -30.0304926642572 Force two-norm initial, final = 6.0270621 0.16928854 Force max component initial, final = 0.35560536 0.010403345 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12405 | 0.12405 | 0.12405 | 0.0 | 65.29 Bond | 0.024914 | 0.024914 | 0.024914 | 0.0 | 13.11 Kspace | 0.039713 | 0.039713 | 0.039713 | 0.0 | 20.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085008 | 0.00085008 | 0.00085008 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000479 | | | 0.25 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-9.434455 -8.2115378 -12.200359) to (9.434455 8.2115378 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.434455 -8.1704801 -12.200359) to (9.434455 8.1704801 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.434455 -8.1704801 -12.139357) to (9.434455 8.1704801 12.139357) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.434455 -8.1704801 -12.139357) to (9.434455 8.1704801 12.139357) with tilt (1.5044578e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.434455 -8.1704801 -12.139357) to (9.434455 8.1704801 12.139357) with tilt (1.5044578e-15 9.87058e-13 -2.6298786e-06) triclinic box = (-9.434455 -8.1704801 -12.139357) to (9.434455 8.1704801 12.139357) with tilt (1.5044578e-15 9.87058e-13 -2.6167292e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27071646 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021052672 estimated relative force accuracy = 6.3399497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.21987114 -1.3009652 15940.938 15941.019 20454.331 -1.4553288e-09 -5.5456525e-08 0.005651414 -30.000971 15732.482 15732.563 20186.856 -1.4362978e-09 -5.4731335e-08 0.005577512 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4368255 -8.1704801 -12.139357) to (9.4368255 8.1704801 12.139357) with tilt (1.5044578e-15 9.87058e-13 -2.6167292e-06) triclinic box = (-9.4368255 -8.172533 -12.139357) to (9.4368255 8.172533 12.139357) with tilt (1.5044578e-15 9.87058e-13 -2.6167292e-06) triclinic box = (-9.4368255 -8.172533 -12.142407) to (9.4368255 8.172533 12.142407) with tilt (1.5044578e-15 9.87058e-13 -2.6167292e-06) triclinic box = (-9.4368255 -8.172533 -12.142407) to (9.4368255 8.172533 12.142407) with tilt (1.5048358e-15 9.87058e-13 -2.6167292e-06) triclinic box = (-9.4368255 -8.172533 -12.142407) to (9.4368255 8.172533 12.142407) with tilt (1.5048358e-15 9.87306e-13 -2.6167292e-06) triclinic box = (-9.4368255 -8.172533 -12.142407) to (9.4368255 8.172533 12.142407) with tilt (1.5048358e-15 9.87306e-13 -2.6173867e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070285 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021067797 estimated relative force accuracy = 6.3445043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.20892814 -1.3009919 15170.078 15170.156 19355.106 -1.3549832e-09 -5.6556557e-08 0.0059648635 -30.001587 14971.703 14971.78 19102.004 -1.3372644e-09 -5.5816982e-08 0.0058868626 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.439196 -8.172533 -12.142407) to (9.439196 8.172533 12.142407) with tilt (1.5048358e-15 9.87306e-13 -2.6173867e-06) triclinic box = (-9.439196 -8.1745859 -12.142407) to (9.439196 8.1745859 12.142407) with tilt (1.5048358e-15 9.87306e-13 -2.6173867e-06) triclinic box = (-9.439196 -8.1745859 -12.145457) to (9.439196 8.1745859 12.145457) with tilt (1.5048358e-15 9.87306e-13 -2.6173867e-06) triclinic box = (-9.439196 -8.1745859 -12.145457) to (9.439196 8.1745859 12.145457) with tilt (1.5052138e-15 9.87306e-13 -2.6173867e-06) triclinic box = (-9.439196 -8.1745859 -12.145457) to (9.439196 8.1745859 12.145457) with tilt (1.5052138e-15 9.87554e-13 -2.6173867e-06) triclinic box = (-9.439196 -8.1745859 -12.145457) to (9.439196 8.1745859 12.145457) with tilt (1.5052138e-15 9.87554e-13 -2.6180442e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068923 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021082929 estimated relative force accuracy = 6.3490616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.19797199 -1.3011234 14367.634 14367.707 18256.23 -1.2889975e-09 -5.7636781e-08 0.005861477 -30.004619 14179.753 14179.825 18017.498 -1.2721416e-09 -5.688308e-08 0.005784828 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4415664 -8.1745859 -12.145457) to (9.4415664 8.1745859 12.145457) with tilt (1.5052138e-15 9.87554e-13 -2.6180442e-06) triclinic box = (-9.4415664 -8.1766388 -12.145457) to (9.4415664 8.1766388 12.145457) with tilt (1.5052138e-15 9.87554e-13 -2.6180442e-06) triclinic box = (-9.4415664 -8.1766388 -12.148507) to (9.4415664 8.1766388 12.148507) with tilt (1.5052138e-15 9.87554e-13 -2.6180442e-06) triclinic box = (-9.4415664 -8.1766388 -12.148507) to (9.4415664 8.1766388 12.148507) with tilt (1.5055918e-15 9.87554e-13 -2.6180442e-06) triclinic box = (-9.4415664 -8.1766388 -12.148507) to (9.4415664 8.1766388 12.148507) with tilt (1.5055918e-15 9.8780201e-13 -2.6180442e-06) triclinic box = (-9.4415664 -8.1766388 -12.148507) to (9.4415664 8.1766388 12.148507) with tilt (1.5055918e-15 9.8780201e-13 -2.6187016e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067562 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021098071 estimated relative force accuracy = 6.3536213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.18701406 -1.3012476 13566.158 13566.228 17158.702 -1.1213368e-09 -5.8700454e-08 0.0063157055 -30.007483 13388.757 13388.827 16934.322 -1.1066734e-09 -5.7932844e-08 0.0062331167 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4439369 -8.1766388 -12.148507) to (9.4439369 8.1766388 12.148507) with tilt (1.5055918e-15 9.8780201e-13 -2.6187016e-06) triclinic box = (-9.4439369 -8.1786917 -12.148507) to (9.4439369 8.1786917 12.148507) with tilt (1.5055918e-15 9.8780201e-13 -2.6187016e-06) triclinic box = (-9.4439369 -8.1786917 -12.151557) to (9.4439369 8.1786917 12.151557) with tilt (1.5055918e-15 9.8780201e-13 -2.6187016e-06) triclinic box = (-9.4439369 -8.1786917 -12.151557) to (9.4439369 8.1786917 12.151557) with tilt (1.5059698e-15 9.8780201e-13 -2.6187016e-06) triclinic box = (-9.4439369 -8.1786917 -12.151557) to (9.4439369 8.1786917 12.151557) with tilt (1.5059698e-15 9.8805001e-13 -2.6187016e-06) triclinic box = (-9.4439369 -8.1786917 -12.151557) to (9.4439369 8.1786917 12.151557) with tilt (1.5059698e-15 9.8805001e-13 -2.6193591e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27066201 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021113221 estimated relative force accuracy = 6.3581837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.17605419 -1.3013645 12765.673 12765.74 16062.56 -9.0339828e-10 -5.9850629e-08 0.0060397759 -30.010178 12598.74 12598.805 15852.514 -8.9158478e-10 -5.9067979e-08 0.0059607954 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4463074 -8.1786917 -12.151557) to (9.4463074 8.1786917 12.151557) with tilt (1.5059698e-15 9.8805001e-13 -2.6193591e-06) triclinic box = (-9.4463074 -8.1807445 -12.151557) to (9.4463074 8.1807445 12.151557) with tilt (1.5059698e-15 9.8805001e-13 -2.6193591e-06) triclinic box = (-9.4463074 -8.1807445 -12.154607) to (9.4463074 8.1807445 12.154607) with tilt (1.5059698e-15 9.8805001e-13 -2.6193591e-06) triclinic box = (-9.4463074 -8.1807445 -12.154607) to (9.4463074 8.1807445 12.154607) with tilt (1.5063478e-15 9.8805001e-13 -2.6193591e-06) triclinic box = (-9.4463074 -8.1807445 -12.154607) to (9.4463074 8.1807445 12.154607) with tilt (1.5063478e-15 9.8829802e-13 -2.6193591e-06) triclinic box = (-9.4463074 -8.1807445 -12.154607) to (9.4463074 8.1807445 12.154607) with tilt (1.5063478e-15 9.8829802e-13 -2.6200166e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27064841 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021128379 estimated relative force accuracy = 6.3627485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.16509259 -1.3014741 11966.175 11966.236 14967.757 -7.133687e-10 -6.0865425e-08 0.0056995836 -30.012705 11809.696 11809.757 14772.027 -7.0404017e-10 -6.0069504e-08 0.0056250517 Loop time of 5.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4486778 -8.1807445 -12.154607) to (9.4486778 8.1807445 12.154607) with tilt (1.5063478e-15 9.8829802e-13 -2.6200166e-06) triclinic box = (-9.4486778 -8.1827974 -12.154607) to (9.4486778 8.1827974 12.154607) with tilt (1.5063478e-15 9.8829802e-13 -2.6200166e-06) triclinic box = (-9.4486778 -8.1827974 -12.157657) to (9.4486778 8.1827974 12.157657) with tilt (1.5063478e-15 9.8829802e-13 -2.6200166e-06) triclinic box = (-9.4486778 -8.1827974 -12.157657) to (9.4486778 8.1827974 12.157657) with tilt (1.5067258e-15 9.8829802e-13 -2.6200166e-06) triclinic box = (-9.4486778 -8.1827974 -12.157657) to (9.4486778 8.1827974 12.157657) with tilt (1.5067258e-15 9.8854602e-13 -2.6200166e-06) triclinic box = (-9.4486778 -8.1827974 -12.157657) to (9.4486778 8.1827974 12.157657) with tilt (1.5067258e-15 9.8854602e-13 -2.620674e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706348 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021143546 estimated relative force accuracy = 6.367316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.15412908 -1.3015765 11167.626 11167.683 13874.305 -5.0974319e-10 -6.1434918e-08 0.0059079935 -30.015067 11021.59 11021.646 13692.875 -5.0307741e-10 -6.063155e-08 0.0058307362 Loop time of 5.71e-07 on 1 procs for 0 steps with 432 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 | | 5.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4510483 -8.1827974 -12.157657) to (9.4510483 8.1827974 12.157657) with tilt (1.5067258e-15 9.8854602e-13 -2.620674e-06) triclinic box = (-9.4510483 -8.1848503 -12.157657) to (9.4510483 8.1848503 12.157657) with tilt (1.5067258e-15 9.8854602e-13 -2.620674e-06) triclinic box = (-9.4510483 -8.1848503 -12.160707) to (9.4510483 8.1848503 12.160707) with tilt (1.5067258e-15 9.8854602e-13 -2.620674e-06) triclinic box = (-9.4510483 -8.1848503 -12.160707) to (9.4510483 8.1848503 12.160707) with tilt (1.5071038e-15 9.8854602e-13 -2.620674e-06) triclinic box = (-9.4510483 -8.1848503 -12.160707) to (9.4510483 8.1848503 12.160707) with tilt (1.5071038e-15 9.8879403e-13 -2.620674e-06) triclinic box = (-9.4510483 -8.1848503 -12.160707) to (9.4510483 8.1848503 12.160707) with tilt (1.5071038e-15 9.8879403e-13 -2.6213315e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062119 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021158721 estimated relative force accuracy = 6.3718859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.14316378 -1.3016715 10370.071 10370.125 12782.204 -3.4762356e-10 -6.1623866e-08 0.0060299681 -30.017259 10234.464 10234.517 12615.055 -3.4307778e-10 -6.0818027e-08 0.0059511158 Loop time of 6.42e-07 on 1 procs for 0 steps with 432 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4534188 -8.1848503 -12.160707) to (9.4534188 8.1848503 12.160707) with tilt (1.5071038e-15 9.8879403e-13 -2.6213315e-06) triclinic box = (-9.4534188 -8.1869032 -12.160707) to (9.4534188 8.1869032 12.160707) with tilt (1.5071038e-15 9.8879403e-13 -2.6213315e-06) triclinic box = (-9.4534188 -8.1869032 -12.163757) to (9.4534188 8.1869032 12.163757) with tilt (1.5071038e-15 9.8879403e-13 -2.6213315e-06) triclinic box = (-9.4534188 -8.1869032 -12.163757) to (9.4534188 8.1869032 12.163757) with tilt (1.5074818e-15 9.8879403e-13 -2.6213315e-06) triclinic box = (-9.4534188 -8.1869032 -12.163757) to (9.4534188 8.1869032 12.163757) with tilt (1.5074818e-15 9.8904203e-13 -2.6213315e-06) triclinic box = (-9.4534188 -8.1869032 -12.163757) to (9.4534188 8.1869032 12.163757) with tilt (1.5074818e-15 9.8904203e-13 -2.621989e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060758 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021173905 estimated relative force accuracy = 6.3764585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.13219658 -1.3017592 9573.5021 9573.552 11691.466 -2.4168155e-10 -6.1950184e-08 0.0061871176 -30.01928 9448.312 9448.3612 11538.579 -2.3852115e-10 -6.1140078e-08 0.0061062103 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4557892 -8.1869032 -12.163757) to (9.4557892 8.1869032 12.163757) with tilt (1.5074818e-15 9.8904203e-13 -2.621989e-06) triclinic box = (-9.4557892 -8.1889561 -12.163757) to (9.4557892 8.1889561 12.163757) with tilt (1.5074818e-15 9.8904203e-13 -2.621989e-06) triclinic box = (-9.4557892 -8.1889561 -12.166808) to (9.4557892 8.1889561 12.166808) with tilt (1.5074818e-15 9.8904203e-13 -2.621989e-06) triclinic box = (-9.4557892 -8.1889561 -12.166808) to (9.4557892 8.1889561 12.166808) with tilt (1.5078598e-15 9.8904203e-13 -2.621989e-06) triclinic box = (-9.4557892 -8.1889561 -12.166808) to (9.4557892 8.1889561 12.166808) with tilt (1.5078598e-15 9.8929004e-13 -2.621989e-06) triclinic box = (-9.4557892 -8.1889561 -12.166808) to (9.4557892 8.1889561 12.166808) with tilt (1.5078598e-15 9.8929004e-13 -2.6226465e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059398 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021189097 estimated relative force accuracy = 6.3810335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.12122772 -1.30184 8777.8457 8777.8914 10602.029 -5.5582268e-11 -6.2489105e-08 0.0059767759 -30.021143 8663.0602 8663.1053 10463.389 -5.4855434e-11 -6.1671952e-08 0.0058986192 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4581597 -8.1889561 -12.166808) to (9.4581597 8.1889561 12.166808) with tilt (1.5078598e-15 9.8929004e-13 -2.6226465e-06) triclinic box = (-9.4581597 -8.191009 -12.166808) to (9.4581597 8.191009 12.166808) with tilt (1.5078598e-15 9.8929004e-13 -2.6226465e-06) triclinic box = (-9.4581597 -8.191009 -12.169858) to (9.4581597 8.191009 12.169858) with tilt (1.5078598e-15 9.8929004e-13 -2.6226465e-06) triclinic box = (-9.4581597 -8.191009 -12.169858) to (9.4581597 8.191009 12.169858) with tilt (1.5082379e-15 9.8929004e-13 -2.6226465e-06) triclinic box = (-9.4581597 -8.191009 -12.169858) to (9.4581597 8.191009 12.169858) with tilt (1.5082379e-15 9.8953804e-13 -2.6226465e-06) triclinic box = (-9.4581597 -8.191009 -12.169858) to (9.4581597 8.191009 12.169858) with tilt (1.5082379e-15 9.8953804e-13 -2.6233039e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058037 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021204297 estimated relative force accuracy = 6.3856112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.11025683 -1.301913 7983.2137 7983.2558 9514.0059 1.5838052e-10 -6.2839289e-08 0.0059600196 -30.022827 7878.8193 7878.8609 9389.5938 1.5630942e-10 -6.2017556e-08 0.005882082 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4605302 -8.191009 -12.169858) to (9.4605302 8.191009 12.169858) with tilt (1.5082379e-15 9.8953804e-13 -2.6233039e-06) triclinic box = (-9.4605302 -8.1930619 -12.169858) to (9.4605302 8.1930619 12.169858) with tilt (1.5082379e-15 9.8953804e-13 -2.6233039e-06) triclinic box = (-9.4605302 -8.1930619 -12.172908) to (9.4605302 8.1930619 12.172908) with tilt (1.5082379e-15 9.8953804e-13 -2.6233039e-06) triclinic box = (-9.4605302 -8.1930619 -12.172908) to (9.4605302 8.1930619 12.172908) with tilt (1.5086159e-15 9.8953804e-13 -2.6233039e-06) triclinic box = (-9.4605302 -8.1930619 -12.172908) to (9.4605302 8.1930619 12.172908) with tilt (1.5086159e-15 9.8978605e-13 -2.6233039e-06) triclinic box = (-9.4605302 -8.1930619 -12.172908) to (9.4605302 8.1930619 12.172908) with tilt (1.5086159e-15 9.8978605e-13 -2.6239614e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056677 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021219507 estimated relative force accuracy = 6.3901914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.09928429 -1.301979 7189.5171 7189.5558 8427.2475 3.2348587e-10 -6.3605047e-08 0.0061519875 -30.024349 7095.5017 7095.5399 8317.0466 3.1925573e-10 -6.2773301e-08 0.0060715396 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4629006 -8.1930619 -12.172908) to (9.4629006 8.1930619 12.172908) with tilt (1.5086159e-15 9.8978605e-13 -2.6239614e-06) triclinic box = (-9.4629006 -8.1951147 -12.172908) to (9.4629006 8.1951147 12.172908) with tilt (1.5086159e-15 9.8978605e-13 -2.6239614e-06) triclinic box = (-9.4629006 -8.1951147 -12.175958) to (9.4629006 8.1951147 12.175958) with tilt (1.5086159e-15 9.8978605e-13 -2.6239614e-06) triclinic box = (-9.4629006 -8.1951147 -12.175958) to (9.4629006 8.1951147 12.175958) with tilt (1.5089939e-15 9.8978605e-13 -2.6239614e-06) triclinic box = (-9.4629006 -8.1951147 -12.175958) to (9.4629006 8.1951147 12.175958) with tilt (1.5089939e-15 9.9003405e-13 -2.6239614e-06) triclinic box = (-9.4629006 -8.1951147 -12.175958) to (9.4629006 8.1951147 12.175958) with tilt (1.5089939e-15 9.9003405e-13 -2.6246189e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055317 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021234724 estimated relative force accuracy = 6.3947741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.08830985 -1.3020377 6396.7907 6396.8237 7341.8747 4.0017051e-10 -6.4758587e-08 0.0057330819 -30.025703 6313.1416 6313.1742 7245.8669 3.9493759e-10 -6.3911756e-08 0.0056581119 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4652711 -8.1951147 -12.175958) to (9.4652711 8.1951147 12.175958) with tilt (1.5089939e-15 9.9003405e-13 -2.6246189e-06) triclinic box = (-9.4652711 -8.1971676 -12.175958) to (9.4652711 8.1971676 12.175958) with tilt (1.5089939e-15 9.9003405e-13 -2.6246189e-06) triclinic box = (-9.4652711 -8.1971676 -12.179008) to (9.4652711 8.1971676 12.179008) with tilt (1.5089939e-15 9.9003405e-13 -2.6246189e-06) triclinic box = (-9.4652711 -8.1971676 -12.179008) to (9.4652711 8.1971676 12.179008) with tilt (1.5093719e-15 9.9003405e-13 -2.6246189e-06) triclinic box = (-9.4652711 -8.1971676 -12.179008) to (9.4652711 8.1971676 12.179008) with tilt (1.5093719e-15 9.9028205e-13 -2.6246189e-06) triclinic box = (-9.4652711 -8.1971676 -12.179008) to (9.4652711 8.1971676 12.179008) with tilt (1.5093719e-15 9.9028205e-13 -2.6252763e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053957 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002124995 estimated relative force accuracy = 6.3993594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.077333791 -1.3020889 5605.039 5605.0703 6257.8338 4.6145363e-10 -6.5038548e-08 0.006132213 -30.026884 5531.7434 5531.7743 6176.0017 4.5541932e-10 -6.4188056e-08 0.0060520237 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4676416 -8.1971676 -12.179008) to (9.4676416 8.1971676 12.179008) with tilt (1.5093719e-15 9.9028205e-13 -2.6252763e-06) triclinic box = (-9.4676416 -8.1992205 -12.179008) to (9.4676416 8.1992205 12.179008) with tilt (1.5093719e-15 9.9028205e-13 -2.6252763e-06) triclinic box = (-9.4676416 -8.1992205 -12.182058) to (9.4676416 8.1992205 12.182058) with tilt (1.5093719e-15 9.9028205e-13 -2.6252763e-06) triclinic box = (-9.4676416 -8.1992205 -12.182058) to (9.4676416 8.1992205 12.182058) with tilt (1.5097499e-15 9.9028205e-13 -2.6252763e-06) triclinic box = (-9.4676416 -8.1992205 -12.182058) to (9.4676416 8.1992205 12.182058) with tilt (1.5097499e-15 9.9053006e-13 -2.6252763e-06) triclinic box = (-9.4676416 -8.1992205 -12.182058) to (9.4676416 8.1992205 12.182058) with tilt (1.5097499e-15 9.9053006e-13 -2.6259338e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052596 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021265185 estimated relative force accuracy = 6.4039473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.066355759 -1.3021333 4814.2202 4814.2451 5175.097 5.899984e-10 -6.5866712e-08 0.0060351355 -30.027907 4751.2659 4751.2905 5107.4236 5.8228315e-10 -6.500539e-08 0.0059562157 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.470012 -8.1992205 -12.182058) to (9.470012 8.1992205 12.182058) with tilt (1.5097499e-15 9.9053006e-13 -2.6259338e-06) triclinic box = (-9.470012 -8.2012734 -12.182058) to (9.470012 8.2012734 12.182058) with tilt (1.5097499e-15 9.9053006e-13 -2.6259338e-06) triclinic box = (-9.470012 -8.2012734 -12.185108) to (9.470012 8.2012734 12.185108) with tilt (1.5097499e-15 9.9053006e-13 -2.6259338e-06) triclinic box = (-9.470012 -8.2012734 -12.185108) to (9.470012 8.2012734 12.185108) with tilt (1.5101279e-15 9.9053006e-13 -2.6259338e-06) triclinic box = (-9.470012 -8.2012734 -12.185108) to (9.470012 8.2012734 12.185108) with tilt (1.5101279e-15 9.9077806e-13 -2.6259338e-06) triclinic box = (-9.470012 -8.2012734 -12.185108) to (9.470012 8.2012734 12.185108) with tilt (1.5101279e-15 9.9077806e-13 -2.6265913e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051236 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021280428 estimated relative force accuracy = 6.4085377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.055376041 -1.3021701 4024.3819 4024.4035 4093.6888 7.7071033e-10 -6.6679748e-08 0.0055716997 -30.028755 3971.7561 3971.7774 4040.1567 7.6063196e-10 -6.5807795e-08 0.0054988401 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4723825 -8.2012734 -12.185108) to (9.4723825 8.2012734 12.185108) with tilt (1.5101279e-15 9.9077806e-13 -2.6265913e-06) triclinic box = (-9.4723825 -8.2033263 -12.185108) to (9.4723825 8.2033263 12.185108) with tilt (1.5101279e-15 9.9077806e-13 -2.6265913e-06) triclinic box = (-9.4723825 -8.2033263 -12.188158) to (9.4723825 8.2033263 12.188158) with tilt (1.5101279e-15 9.9077806e-13 -2.6265913e-06) triclinic box = (-9.4723825 -8.2033263 -12.188158) to (9.4723825 8.2033263 12.188158) with tilt (1.5105059e-15 9.9077806e-13 -2.6265913e-06) triclinic box = (-9.4723825 -8.2033263 -12.188158) to (9.4723825 8.2033263 12.188158) with tilt (1.5105059e-15 9.9102607e-13 -2.6265913e-06) triclinic box = (-9.4723825 -8.2033263 -12.188158) to (9.4723825 8.2033263 12.188158) with tilt (1.5105059e-15 9.9102607e-13 -2.6272487e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049876 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002129568 estimated relative force accuracy = 6.4131306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.044394563 -1.3021997 3235.4862 3235.5029 3013.6552 9.2083501e-10 -6.7725677e-08 0.0056321778 -30.029438 3193.1766 3193.1931 2974.2464 9.087935e-10 -6.6840047e-08 0.0055585273 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.474753 -8.2033263 -12.188158) to (9.474753 8.2033263 12.188158) with tilt (1.5105059e-15 9.9102607e-13 -2.6272487e-06) triclinic box = (-9.474753 -8.2053792 -12.188158) to (9.474753 8.2053792 12.188158) with tilt (1.5105059e-15 9.9102607e-13 -2.6272487e-06) triclinic box = (-9.474753 -8.2053792 -12.191208) to (9.474753 8.2053792 12.191208) with tilt (1.5105059e-15 9.9102607e-13 -2.6272487e-06) triclinic box = (-9.474753 -8.2053792 -12.191208) to (9.474753 8.2053792 12.191208) with tilt (1.5108839e-15 9.9102607e-13 -2.6272487e-06) triclinic box = (-9.474753 -8.2053792 -12.191208) to (9.474753 8.2053792 12.191208) with tilt (1.5108839e-15 9.9127407e-13 -2.6272487e-06) triclinic box = (-9.474753 -8.2053792 -12.191208) to (9.474753 8.2053792 12.191208) with tilt (1.5108839e-15 9.9127407e-13 -2.6279062e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048517 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002131094 estimated relative force accuracy = 6.4177262e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.033411419 -1.302222 2447.5517 2447.5653 1934.8845 1.1394706e-09 -6.9793296e-08 0.0057937016 -30.029954 2415.5457 2415.5591 1909.5826 1.12457e-09 -6.8880628e-08 0.0057179389 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4771234 -8.2053792 -12.191208) to (9.4771234 8.2053792 12.191208) with tilt (1.5108839e-15 9.9127407e-13 -2.6279062e-06) triclinic box = (-9.4771234 -8.207432 -12.191208) to (9.4771234 8.207432 12.191208) with tilt (1.5108839e-15 9.9127407e-13 -2.6279062e-06) triclinic box = (-9.4771234 -8.207432 -12.194258) to (9.4771234 8.207432 12.194258) with tilt (1.5108839e-15 9.9127407e-13 -2.6279062e-06) triclinic box = (-9.4771234 -8.207432 -12.194258) to (9.4771234 8.207432 12.194258) with tilt (1.5112619e-15 9.9127407e-13 -2.6279062e-06) triclinic box = (-9.4771234 -8.207432 -12.194258) to (9.4771234 8.207432 12.194258) with tilt (1.5112619e-15 9.9152208e-13 -2.6279062e-06) triclinic box = (-9.4771234 -8.207432 -12.194258) to (9.4771234 8.207432 12.194258) with tilt (1.5112619e-15 9.9152208e-13 -2.6285637e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047157 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021326208 estimated relative force accuracy = 6.4223242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.02242631 -1.302237 1660.5732 1660.5824 857.45239 1.2961138e-09 -7.0771454e-08 0.0056764863 -30.0303 1638.8583 1638.8674 846.23971 1.2791649e-09 -6.9845994e-08 0.0056022565 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4794939 -8.207432 -12.194258) to (9.4794939 8.207432 12.194258) with tilt (1.5112619e-15 9.9152208e-13 -2.6285637e-06) triclinic box = (-9.4794939 -8.2094849 -12.194258) to (9.4794939 8.2094849 12.194258) with tilt (1.5112619e-15 9.9152208e-13 -2.6285637e-06) triclinic box = (-9.4794939 -8.2094849 -12.197308) to (9.4794939 8.2094849 12.197308) with tilt (1.5112619e-15 9.9152208e-13 -2.6285637e-06) triclinic box = (-9.4794939 -8.2094849 -12.197308) to (9.4794939 8.2094849 12.197308) with tilt (1.5116399e-15 9.9152208e-13 -2.6285637e-06) triclinic box = (-9.4794939 -8.2094849 -12.197308) to (9.4794939 8.2094849 12.197308) with tilt (1.5116399e-15 9.9177008e-13 -2.6285637e-06) triclinic box = (-9.4794939 -8.2094849 -12.197308) to (9.4794939 8.2094849 12.197308) with tilt (1.5116399e-15 9.9177008e-13 -2.6292212e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045797 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021341485 estimated relative force accuracy = 6.4269249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.011439603 -1.3022449 874.51233 874.51796 -218.65264 1.3949268e-09 -7.1456155e-08 0.0059748753 -30.030481 863.07656 863.08212 -215.79337 1.3766857e-09 -7.0521742e-08 0.0058967434 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4818644 -8.2094849 -12.197308) to (9.4818644 8.2094849 12.197308) with tilt (1.5116399e-15 9.9177008e-13 -2.6292212e-06) triclinic box = (-9.4818644 -8.2115378 -12.197308) to (9.4818644 8.2115378 12.197308) with tilt (1.5116399e-15 9.9177008e-13 -2.6292212e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5116399e-15 9.9177008e-13 -2.6292212e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5120179e-15 9.9177008e-13 -2.6292212e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6292212e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044437 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021356771 estimated relative force accuracy = 6.4315281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.00045113173 -1.3022454 89.445604 89.444932 -1293.4208 1.5482455e-09 -7.2355572e-08 0.0057745794 -30.030493 88.275948 88.275285 -1276.5071 1.5279995e-09 -7.1409398e-08 0.0056990668 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4842348 -8.2115378 -12.200359) to (9.4842348 8.2115378 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.4842348 -8.2135907 -12.200359) to (9.4842348 8.2135907 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.4842348 -8.2135907 -12.203409) to (9.4842348 8.2135907 12.203409) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.4842348 -8.2135907 -12.203409) to (9.4842348 8.2135907 12.203409) with tilt (1.5123959e-15 9.9201809e-13 -2.6298786e-06) triclinic box = (-9.4842348 -8.2135907 -12.203409) to (9.4842348 8.2135907 12.203409) with tilt (1.5123959e-15 9.9226609e-13 -2.6298786e-06) triclinic box = (-9.4842348 -8.2135907 -12.203409) to (9.4842348 8.2135907 12.203409) with tilt (1.5123959e-15 9.9226609e-13 -2.6305361e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043078 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021372065 estimated relative force accuracy = 6.4361338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.010577342 -1.3022388 -694.70401 -694.70664 -2366.956 1.8244942e-09 -7.3413841e-08 0.0056865806 -30.030341 -685.61955 -685.62215 -2336.0039 1.8006358e-09 -7.2453828e-08 0.0056122187 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4866053 -8.2135907 -12.203409) to (9.4866053 8.2135907 12.203409) with tilt (1.5123959e-15 9.9226609e-13 -2.6305361e-06) triclinic box = (-9.4866053 -8.2156436 -12.203409) to (9.4866053 8.2156436 12.203409) with tilt (1.5123959e-15 9.9226609e-13 -2.6305361e-06) triclinic box = (-9.4866053 -8.2156436 -12.206459) to (9.4866053 8.2156436 12.206459) with tilt (1.5123959e-15 9.9226609e-13 -2.6305361e-06) triclinic box = (-9.4866053 -8.2156436 -12.206459) to (9.4866053 8.2156436 12.206459) with tilt (1.5127739e-15 9.9226609e-13 -2.6305361e-06) triclinic box = (-9.4866053 -8.2156436 -12.206459) to (9.4866053 8.2156436 12.206459) with tilt (1.5127739e-15 9.925141e-13 -2.6305361e-06) triclinic box = (-9.4866053 -8.2156436 -12.206459) to (9.4866053 8.2156436 12.206459) with tilt (1.5127739e-15 9.925141e-13 -2.6311936e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041718 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021387367 estimated relative force accuracy = 6.4407421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.021569169 -1.3022249 -1477.9404 -1477.9481 -3439.0861 1.9272087e-09 -7.3830084e-08 0.0055779084 -30.030019 -1458.6137 -1458.6213 -3394.114 1.9020071e-09 -7.2864628e-08 0.0055049676 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4889758 -8.2156436 -12.206459) to (9.4889758 8.2156436 12.206459) with tilt (1.5127739e-15 9.925141e-13 -2.6311936e-06) triclinic box = (-9.4889758 -8.2176965 -12.206459) to (9.4889758 8.2176965 12.206459) with tilt (1.5127739e-15 9.925141e-13 -2.6311936e-06) triclinic box = (-9.4889758 -8.2176965 -12.209509) to (9.4889758 8.2176965 12.209509) with tilt (1.5127739e-15 9.925141e-13 -2.6311936e-06) triclinic box = (-9.4889758 -8.2176965 -12.209509) to (9.4889758 8.2176965 12.209509) with tilt (1.5131519e-15 9.925141e-13 -2.6311936e-06) triclinic box = (-9.4889758 -8.2176965 -12.209509) to (9.4889758 8.2176965 12.209509) with tilt (1.5131519e-15 9.927621e-13 -2.6311936e-06) triclinic box = (-9.4889758 -8.2176965 -12.209509) to (9.4889758 8.2176965 12.209509) with tilt (1.5131519e-15 9.927621e-13 -2.631851e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040359 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021402678 estimated relative force accuracy = 6.445353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.032562413 -1.3022035 -2260.1565 -2260.168 -4509.9651 2.0448118e-09 -7.4440022e-08 0.0058793083 -30.029527 -2230.601 -2230.6124 -4450.9895 2.0180724e-09 -7.3466589e-08 0.0058024261 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4913462 -8.2176965 -12.209509) to (9.4913462 8.2176965 12.209509) with tilt (1.5131519e-15 9.927621e-13 -2.631851e-06) triclinic box = (-9.4913462 -8.2197493 -12.209509) to (9.4913462 8.2197493 12.209509) with tilt (1.5131519e-15 9.927621e-13 -2.631851e-06) triclinic box = (-9.4913462 -8.2197493 -12.212559) to (9.4913462 8.2197493 12.212559) with tilt (1.5131519e-15 9.927621e-13 -2.631851e-06) triclinic box = (-9.4913462 -8.2197493 -12.212559) to (9.4913462 8.2197493 12.212559) with tilt (1.5135299e-15 9.927621e-13 -2.631851e-06) triclinic box = (-9.4913462 -8.2197493 -12.212559) to (9.4913462 8.2197493 12.212559) with tilt (1.5135299e-15 9.930101e-13 -2.631851e-06) triclinic box = (-9.4913462 -8.2197493 -12.212559) to (9.4913462 8.2197493 12.212559) with tilt (1.5135299e-15 9.930101e-13 -2.6325085e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021417998 estimated relative force accuracy = 6.4499664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.043557563 -1.3021752 -3041.4828 -3041.4981 -5579.5362 2.1120993e-09 -7.410637e-08 0.0054581737 -30.028874 -3001.7101 -3001.7253 -5506.5741 2.08448e-09 -7.3137301e-08 0.0053867986 Loop time of 7.72e-07 on 1 procs for 0 steps with 432 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4937167 -8.2197493 -12.212559) to (9.4937167 8.2197493 12.212559) with tilt (1.5135299e-15 9.930101e-13 -2.6325085e-06) triclinic box = (-9.4937167 -8.2218022 -12.212559) to (9.4937167 8.2218022 12.212559) with tilt (1.5135299e-15 9.930101e-13 -2.6325085e-06) triclinic box = (-9.4937167 -8.2218022 -12.215609) to (9.4937167 8.2218022 12.215609) with tilt (1.5135299e-15 9.930101e-13 -2.6325085e-06) triclinic box = (-9.4937167 -8.2218022 -12.215609) to (9.4937167 8.2218022 12.215609) with tilt (1.5139079e-15 9.930101e-13 -2.6325085e-06) triclinic box = (-9.4937167 -8.2218022 -12.215609) to (9.4937167 8.2218022 12.215609) with tilt (1.5139079e-15 9.9325811e-13 -2.6325085e-06) triclinic box = (-9.4937167 -8.2218022 -12.215609) to (9.4937167 8.2218022 12.215609) with tilt (1.5139079e-15 9.9325811e-13 -2.633166e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27037641 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021433326 estimated relative force accuracy = 6.4545824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.054554416 -1.3021394 -3821.8881 -3821.9061 -6647.7933 2.1505165e-09 -7.4239038e-08 0.0057114063 -30.028048 -3771.9103 -3771.928 -6560.8619 2.1223947e-09 -7.3268234e-08 0.0056367198 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4960871 -8.2218022 -12.215609) to (9.4960871 8.2218022 12.215609) with tilt (1.5139079e-15 9.9325811e-13 -2.633166e-06) triclinic box = (-9.4960871 -8.2238551 -12.215609) to (9.4960871 8.2238551 12.215609) with tilt (1.5139079e-15 9.9325811e-13 -2.633166e-06) triclinic box = (-9.4960871 -8.2238551 -12.218659) to (9.4960871 8.2238551 12.218659) with tilt (1.5139079e-15 9.9325811e-13 -2.633166e-06) triclinic box = (-9.4960871 -8.2238551 -12.218659) to (9.4960871 8.2238551 12.218659) with tilt (1.5142859e-15 9.9325811e-13 -2.633166e-06) triclinic box = (-9.4960871 -8.2238551 -12.218659) to (9.4960871 8.2238551 12.218659) with tilt (1.5142859e-15 9.9350611e-13 -2.633166e-06) triclinic box = (-9.4960871 -8.2238551 -12.218659) to (9.4960871 8.2238551 12.218659) with tilt (1.5142859e-15 9.9350611e-13 -2.6338234e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036282 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021448662 estimated relative force accuracy = 6.459201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.065552904 -1.3020966 -4601.3302 -4601.3522 -7714.7579 2.2348437e-09 -7.4507111e-08 0.0056299049 -30.02706 -4541.1598 -4541.1816 -7613.8741 2.2056193e-09 -7.3532801e-08 0.0055562842 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4984576 -8.2238551 -12.218659) to (9.4984576 8.2238551 12.218659) with tilt (1.5142859e-15 9.9350611e-13 -2.6338234e-06) triclinic box = (-9.4984576 -8.225908 -12.218659) to (9.4984576 8.225908 12.218659) with tilt (1.5142859e-15 9.9350611e-13 -2.6338234e-06) triclinic box = (-9.4984576 -8.225908 -12.221709) to (9.4984576 8.225908 12.221709) with tilt (1.5142859e-15 9.9350611e-13 -2.6338234e-06) triclinic box = (-9.4984576 -8.225908 -12.221709) to (9.4984576 8.225908 12.221709) with tilt (1.5146639e-15 9.9350611e-13 -2.6338234e-06) triclinic box = (-9.4984576 -8.225908 -12.221709) to (9.4984576 8.225908 12.221709) with tilt (1.5146639e-15 9.9375412e-13 -2.6338234e-06) triclinic box = (-9.4984576 -8.225908 -12.221709) to (9.4984576 8.225908 12.221709) with tilt (1.5146639e-15 9.9375412e-13 -2.6344809e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034923 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021464007 estimated relative force accuracy = 6.4638221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.076553115 -1.3020463 -5379.8164 -5379.8434 -8780.4312 2.3010623e-09 -7.4329253e-08 0.0054875315 -30.025901 -5309.4659 -5309.4926 -8665.6119 2.2709719e-09 -7.3357269e-08 0.0054157725 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5008281 -8.225908 -12.221709) to (9.5008281 8.225908 12.221709) with tilt (1.5146639e-15 9.9375412e-13 -2.6344809e-06) triclinic box = (-9.5008281 -8.2279609 -12.221709) to (9.5008281 8.2279609 12.221709) with tilt (1.5146639e-15 9.9375412e-13 -2.6344809e-06) triclinic box = (-9.5008281 -8.2279609 -12.224759) to (9.5008281 8.2279609 12.224759) with tilt (1.5146639e-15 9.9375412e-13 -2.6344809e-06) triclinic box = (-9.5008281 -8.2279609 -12.224759) to (9.5008281 8.2279609 12.224759) with tilt (1.5150419e-15 9.9375412e-13 -2.6344809e-06) triclinic box = (-9.5008281 -8.2279609 -12.224759) to (9.5008281 8.2279609 12.224759) with tilt (1.5150419e-15 9.9400212e-13 -2.6344809e-06) triclinic box = (-9.5008281 -8.2279609 -12.224759) to (9.5008281 8.2279609 12.224759) with tilt (1.5150419e-15 9.9400212e-13 -2.6351384e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033564 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021479361 estimated relative force accuracy = 6.4684458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.087555032 -1.3019888 -6157.4225 -6157.451 -9844.7921 2.4029601e-09 -7.4082575e-08 0.0054787882 -30.024576 -6076.9035 -6076.9316 -9716.0544 2.3715372e-09 -7.3113817e-08 0.0054071436 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5031985 -8.2279609 -12.224759) to (9.5031985 8.2279609 12.224759) with tilt (1.5150419e-15 9.9400212e-13 -2.6351384e-06) triclinic box = (-9.5031985 -8.2300138 -12.224759) to (9.5031985 8.2300138 12.224759) with tilt (1.5150419e-15 9.9400212e-13 -2.6351384e-06) triclinic box = (-9.5031985 -8.2300138 -12.227809) to (9.5031985 8.2300138 12.227809) with tilt (1.5150419e-15 9.9400212e-13 -2.6351384e-06) triclinic box = (-9.5031985 -8.2300138 -12.227809) to (9.5031985 8.2300138 12.227809) with tilt (1.5154199e-15 9.9400212e-13 -2.6351384e-06) triclinic box = (-9.5031985 -8.2300138 -12.227809) to (9.5031985 8.2300138 12.227809) with tilt (1.5154199e-15 9.9425013e-13 -2.6351384e-06) triclinic box = (-9.5031985 -8.2300138 -12.227809) to (9.5031985 8.2300138 12.227809) with tilt (1.5154199e-15 9.9425013e-13 -2.6357958e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032205 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021494723 estimated relative force accuracy = 6.473072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.098558528 -1.3019242 -6934.0725 -6934.1051 -10907.885 2.5617444e-09 -7.3670786e-08 0.0058235638 -30.023086 -6843.3975 -6843.4296 -10765.246 2.5282451e-09 -7.2707413e-08 0.0057474106 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.505569 -8.2300138 -12.227809) to (9.505569 8.2300138 12.227809) with tilt (1.5154199e-15 9.9425013e-13 -2.6357958e-06) triclinic box = (-9.505569 -8.2320667 -12.227809) to (9.505569 8.2320667 12.227809) with tilt (1.5154199e-15 9.9425013e-13 -2.6357958e-06) triclinic box = (-9.505569 -8.2320667 -12.230859) to (9.505569 8.2320667 12.230859) with tilt (1.5154199e-15 9.9425013e-13 -2.6357958e-06) triclinic box = (-9.505569 -8.2320667 -12.230859) to (9.505569 8.2320667 12.230859) with tilt (1.5157979e-15 9.9425013e-13 -2.6357958e-06) triclinic box = (-9.505569 -8.2320667 -12.230859) to (9.505569 8.2320667 12.230859) with tilt (1.5157979e-15 9.9449813e-13 -2.6357958e-06) triclinic box = (-9.505569 -8.2320667 -12.230859) to (9.505569 8.2320667 12.230859) with tilt (1.5157979e-15 9.9449813e-13 -2.6364533e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27030846 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021510094 estimated relative force accuracy = 6.4777008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.10956381 -1.3018522 -7709.7729 -7709.8093 -11969.676 2.6525049e-09 -7.3289897e-08 0.0054994681 -30.021425 -7608.9542 -7608.9902 -11813.152 2.6178188e-09 -7.2331504e-08 0.0054275531 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5079395 -8.2320667 -12.230859) to (9.5079395 8.2320667 12.230859) with tilt (1.5157979e-15 9.9449813e-13 -2.6364533e-06) triclinic box = (-9.5079395 -8.2341195 -12.230859) to (9.5079395 8.2341195 12.230859) with tilt (1.5157979e-15 9.9449813e-13 -2.6364533e-06) triclinic box = (-9.5079395 -8.2341195 -12.23391) to (9.5079395 8.2341195 12.23391) with tilt (1.5157979e-15 9.9449813e-13 -2.6364533e-06) triclinic box = (-9.5079395 -8.2341195 -12.23391) to (9.5079395 8.2341195 12.23391) with tilt (1.5161759e-15 9.9449813e-13 -2.6364533e-06) triclinic box = (-9.5079395 -8.2341195 -12.23391) to (9.5079395 8.2341195 12.23391) with tilt (1.5161759e-15 9.9474614e-13 -2.6364533e-06) triclinic box = (-9.5079395 -8.2341195 -12.23391) to (9.5079395 8.2341195 12.23391) with tilt (1.5161759e-15 9.9474614e-13 -2.6371108e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029487 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021525473 estimated relative force accuracy = 6.4823322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.12057066 -1.3017731 -8484.581 -8484.6222 -13030.182 2.730054e-09 -7.2240735e-08 0.00585619 -30.019601 -8373.6304 -8373.6711 -12859.789 2.6943539e-09 -7.1296062e-08 0.0057796102 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5103099 -8.2341195 -12.23391) to (9.5103099 8.2341195 12.23391) with tilt (1.5161759e-15 9.9474614e-13 -2.6371108e-06) triclinic box = (-9.5103099 -8.2361724 -12.23391) to (9.5103099 8.2361724 12.23391) with tilt (1.5161759e-15 9.9474614e-13 -2.6371108e-06) triclinic box = (-9.5103099 -8.2361724 -12.23696) to (9.5103099 8.2361724 12.23696) with tilt (1.5161759e-15 9.9474614e-13 -2.6371108e-06) triclinic box = (-9.5103099 -8.2361724 -12.23696) to (9.5103099 8.2361724 12.23696) with tilt (1.516554e-15 9.9474614e-13 -2.6371108e-06) triclinic box = (-9.5103099 -8.2361724 -12.23696) to (9.5103099 8.2361724 12.23696) with tilt (1.516554e-15 9.9499414e-13 -2.6371108e-06) triclinic box = (-9.5103099 -8.2361724 -12.23696) to (9.5103099 8.2361724 12.23696) with tilt (1.516554e-15 9.9499414e-13 -2.6377683e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028129 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002154086 estimated relative force accuracy = 6.4869661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.13157925 -1.3016866 -9258.445 -9258.4901 -14089.401 2.7787169e-09 -7.1180303e-08 0.0056688275 -30.017606 -9137.3747 -9137.4193 -13905.158 2.7423804e-09 -7.0249497e-08 0.0055946977 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5126804 -8.2361724 -12.23696) to (9.5126804 8.2361724 12.23696) with tilt (1.516554e-15 9.9499414e-13 -2.6377683e-06) triclinic box = (-9.5126804 -8.2382253 -12.23696) to (9.5126804 8.2382253 12.23696) with tilt (1.516554e-15 9.9499414e-13 -2.6377683e-06) triclinic box = (-9.5126804 -8.2382253 -12.24001) to (9.5126804 8.2382253 12.24001) with tilt (1.516554e-15 9.9499414e-13 -2.6377683e-06) triclinic box = (-9.5126804 -8.2382253 -12.24001) to (9.5126804 8.2382253 12.24001) with tilt (1.516932e-15 9.9499414e-13 -2.6377683e-06) triclinic box = (-9.5126804 -8.2382253 -12.24001) to (9.5126804 8.2382253 12.24001) with tilt (1.516932e-15 9.9524215e-13 -2.6377683e-06) triclinic box = (-9.5126804 -8.2382253 -12.24001) to (9.5126804 8.2382253 12.24001) with tilt (1.516932e-15 9.9524215e-13 -2.6384257e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702677 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021556256 estimated relative force accuracy = 6.4916026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.14258938 -1.301593 -10031.399 -10031.448 -15147.376 2.8866074e-09 -7.0670688e-08 0.0055551292 -30.015448 -9900.2208 -9900.2693 -14949.298 2.84886e-09 -6.9746547e-08 0.0054824863 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5150509 -8.2382253 -12.24001) to (9.5150509 8.2382253 12.24001) with tilt (1.516932e-15 9.9524215e-13 -2.6384257e-06) triclinic box = (-9.5150509 -8.2402782 -12.24001) to (9.5150509 8.2402782 12.24001) with tilt (1.516932e-15 9.9524215e-13 -2.6384257e-06) triclinic box = (-9.5150509 -8.2402782 -12.24306) to (9.5150509 8.2402782 12.24306) with tilt (1.516932e-15 9.9524215e-13 -2.6384257e-06) triclinic box = (-9.5150509 -8.2402782 -12.24306) to (9.5150509 8.2402782 12.24306) with tilt (1.51731e-15 9.9524215e-13 -2.6384257e-06) triclinic box = (-9.5150509 -8.2402782 -12.24306) to (9.5150509 8.2402782 12.24306) with tilt (1.51731e-15 9.9549015e-13 -2.6384257e-06) triclinic box = (-9.5150509 -8.2402782 -12.24306) to (9.5150509 8.2402782 12.24306) with tilt (1.51731e-15 9.9549015e-13 -2.6390832e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025412 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021571661 estimated relative force accuracy = 6.4962416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.15360134 -1.3014921 -10803.425 -10803.475 -16204.019 3.022547e-09 -7.0006547e-08 0.0055115547 -30.01312 -10662.151 -10662.201 -15992.123 2.9830219e-09 -6.909109e-08 0.0054394816 Loop time of 1.012e-06 on 1 procs for 0 steps with 432 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5174213 -8.2402782 -12.24306) to (9.5174213 8.2402782 12.24306) with tilt (1.51731e-15 9.9549015e-13 -2.6390832e-06) triclinic box = (-9.5174213 -8.2423311 -12.24306) to (9.5174213 8.2423311 12.24306) with tilt (1.51731e-15 9.9549015e-13 -2.6390832e-06) triclinic box = (-9.5174213 -8.2423311 -12.24611) to (9.5174213 8.2423311 12.24611) with tilt (1.51731e-15 9.9549015e-13 -2.6390832e-06) triclinic box = (-9.5174213 -8.2423311 -12.24611) to (9.5174213 8.2423311 12.24611) with tilt (1.517688e-15 9.9549015e-13 -2.6390832e-06) triclinic box = (-9.5174213 -8.2423311 -12.24611) to (9.5174213 8.2423311 12.24611) with tilt (1.517688e-15 9.9573815e-13 -2.6390832e-06) triclinic box = (-9.5174213 -8.2423311 -12.24611) to (9.5174213 8.2423311 12.24611) with tilt (1.517688e-15 9.9573815e-13 -2.6397407e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024054 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021587074 estimated relative force accuracy = 6.5008832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.16461474 -1.3013838 -11574.512 -11574.568 -17259.406 3.1036507e-09 -6.9632062e-08 0.0054761786 -30.010623 -11423.156 -11423.211 -17033.709 3.0630651e-09 -6.8721502e-08 0.0054045681 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5197918 -8.2423311 -12.24611) to (9.5197918 8.2423311 12.24611) with tilt (1.517688e-15 9.9573815e-13 -2.6397407e-06) triclinic box = (-9.5197918 -8.244384 -12.24611) to (9.5197918 8.244384 12.24611) with tilt (1.517688e-15 9.9573815e-13 -2.6397407e-06) triclinic box = (-9.5197918 -8.244384 -12.24916) to (9.5197918 8.244384 12.24916) with tilt (1.517688e-15 9.9573815e-13 -2.6397407e-06) triclinic box = (-9.5197918 -8.244384 -12.24916) to (9.5197918 8.244384 12.24916) with tilt (1.518066e-15 9.9573815e-13 -2.6397407e-06) triclinic box = (-9.5197918 -8.244384 -12.24916) to (9.5197918 8.244384 12.24916) with tilt (1.518066e-15 9.9598616e-13 -2.6397407e-06) triclinic box = (-9.5197918 -8.244384 -12.24916) to (9.5197918 8.244384 12.24916) with tilt (1.518066e-15 9.9598616e-13 -2.6403981e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022696 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021602496 estimated relative force accuracy = 6.5055274e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.17562984 -1.3012687 -12344.731 -12344.79 -18313.557 3.1514808e-09 -6.9673455e-08 0.0055938399 -30.007969 -12183.302 -12183.36 -18074.076 3.1102697e-09 -6.8762353e-08 0.0055206908 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5221623 -8.244384 -12.24916) to (9.5221623 8.244384 12.24916) with tilt (1.518066e-15 9.9598616e-13 -2.6403981e-06) triclinic box = (-9.5221623 -8.2464368 -12.24916) to (9.5221623 8.2464368 12.24916) with tilt (1.518066e-15 9.9598616e-13 -2.6403981e-06) triclinic box = (-9.5221623 -8.2464368 -12.25221) to (9.5221623 8.2464368 12.25221) with tilt (1.518066e-15 9.9598616e-13 -2.6403981e-06) triclinic box = (-9.5221623 -8.2464368 -12.25221) to (9.5221623 8.2464368 12.25221) with tilt (1.518444e-15 9.9598616e-13 -2.6403981e-06) triclinic box = (-9.5221623 -8.2464368 -12.25221) to (9.5221623 8.2464368 12.25221) with tilt (1.518444e-15 9.9623416e-13 -2.6403981e-06) triclinic box = (-9.5221623 -8.2464368 -12.25221) to (9.5221623 8.2464368 12.25221) with tilt (1.518444e-15 9.9623416e-13 -2.6410556e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021338 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021617926 estimated relative force accuracy = 6.5101742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.18664665 -1.3011459 -13113.989 -13114.053 -19366.382 3.3078064e-09 -6.9640125e-08 0.0051329959 -30.005137 -12942.501 -12942.564 -19113.133 3.2645511e-09 -6.872946e-08 0.0050658731 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5245327 -8.2464368 -12.25221) to (9.5245327 8.2464368 12.25221) with tilt (1.518444e-15 9.9623416e-13 -2.6410556e-06) triclinic box = (-9.5245327 -8.2484897 -12.25221) to (9.5245327 8.2484897 12.25221) with tilt (1.518444e-15 9.9623416e-13 -2.6410556e-06) triclinic box = (-9.5245327 -8.2484897 -12.25526) to (9.5245327 8.2484897 12.25526) with tilt (1.518444e-15 9.9623416e-13 -2.6410556e-06) triclinic box = (-9.5245327 -8.2484897 -12.25526) to (9.5245327 8.2484897 12.25526) with tilt (1.518822e-15 9.9623416e-13 -2.6410556e-06) triclinic box = (-9.5245327 -8.2484897 -12.25526) to (9.5245327 8.2484897 12.25526) with tilt (1.518822e-15 9.9648217e-13 -2.6410556e-06) triclinic box = (-9.5245327 -8.2484897 -12.25526) to (9.5245327 8.2484897 12.25526) with tilt (1.518822e-15 9.9648217e-13 -2.6417131e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019979 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021633365 estimated relative force accuracy = 6.5148235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.19766501 -1.301016 -13882.353 -13882.42 -20417.964 3.4690388e-09 -7.0087739e-08 0.0051379198 -30.002143 -13700.817 -13700.884 -20150.964 3.4236751e-09 -6.917122e-08 0.0050707326 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5269032 -8.2484897 -12.25526) to (9.5269032 8.2484897 12.25526) with tilt (1.518822e-15 9.9648217e-13 -2.6417131e-06) triclinic box = (-9.5269032 -8.2505426 -12.25526) to (9.5269032 8.2505426 12.25526) with tilt (1.518822e-15 9.9648217e-13 -2.6417131e-06) triclinic box = (-9.5269032 -8.2505426 -12.25831) to (9.5269032 8.2505426 12.25831) with tilt (1.518822e-15 9.9648217e-13 -2.6417131e-06) triclinic box = (-9.5269032 -8.2505426 -12.25831) to (9.5269032 8.2505426 12.25831) with tilt (1.5192e-15 9.9648217e-13 -2.6417131e-06) triclinic box = (-9.5269032 -8.2505426 -12.25831) to (9.5269032 8.2505426 12.25831) with tilt (1.5192e-15 9.9673017e-13 -2.6417131e-06) triclinic box = (-9.5269032 -8.2505426 -12.25831) to (9.5269032 8.2505426 12.25831) with tilt (1.5192e-15 9.9673017e-13 -2.6423705e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018622 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021648812 estimated relative force accuracy = 6.5194754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.20868492 -1.300879 -14649.795 -14649.866 -21468.286 3.6331439e-09 -7.0753267e-08 0.0053522089 -29.998984 -14458.223 -14458.294 -21187.551 3.5856342e-09 -6.9828046e-08 0.0052822195 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5292737 -8.2505426 -12.25831) to (9.5292737 8.2505426 12.25831) with tilt (1.5192e-15 9.9673017e-13 -2.6423705e-06) triclinic box = (-9.5292737 -8.2525955 -12.25831) to (9.5292737 8.2525955 12.25831) with tilt (1.5192e-15 9.9673017e-13 -2.6423705e-06) triclinic box = (-9.5292737 -8.2525955 -12.26136) to (9.5292737 8.2525955 12.26136) with tilt (1.5192e-15 9.9673017e-13 -2.6423705e-06) triclinic box = (-9.5292737 -8.2525955 -12.26136) to (9.5292737 8.2525955 12.26136) with tilt (1.519578e-15 9.9673017e-13 -2.6423705e-06) triclinic box = (-9.5292737 -8.2525955 -12.26136) to (9.5292737 8.2525955 12.26136) with tilt (1.519578e-15 9.9697818e-13 -2.6423705e-06) triclinic box = (-9.5292737 -8.2525955 -12.26136) to (9.5292737 8.2525955 12.26136) with tilt (1.519578e-15 9.9697818e-13 -2.643028e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017264 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021664267 estimated relative force accuracy = 6.5241298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1176 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0.21970652 -1.3007347 -15416.337 -15416.41 -22517.339 3.8013288e-09 -7.1054265e-08 0.0056476663 -29.995654 -15214.742 -15214.814 -22222.886 3.7516198e-09 -7.0125107e-08 0.0055738133 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 366.6519509437505917 found at scale 1 at step number 0 Changing box ... triclinic box = (-9.4818644 -8.2525955 -12.26136) to (9.4818644 8.2525955 12.26136) with tilt (1.519578e-15 9.9697818e-13 -2.643028e-06) triclinic box = (-9.4818644 -8.2115378 -12.26136) to (9.4818644 8.2115378 12.26136) with tilt (1.519578e-15 9.9697818e-13 -2.643028e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.519578e-15 9.9697818e-13 -2.643028e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5120179e-15 9.9697818e-13 -2.643028e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.643028e-06) triclinic box = (-9.4818644 -8.2115378 -12.200359) to (9.4818644 8.2115378 12.200359) with tilt (1.5120179e-15 9.9201809e-13 -2.6298786e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044437 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021356771 estimated relative force accuracy = 6.4315281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 1176 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1176 0 -1.3022454 89.445604 89.444932 -1293.4208 4.2516152e-09 -7.2409424e-08 0.0057745756 -30.030493 88.275948 88.275285 -1276.5071 4.1960179e-09 -7.1462545e-08 0.005699063 1180 0 -1.3022472 -31.504555 -31.502991 8.8889995 1.2734703e-09 -4.3193727e-08 0.0040439395 -30.030535 -31.092579 -31.091035 8.7727604 1.2568175e-09 -4.2628894e-08 0.003991058 Loop time of 0.11485 on 1 procs for 4 steps with 432 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 = -30.0304926642571 -30.0305350331251 -30.0305350331251 Force two-norm initial, final = 142.18625 4.9611082 Force max component initial, final = 141.51146 3.4451315 Final line search alpha, max atom move = 2.1919241e-07 7.5514666e-07 Iterations, force evaluations = 4 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055977 | 0.055977 | 0.055977 | 0.0 | 48.74 Bond | 0.012476 | 0.012476 | 0.012476 | 0.0 | 10.86 Kspace | 0.017946 | 0.017946 | 0.017946 | 0.0 | 15.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037123 | 0.00037123 | 0.00037123 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8981e-05 | 3.8981e-05 | 3.8981e-05 | 0.0 | 0.03 Other | | 0.02804 | | | 24.41 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044676 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021355355 estimated relative force accuracy = 6.4311018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 1180 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1180 0.014107849 -1.3022472 -31.505477 -31.503919 8.5565251 1.2643616e-09 -4.3375627e-08 0.0040296451 -30.030535 -31.093488 -31.09195 8.4446337 1.2478278e-09 -4.2808416e-08 0.0039769505 1223 0.00041224386 -1.302249 82.307522 82.307563 -1176.528 -2.9617918e-09 -2.1478944e-08 0.0058108274 -30.030575 81.231208 81.231249 -1161.1428 -2.9230612e-09 -2.1198069e-08 0.0057348407 Loop time of 0.193574 on 1 procs for 43 steps with 432 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 = -30.0305350478901 -30.0305743802271 -30.0305745509755 Force two-norm initial, final = 5.5135423 0.15426804 Force max component initial, final = 0.32533474 0.0095065692 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12685 | 0.12685 | 0.12685 | 0.0 | 65.53 Bond | 0.025451 | 0.025451 | 0.025451 | 0.0 | 13.15 Kspace | 0.039883 | 0.039883 | 0.039883 | 0.0 | 20.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008722 | 0.0008722 | 0.0008722 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000515 | | | 0.27 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-9.4344803 -8.2115598 -12.197302) to (9.4344803 8.2115598 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4344803 -8.170502 -12.197302) to (9.4344803 8.170502 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4344803 -8.170502 -12.136316) to (9.4344803 8.170502 12.136316) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4344803 -8.170502 -12.136316) to (9.4344803 8.170502 12.136316) with tilt (2.9757375e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4344803 -8.170502 -12.136316) to (9.4344803 8.170502 12.136316) with tilt (2.9757375e-14 6.1422779e-13 -2.6073186e-06) triclinic box = (-9.4344803 -8.170502 -12.136316) to (9.4344803 8.170502 12.136316) with tilt (2.9757375e-14 6.1422779e-13 -2.5942821e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27071884 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021051278 estimated relative force accuracy = 6.3395299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.21977055 -1.3009629 15938.531 15938.615 20582.976 -2.9563545e-09 -2.1813624e-08 0.0060793943 -30.000917 15730.107 15730.19 20313.818 -2.917695e-09 -2.1528373e-08 0.0059998957 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4368507 -8.170502 -12.136316) to (9.4368507 8.170502 12.136316) with tilt (2.9757375e-14 6.1422779e-13 -2.5942821e-06) triclinic box = (-9.4368507 -8.1725549 -12.136316) to (9.4368507 8.1725549 12.136316) with tilt (2.9757375e-14 6.1422779e-13 -2.5942821e-06) triclinic box = (-9.4368507 -8.1725549 -12.139365) to (9.4368507 8.1725549 12.139365) with tilt (2.9757375e-14 6.1422779e-13 -2.5942821e-06) triclinic box = (-9.4368507 -8.1725549 -12.139365) to (9.4368507 8.1725549 12.139365) with tilt (2.9764852e-14 6.1422779e-13 -2.5942821e-06) triclinic box = (-9.4368507 -8.1725549 -12.139365) to (9.4368507 8.1725549 12.139365) with tilt (2.9764852e-14 6.1438212e-13 -2.5942821e-06) triclinic box = (-9.4368507 -8.1725549 -12.139365) to (9.4368507 8.1725549 12.139365) with tilt (2.9764852e-14 6.1438212e-13 -2.5949339e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070523 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021066402 estimated relative force accuracy = 6.3440843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.2088307 -1.3009898 15167.449 15167.528 19483.169 -2.9244136e-09 -2.1820993e-08 0.0061972935 -30.001539 14969.108 14969.186 19228.393 -2.8861718e-09 -2.1535646e-08 0.0061162532 Loop time of 1.413e-06 on 1 procs for 0 steps with 432 atoms 141.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.413e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4392212 -8.1725549 -12.139365) to (9.4392212 8.1725549 12.139365) with tilt (2.9764852e-14 6.1438212e-13 -2.5949339e-06) triclinic box = (-9.4392212 -8.1746078 -12.139365) to (9.4392212 8.1746078 12.139365) with tilt (2.9764852e-14 6.1438212e-13 -2.5949339e-06) triclinic box = (-9.4392212 -8.1746078 -12.142414) to (9.4392212 8.1746078 12.142414) with tilt (2.9764852e-14 6.1438212e-13 -2.5949339e-06) triclinic box = (-9.4392212 -8.1746078 -12.142414) to (9.4392212 8.1746078 12.142414) with tilt (2.9772329e-14 6.1438212e-13 -2.5949339e-06) triclinic box = (-9.4392212 -8.1746078 -12.142414) to (9.4392212 8.1746078 12.142414) with tilt (2.9772329e-14 6.1453645e-13 -2.5949339e-06) triclinic box = (-9.4392212 -8.1746078 -12.142414) to (9.4392212 8.1746078 12.142414) with tilt (2.9772329e-14 6.1453645e-13 -2.5955857e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069162 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021081533 estimated relative force accuracy = 6.3486412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.1978778 -1.3011217 14364.754 14364.83 18383.682 -2.9386042e-09 -2.2735949e-08 0.0067397933 -30.00458 14176.91 14176.985 18143.283 -2.9001769e-09 -2.2438637e-08 0.0066516589 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4415917 -8.1746078 -12.142414) to (9.4415917 8.1746078 12.142414) with tilt (2.9772329e-14 6.1453645e-13 -2.5955857e-06) triclinic box = (-9.4415917 -8.1766607 -12.142414) to (9.4415917 8.1766607 12.142414) with tilt (2.9772329e-14 6.1453645e-13 -2.5955857e-06) triclinic box = (-9.4415917 -8.1766607 -12.145464) to (9.4415917 8.1766607 12.145464) with tilt (2.9772329e-14 6.1453645e-13 -2.5955857e-06) triclinic box = (-9.4415917 -8.1766607 -12.145464) to (9.4415917 8.1766607 12.145464) with tilt (2.9779805e-14 6.1453645e-13 -2.5955857e-06) triclinic box = (-9.4415917 -8.1766607 -12.145464) to (9.4415917 8.1766607 12.145464) with tilt (2.9779805e-14 6.1469078e-13 -2.5955857e-06) triclinic box = (-9.4415917 -8.1766607 -12.145464) to (9.4415917 8.1766607 12.145464) with tilt (2.9779805e-14 6.1469078e-13 -2.5962375e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27067801 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021096674 estimated relative force accuracy = 6.3532006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.18692299 -1.3012461 13563.044 13563.113 17285.579 -2.9589187e-09 -2.3264799e-08 0.0058715692 -30.007448 13385.684 13385.752 17059.54 -2.9202257e-09 -2.2960571e-08 0.0057947883 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4439622 -8.1766607 -12.145464) to (9.4439622 8.1766607 12.145464) with tilt (2.9779805e-14 6.1469078e-13 -2.5962375e-06) triclinic box = (-9.4439622 -8.1787135 -12.145464) to (9.4439622 8.1787135 12.145464) with tilt (2.9779805e-14 6.1469078e-13 -2.5962375e-06) triclinic box = (-9.4439622 -8.1787135 -12.148513) to (9.4439622 8.1787135 12.148513) with tilt (2.9779805e-14 6.1469078e-13 -2.5962375e-06) triclinic box = (-9.4439622 -8.1787135 -12.148513) to (9.4439622 8.1787135 12.148513) with tilt (2.9787282e-14 6.1469078e-13 -2.5962375e-06) triclinic box = (-9.4439622 -8.1787135 -12.148513) to (9.4439622 8.1787135 12.148513) with tilt (2.9787282e-14 6.1484511e-13 -2.5962375e-06) triclinic box = (-9.4439622 -8.1787135 -12.148513) to (9.4439622 8.1787135 12.148513) with tilt (2.9787282e-14 6.1484511e-13 -2.5968894e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706644 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021111822 estimated relative force accuracy = 6.3577626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.17596634 -1.3013634 12762.317 12762.382 16188.804 -2.9239011e-09 -2.3191223e-08 0.006270884 -30.010153 12595.428 12595.492 15977.107 -2.885666e-09 -2.2887957e-08 0.0061888813 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4463326 -8.1787135 -12.148513) to (9.4463326 8.1787135 12.148513) with tilt (2.9787282e-14 6.1484511e-13 -2.5968894e-06) triclinic box = (-9.4463326 -8.1807664 -12.148513) to (9.4463326 8.1807664 12.148513) with tilt (2.9787282e-14 6.1484511e-13 -2.5968894e-06) triclinic box = (-9.4463326 -8.1807664 -12.151562) to (9.4463326 8.1807664 12.151562) with tilt (2.9787282e-14 6.1484511e-13 -2.5968894e-06) triclinic box = (-9.4463326 -8.1807664 -12.151562) to (9.4463326 8.1807664 12.151562) with tilt (2.9794759e-14 6.1484511e-13 -2.5968894e-06) triclinic box = (-9.4463326 -8.1807664 -12.151562) to (9.4463326 8.1807664 12.151562) with tilt (2.9794759e-14 6.1499944e-13 -2.5968894e-06) triclinic box = (-9.4463326 -8.1807664 -12.151562) to (9.4463326 8.1807664 12.151562) with tilt (2.9794759e-14 6.1499944e-13 -2.5975412e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065079 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002112698 estimated relative force accuracy = 6.3623271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.1650078 -1.3014732 11962.578 11962.639 15093.422 -2.9116858e-09 -2.2732524e-08 0.0056408831 -30.012685 11806.146 11806.207 14896.05 -2.8736104e-09 -2.2435257e-08 0.0055671187 Loop time of 1.093e-06 on 1 procs for 0 steps with 432 atoms 183.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.093e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4487031 -8.1807664 -12.151562) to (9.4487031 8.1807664 12.151562) with tilt (2.9794759e-14 6.1499944e-13 -2.5975412e-06) triclinic box = (-9.4487031 -8.1828193 -12.151562) to (9.4487031 8.1828193 12.151562) with tilt (2.9794759e-14 6.1499944e-13 -2.5975412e-06) triclinic box = (-9.4487031 -8.1828193 -12.154612) to (9.4487031 8.1828193 12.154612) with tilt (2.9794759e-14 6.1499944e-13 -2.5975412e-06) triclinic box = (-9.4487031 -8.1828193 -12.154612) to (9.4487031 8.1828193 12.154612) with tilt (2.9802236e-14 6.1499944e-13 -2.5975412e-06) triclinic box = (-9.4487031 -8.1828193 -12.154612) to (9.4487031 8.1828193 12.154612) with tilt (2.9802236e-14 6.1515376e-13 -2.5975412e-06) triclinic box = (-9.4487031 -8.1828193 -12.154612) to (9.4487031 8.1828193 12.154612) with tilt (2.9802236e-14 6.1515376e-13 -2.598193e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063718 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021142145 estimated relative force accuracy = 6.3668942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.15404755 -1.301576 11163.788 11163.846 13999.377 -2.8973579e-09 -2.2573929e-08 0.006030241 -30.015055 11017.802 11017.86 13816.311 -2.8594699e-09 -2.2278735e-08 0.0059513852 Loop time of 1.112e-06 on 1 procs for 0 steps with 432 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4510736 -8.1828193 -12.154612) to (9.4510736 8.1828193 12.154612) with tilt (2.9802236e-14 6.1515376e-13 -2.598193e-06) triclinic box = (-9.4510736 -8.1848722 -12.154612) to (9.4510736 8.1848722 12.154612) with tilt (2.9802236e-14 6.1515376e-13 -2.598193e-06) triclinic box = (-9.4510736 -8.1848722 -12.157661) to (9.4510736 8.1848722 12.157661) with tilt (2.9802236e-14 6.1515376e-13 -2.598193e-06) triclinic box = (-9.4510736 -8.1848722 -12.157661) to (9.4510736 8.1848722 12.157661) with tilt (2.9809712e-14 6.1515376e-13 -2.598193e-06) triclinic box = (-9.4510736 -8.1848722 -12.157661) to (9.4510736 8.1848722 12.157661) with tilt (2.9809712e-14 6.1530809e-13 -2.598193e-06) triclinic box = (-9.4510736 -8.1848722 -12.157661) to (9.4510736 8.1848722 12.157661) with tilt (2.9809712e-14 6.1530809e-13 -2.5988449e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062357 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021157319 estimated relative force accuracy = 6.3714639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.14308529 -1.3016713 10365.996 10366.051 12906.678 -2.9680623e-09 -2.2255448e-08 0.0056347676 -30.017252 10230.443 10230.497 12737.901 -2.9292498e-09 -2.196442e-08 0.0055610832 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.453444 -8.1848722 -12.157661) to (9.453444 8.1848722 12.157661) with tilt (2.9809712e-14 6.1530809e-13 -2.5988449e-06) triclinic box = (-9.453444 -8.1869251 -12.157661) to (9.453444 8.1869251 12.157661) with tilt (2.9809712e-14 6.1530809e-13 -2.5988449e-06) triclinic box = (-9.453444 -8.1869251 -12.16071) to (9.453444 8.1869251 12.16071) with tilt (2.9809712e-14 6.1530809e-13 -2.5988449e-06) triclinic box = (-9.453444 -8.1869251 -12.16071) to (9.453444 8.1869251 12.16071) with tilt (2.9817189e-14 6.1530809e-13 -2.5988449e-06) triclinic box = (-9.453444 -8.1869251 -12.16071) to (9.453444 8.1869251 12.16071) with tilt (2.9817189e-14 6.1546242e-13 -2.5988449e-06) triclinic box = (-9.453444 -8.1869251 -12.16071) to (9.453444 8.1869251 12.16071) with tilt (2.9817189e-14 6.1546242e-13 -2.5994967e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27060997 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021172502 estimated relative force accuracy = 6.3760361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.13212128 -1.3017592 9569.1878 9569.2375 11815.341 -2.923602e-09 -2.161064e-08 0.0060404311 -30.019281 9444.0541 9444.1031 11660.835 -2.8853709e-09 -2.1328043e-08 0.005961442 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4558145 -8.1869251 -12.16071) to (9.4558145 8.1869251 12.16071) with tilt (2.9817189e-14 6.1546242e-13 -2.5994967e-06) triclinic box = (-9.4558145 -8.188978 -12.16071) to (9.4558145 8.188978 12.16071) with tilt (2.9817189e-14 6.1546242e-13 -2.5994967e-06) triclinic box = (-9.4558145 -8.188978 -12.16376) to (9.4558145 8.188978 12.16376) with tilt (2.9817189e-14 6.1546242e-13 -2.5994967e-06) triclinic box = (-9.4558145 -8.188978 -12.16376) to (9.4558145 8.188978 12.16376) with tilt (2.9824666e-14 6.1546242e-13 -2.5994967e-06) triclinic box = (-9.4558145 -8.188978 -12.16376) to (9.4558145 8.188978 12.16376) with tilt (2.9824666e-14 6.1561675e-13 -2.5994967e-06) triclinic box = (-9.4558145 -8.188978 -12.16376) to (9.4558145 8.188978 12.16376) with tilt (2.9824666e-14 6.1561675e-13 -2.6001485e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059636 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021187693 estimated relative force accuracy = 6.3806109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.12115535 -1.3018401 8773.3028 8773.347 10725.346 -2.803727e-09 -2.1783667e-08 0.0056548401 -30.021147 8658.5767 8658.6203 10585.094 -2.7670634e-09 -2.1498808e-08 0.0055808933 Loop time of 7.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.458185 -8.188978 -12.16376) to (9.458185 8.188978 12.16376) with tilt (2.9824666e-14 6.1561675e-13 -2.6001485e-06) triclinic box = (-9.458185 -8.1910309 -12.16376) to (9.458185 8.1910309 12.16376) with tilt (2.9824666e-14 6.1561675e-13 -2.6001485e-06) triclinic box = (-9.458185 -8.1910309 -12.166809) to (9.458185 8.1910309 12.166809) with tilt (2.9824666e-14 6.1561675e-13 -2.6001485e-06) triclinic box = (-9.458185 -8.1910309 -12.166809) to (9.458185 8.1910309 12.166809) with tilt (2.9832143e-14 6.1561675e-13 -2.6001485e-06) triclinic box = (-9.458185 -8.1910309 -12.166809) to (9.458185 8.1910309 12.166809) with tilt (2.9832143e-14 6.1577108e-13 -2.6001485e-06) triclinic box = (-9.458185 -8.1910309 -12.166809) to (9.458185 8.1910309 12.166809) with tilt (2.9832143e-14 6.1577108e-13 -2.6008003e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058276 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021202893 estimated relative force accuracy = 6.3851882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.1101878 -1.3019137 7978.4175 7978.4592 9636.6786 -2.6982475e-09 -2.2054667e-08 0.0059137661 -30.022844 7874.0858 7874.1271 9510.6623 -2.6629632e-09 -2.1766264e-08 0.0058364334 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4605555 -8.1910309 -12.166809) to (9.4605555 8.1910309 12.166809) with tilt (2.9832143e-14 6.1577108e-13 -2.6008003e-06) triclinic box = (-9.4605555 -8.1930838 -12.166809) to (9.4605555 8.1930838 12.166809) with tilt (2.9832143e-14 6.1577108e-13 -2.6008003e-06) triclinic box = (-9.4605555 -8.1930838 -12.169858) to (9.4605555 8.1930838 12.169858) with tilt (2.9832143e-14 6.1577108e-13 -2.6008003e-06) triclinic box = (-9.4605555 -8.1930838 -12.169858) to (9.4605555 8.1930838 12.169858) with tilt (2.9839619e-14 6.1577108e-13 -2.6008003e-06) triclinic box = (-9.4605555 -8.1930838 -12.169858) to (9.4605555 8.1930838 12.169858) with tilt (2.9839619e-14 6.1592541e-13 -2.6008003e-06) triclinic box = (-9.4605555 -8.1930838 -12.169858) to (9.4605555 8.1930838 12.169858) with tilt (2.9839619e-14 6.1592541e-13 -2.6014522e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27056915 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021218101 estimated relative force accuracy = 6.389768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.099218188 -1.3019798 7184.497 7184.5343 8549.3882 -2.6418361e-09 -2.2219996e-08 0.0057361723 -30.024368 7090.5472 7090.584 8437.5901 -2.6072895e-09 -2.1929431e-08 0.0056611619 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4629259 -8.1930838 -12.169858) to (9.4629259 8.1930838 12.169858) with tilt (2.9839619e-14 6.1592541e-13 -2.6014522e-06) triclinic box = (-9.4629259 -8.1951367 -12.169858) to (9.4629259 8.1951367 12.169858) with tilt (2.9839619e-14 6.1592541e-13 -2.6014522e-06) triclinic box = (-9.4629259 -8.1951367 -12.172907) to (9.4629259 8.1951367 12.172907) with tilt (2.9839619e-14 6.1592541e-13 -2.6014522e-06) triclinic box = (-9.4629259 -8.1951367 -12.172907) to (9.4629259 8.1951367 12.172907) with tilt (2.9847096e-14 6.1592541e-13 -2.6014522e-06) triclinic box = (-9.4629259 -8.1951367 -12.172907) to (9.4629259 8.1951367 12.172907) with tilt (2.9847096e-14 6.1607974e-13 -2.6014522e-06) triclinic box = (-9.4629259 -8.1951367 -12.172907) to (9.4629259 8.1951367 12.172907) with tilt (2.9847096e-14 6.1607974e-13 -2.602104e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055555 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021233317 estimated relative force accuracy = 6.3943504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.088246842 -1.3020389 6391.5241 6391.5564 7463.3923 -2.5024674e-09 -2.2573303e-08 0.0062128408 -30.025731 6307.9439 6307.9757 7365.7955 -2.4697433e-09 -2.2278118e-08 0.0061315972 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4652964 -8.1951367 -12.172907) to (9.4652964 8.1951367 12.172907) with tilt (2.9847096e-14 6.1607974e-13 -2.602104e-06) triclinic box = (-9.4652964 -8.1971895 -12.172907) to (9.4652964 8.1971895 12.172907) with tilt (2.9847096e-14 6.1607974e-13 -2.602104e-06) triclinic box = (-9.4652964 -8.1971895 -12.175957) to (9.4652964 8.1971895 12.175957) with tilt (2.9847096e-14 6.1607974e-13 -2.602104e-06) triclinic box = (-9.4652964 -8.1971895 -12.175957) to (9.4652964 8.1971895 12.175957) with tilt (2.9854573e-14 6.1607974e-13 -2.602104e-06) triclinic box = (-9.4652964 -8.1971895 -12.175957) to (9.4652964 8.1971895 12.175957) with tilt (2.9854573e-14 6.1623406e-13 -2.602104e-06) triclinic box = (-9.4652964 -8.1971895 -12.175957) to (9.4652964 8.1971895 12.175957) with tilt (2.9854573e-14 6.1623406e-13 -2.6027558e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054195 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021248542 estimated relative force accuracy = 6.3989354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.077273827 -1.3020904 5599.5535 5599.5818 6378.7805 -2.4223462e-09 -2.2550664e-08 0.0055157707 -30.026918 5526.3296 5526.3576 6295.3669 -2.3906698e-09 -2.2255775e-08 0.0054436424 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4676669 -8.1971895 -12.175957) to (9.4676669 8.1971895 12.175957) with tilt (2.9854573e-14 6.1623406e-13 -2.6027558e-06) triclinic box = (-9.4676669 -8.1992424 -12.175957) to (9.4676669 8.1992424 12.175957) with tilt (2.9854573e-14 6.1623406e-13 -2.6027558e-06) triclinic box = (-9.4676669 -8.1992424 -12.179006) to (9.4676669 8.1992424 12.179006) with tilt (2.9854573e-14 6.1623406e-13 -2.6027558e-06) triclinic box = (-9.4676669 -8.1992424 -12.179006) to (9.4676669 8.1992424 12.179006) with tilt (2.9862049e-14 6.1623406e-13 -2.6027558e-06) triclinic box = (-9.4676669 -8.1992424 -12.179006) to (9.4676669 8.1992424 12.179006) with tilt (2.9862049e-14 6.1638839e-13 -2.6027558e-06) triclinic box = (-9.4676669 -8.1992424 -12.179006) to (9.4676669 8.1992424 12.179006) with tilt (2.9862049e-14 6.1638839e-13 -2.6034077e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27052835 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021263776 estimated relative force accuracy = 6.4035229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.06629889 -1.3021351 4808.4818 4808.5062 5295.4639 -2.4342758e-09 -2.2067548e-08 0.0060619437 -30.027948 4745.6026 4745.6267 5226.2165 -2.4024434e-09 -2.1778977e-08 0.0059826733 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4700374 -8.1992424 -12.179006) to (9.4700374 8.1992424 12.179006) with tilt (2.9862049e-14 6.1638839e-13 -2.6034077e-06) triclinic box = (-9.4700374 -8.2012953 -12.179006) to (9.4700374 8.2012953 12.179006) with tilt (2.9862049e-14 6.1638839e-13 -2.6034077e-06) triclinic box = (-9.4700374 -8.2012953 -12.182055) to (9.4700374 8.2012953 12.182055) with tilt (2.9862049e-14 6.1638839e-13 -2.6034077e-06) triclinic box = (-9.4700374 -8.2012953 -12.182055) to (9.4700374 8.2012953 12.182055) with tilt (2.9869526e-14 6.1638839e-13 -2.6034077e-06) triclinic box = (-9.4700374 -8.2012953 -12.182055) to (9.4700374 8.2012953 12.182055) with tilt (2.9869526e-14 6.1654272e-13 -2.6034077e-06) triclinic box = (-9.4700374 -8.2012953 -12.182055) to (9.4700374 8.2012953 12.182055) with tilt (2.9869526e-14 6.1654272e-13 -2.6040595e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051475 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021279018 estimated relative force accuracy = 6.408113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.055322112 -1.302172 4018.4163 4018.4371 4213.4998 -2.4385796e-09 -2.1989769e-08 0.005582984 -30.028801 3965.8685 3965.889 4158.401 -2.406691e-09 -2.1702215e-08 0.0055099768 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4724078 -8.2012953 -12.182055) to (9.4724078 8.2012953 12.182055) with tilt (2.9869526e-14 6.1654272e-13 -2.6040595e-06) triclinic box = (-9.4724078 -8.2033482 -12.182055) to (9.4724078 8.2033482 12.182055) with tilt (2.9869526e-14 6.1654272e-13 -2.6040595e-06) triclinic box = (-9.4724078 -8.2033482 -12.185105) to (9.4724078 8.2033482 12.185105) with tilt (2.9869526e-14 6.1654272e-13 -2.6040595e-06) triclinic box = (-9.4724078 -8.2033482 -12.185105) to (9.4724078 8.2033482 12.185105) with tilt (2.9877003e-14 6.1654272e-13 -2.6040595e-06) triclinic box = (-9.4724078 -8.2033482 -12.185105) to (9.4724078 8.2033482 12.185105) with tilt (2.9877003e-14 6.1669705e-13 -2.6040595e-06) triclinic box = (-9.4724078 -8.2033482 -12.185105) to (9.4724078 8.2033482 12.185105) with tilt (2.9877003e-14 6.1669705e-13 -2.6047113e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050115 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021294268 estimated relative force accuracy = 6.4127057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.044343735 -1.3022021 3229.2817 3229.2992 3132.8313 -2.4584943e-09 -2.2644057e-08 0.005811561 -30.029494 3187.0532 3187.0705 3091.8641 -2.4263453e-09 -2.2347946e-08 0.0057355647 Loop time of 8.11e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4747783 -8.2033482 -12.185105) to (9.4747783 8.2033482 12.185105) with tilt (2.9877003e-14 6.1669705e-13 -2.6047113e-06) triclinic box = (-9.4747783 -8.2054011 -12.185105) to (9.4747783 8.2054011 12.185105) with tilt (2.9877003e-14 6.1669705e-13 -2.6047113e-06) triclinic box = (-9.4747783 -8.2054011 -12.188154) to (9.4747783 8.2054011 12.188154) with tilt (2.9877003e-14 6.1669705e-13 -2.6047113e-06) triclinic box = (-9.4747783 -8.2054011 -12.188154) to (9.4747783 8.2054011 12.188154) with tilt (2.988448e-14 6.1669705e-13 -2.6047113e-06) triclinic box = (-9.4747783 -8.2054011 -12.188154) to (9.4747783 8.2054011 12.188154) with tilt (2.988448e-14 6.1685138e-13 -2.6047113e-06) triclinic box = (-9.4747783 -8.2054011 -12.188154) to (9.4747783 8.2054011 12.188154) with tilt (2.988448e-14 6.1685138e-13 -2.6053632e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27048755 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021309527 estimated relative force accuracy = 6.4173009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.033363497 -1.3022246 2441.1216 2441.1349 2053.5394 -2.3667146e-09 -2.2975995e-08 0.0057596493 -30.030013 2409.1997 2409.2128 2026.6858 -2.3357657e-09 -2.2675544e-08 0.0056843319 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4771488 -8.2054011 -12.188154) to (9.4771488 8.2054011 12.188154) with tilt (2.988448e-14 6.1685138e-13 -2.6053632e-06) triclinic box = (-9.4771488 -8.207454 -12.188154) to (9.4771488 8.207454 12.188154) with tilt (2.988448e-14 6.1685138e-13 -2.6053632e-06) triclinic box = (-9.4771488 -8.207454 -12.191203) to (9.4771488 8.207454 12.191203) with tilt (2.988448e-14 6.1685138e-13 -2.6053632e-06) triclinic box = (-9.4771488 -8.207454 -12.191203) to (9.4771488 8.207454 12.191203) with tilt (2.9891956e-14 6.1685138e-13 -2.6053632e-06) triclinic box = (-9.4771488 -8.207454 -12.191203) to (9.4771488 8.207454 12.191203) with tilt (2.9891956e-14 6.1700571e-13 -2.6053632e-06) triclinic box = (-9.4771488 -8.207454 -12.191203) to (9.4771488 8.207454 12.191203) with tilt (2.9891956e-14 6.1700571e-13 -2.606015e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047395 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021324795 estimated relative force accuracy = 6.4218986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.022381538 -1.30224 1653.8986 1653.9066 975.5173 -2.235792e-09 -2.3091147e-08 0.0060772141 -30.030368 1632.271 1632.2789 962.76072 -2.2065552e-09 -2.278919e-08 0.005997744 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4795192 -8.207454 -12.191203) to (9.4795192 8.207454 12.191203) with tilt (2.9891956e-14 6.1700571e-13 -2.606015e-06) triclinic box = (-9.4795192 -8.2095069 -12.191203) to (9.4795192 8.2095069 12.191203) with tilt (2.9891956e-14 6.1700571e-13 -2.606015e-06) triclinic box = (-9.4795192 -8.2095069 -12.194253) to (9.4795192 8.2095069 12.194253) with tilt (2.9891956e-14 6.1700571e-13 -2.606015e-06) triclinic box = (-9.4795192 -8.2095069 -12.194253) to (9.4795192 8.2095069 12.194253) with tilt (2.9899433e-14 6.1700571e-13 -2.606015e-06) triclinic box = (-9.4795192 -8.2095069 -12.194253) to (9.4795192 8.2095069 12.194253) with tilt (2.9899433e-14 6.1716004e-13 -2.606015e-06) triclinic box = (-9.4795192 -8.2095069 -12.194253) to (9.4795192 8.2095069 12.194253) with tilt (2.9899433e-14 6.1716004e-13 -2.6066668e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046036 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021340071 estimated relative force accuracy = 6.4264989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.011397684 -1.3022481 867.61343 867.62015 -101.17322 -2.1580719e-09 -2.3403949e-08 0.0054645564 -30.030555 856.26788 856.27451 -99.850207 -2.1298514e-09 -2.3097902e-08 0.0053930979 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4818897 -8.2095069 -12.194253) to (9.4818897 8.2095069 12.194253) with tilt (2.9899433e-14 6.1716004e-13 -2.6066668e-06) triclinic box = (-9.4818897 -8.2115598 -12.194253) to (9.4818897 8.2115598 12.194253) with tilt (2.9899433e-14 6.1716004e-13 -2.6066668e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.9899433e-14 6.1716004e-13 -2.6066668e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.990691e-14 6.1716004e-13 -2.6066668e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6066668e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044676 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021355355 estimated relative force accuracy = 6.4311018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.00041224386 -1.302249 82.307522 82.307564 -1176.528 -2.0706527e-09 -2.3930435e-08 0.0058108243 -30.030575 81.231208 81.231249 -1161.1428 -2.0435753e-09 -2.3617503e-08 0.0057348377 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4842602 -8.2115598 -12.197302) to (9.4842602 8.2115598 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4842602 -8.2136127 -12.197302) to (9.4842602 8.2136127 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4842602 -8.2136127 -12.200351) to (9.4842602 8.2136127 12.200351) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4842602 -8.2136127 -12.200351) to (9.4842602 8.2136127 12.200351) with tilt (2.9914387e-14 6.1731436e-13 -2.6073186e-06) triclinic box = (-9.4842602 -8.2136127 -12.200351) to (9.4842602 8.2136127 12.200351) with tilt (2.9914387e-14 6.1746869e-13 -2.6073186e-06) triclinic box = (-9.4842602 -8.2136127 -12.200351) to (9.4842602 8.2136127 12.200351) with tilt (2.9914387e-14 6.1746869e-13 -2.6079705e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043317 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021370648 estimated relative force accuracy = 6.4357072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.010612385 -1.3022424 -702.06321 -702.06673 -2250.5631 -1.9475996e-09 -2.4635076e-08 0.0057779576 -30.030424 -692.88252 -692.88599 -2221.1331 -1.9221314e-09 -2.431293e-08 0.0057024008 Loop time of 8.91e-07 on 1 procs for 0 steps with 432 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4866307 -8.2136127 -12.200351) to (9.4866307 8.2136127 12.200351) with tilt (2.9914387e-14 6.1746869e-13 -2.6079705e-06) triclinic box = (-9.4866307 -8.2156656 -12.200351) to (9.4866307 8.2156656 12.200351) with tilt (2.9914387e-14 6.1746869e-13 -2.6079705e-06) triclinic box = (-9.4866307 -8.2156656 -12.203401) to (9.4866307 8.2156656 12.203401) with tilt (2.9914387e-14 6.1746869e-13 -2.6079705e-06) triclinic box = (-9.4866307 -8.2156656 -12.203401) to (9.4866307 8.2156656 12.203401) with tilt (2.9921863e-14 6.1746869e-13 -2.6079705e-06) triclinic box = (-9.4866307 -8.2156656 -12.203401) to (9.4866307 8.2156656 12.203401) with tilt (2.9921863e-14 6.1762302e-13 -2.6079705e-06) triclinic box = (-9.4866307 -8.2156656 -12.203401) to (9.4866307 8.2156656 12.203401) with tilt (2.9921863e-14 6.1762302e-13 -2.6086223e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27041957 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002138595 estimated relative force accuracy = 6.4403152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.021601144 -1.3022291 -1485.5498 -1485.5573 -3323.3595 -1.7604881e-09 -2.4920762e-08 0.0060656806 -30.030117 -1466.1237 -1466.131 -3279.9008 -1.7374667e-09 -2.459488e-08 0.0059863613 Loop time of 6.91e-07 on 1 procs for 0 steps with 432 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4890011 -8.2156656 -12.203401) to (9.4890011 8.2156656 12.203401) with tilt (2.9921863e-14 6.1762302e-13 -2.6086223e-06) triclinic box = (-9.4890011 -8.2177184 -12.203401) to (9.4890011 8.2177184 12.203401) with tilt (2.9921863e-14 6.1762302e-13 -2.6086223e-06) triclinic box = (-9.4890011 -8.2177184 -12.20645) to (9.4890011 8.2177184 12.20645) with tilt (2.9921863e-14 6.1762302e-13 -2.6086223e-06) triclinic box = (-9.4890011 -8.2177184 -12.20645) to (9.4890011 8.2177184 12.20645) with tilt (2.992934e-14 6.1762302e-13 -2.6086223e-06) triclinic box = (-9.4890011 -8.2177184 -12.20645) to (9.4890011 8.2177184 12.20645) with tilt (2.992934e-14 6.1777735e-13 -2.6086223e-06) triclinic box = (-9.4890011 -8.2177184 -12.20645) to (9.4890011 8.2177184 12.20645) with tilt (2.992934e-14 6.1777735e-13 -2.6092741e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040598 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002140126 estimated relative force accuracy = 6.4449258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.032591603 -1.3022078 -2267.9777 -2267.9902 -4394.7387 -1.5432869e-09 -2.5313924e-08 0.005851245 -30.029625 -2238.32 -2238.3323 -4337.2699 -1.5231058e-09 -2.4982901e-08 0.0057747298 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4913716 -8.2177184 -12.20645) to (9.4913716 8.2177184 12.20645) with tilt (2.992934e-14 6.1777735e-13 -2.6092741e-06) triclinic box = (-9.4913716 -8.2197713 -12.20645) to (9.4913716 8.2197713 12.20645) with tilt (2.992934e-14 6.1777735e-13 -2.6092741e-06) triclinic box = (-9.4913716 -8.2197713 -12.209499) to (9.4913716 8.2197713 12.209499) with tilt (2.992934e-14 6.1777735e-13 -2.6092741e-06) triclinic box = (-9.4913716 -8.2197713 -12.209499) to (9.4913716 8.2197713 12.209499) with tilt (2.9936817e-14 6.1777735e-13 -2.6092741e-06) triclinic box = (-9.4913716 -8.2197713 -12.209499) to (9.4913716 8.2197713 12.209499) with tilt (2.9936817e-14 6.1793168e-13 -2.6092741e-06) triclinic box = (-9.4913716 -8.2197713 -12.209499) to (9.4913716 8.2197713 12.209499) with tilt (2.9936817e-14 6.1793168e-13 -2.609926e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27039239 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021416578 estimated relative force accuracy = 6.4495389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.043583769 -1.3021798 -3049.5478 -3049.5636 -5464.8861 -1.3172575e-09 -2.5944032e-08 0.0060790516 -30.02898 -3009.6697 -3009.6852 -5393.4232 -1.3000321e-09 -2.5604768e-08 0.0059995575 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4937421 -8.2197713 -12.209499) to (9.4937421 8.2197713 12.209499) with tilt (2.9936817e-14 6.1793168e-13 -2.609926e-06) triclinic box = (-9.4937421 -8.2218242 -12.209499) to (9.4937421 8.2218242 12.209499) with tilt (2.9936817e-14 6.1793168e-13 -2.609926e-06) triclinic box = (-9.4937421 -8.2218242 -12.212549) to (9.4937421 8.2218242 12.212549) with tilt (2.9936817e-14 6.1793168e-13 -2.609926e-06) triclinic box = (-9.4937421 -8.2218242 -12.212549) to (9.4937421 8.2218242 12.212549) with tilt (2.9944293e-14 6.1793168e-13 -2.609926e-06) triclinic box = (-9.4937421 -8.2218242 -12.212549) to (9.4937421 8.2218242 12.212549) with tilt (2.9944293e-14 6.1808601e-13 -2.609926e-06) triclinic box = (-9.4937421 -8.2218242 -12.212549) to (9.4937421 8.2218242 12.212549) with tilt (2.9944293e-14 6.1808601e-13 -2.6105778e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703788 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021431905 estimated relative force accuracy = 6.4541545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.054577704 -1.3021443 -3830.1742 -3830.192 -6533.718 -1.0287617e-09 -2.5885195e-08 0.0051817976 -30.028162 -3780.0881 -3780.1056 -6448.2784 -1.0153089e-09 -2.5546701e-08 0.0051140366 Loop time of 6.01e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4961125 -8.2218242 -12.212549) to (9.4961125 8.2218242 12.212549) with tilt (2.9944293e-14 6.1808601e-13 -2.6105778e-06) triclinic box = (-9.4961125 -8.2238771 -12.212549) to (9.4961125 8.2238771 12.212549) with tilt (2.9944293e-14 6.1808601e-13 -2.6105778e-06) triclinic box = (-9.4961125 -8.2238771 -12.215598) to (9.4961125 8.2238771 12.215598) with tilt (2.9944293e-14 6.1808601e-13 -2.6105778e-06) triclinic box = (-9.4961125 -8.2238771 -12.215598) to (9.4961125 8.2238771 12.215598) with tilt (2.995177e-14 6.1808601e-13 -2.6105778e-06) triclinic box = (-9.4961125 -8.2238771 -12.215598) to (9.4961125 8.2238771 12.215598) with tilt (2.995177e-14 6.1824034e-13 -2.6105778e-06) triclinic box = (-9.4961125 -8.2238771 -12.215598) to (9.4961125 8.2238771 12.215598) with tilt (2.995177e-14 6.1824034e-13 -2.6112296e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703652 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002144724 estimated relative force accuracy = 6.4587727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.065573302 -1.3021018 -4609.852 -4609.8759 -7601.2447 -7.989169e-10 -2.5862687e-08 0.0055632948 -30.02718 -4549.5702 -4549.5937 -7501.8452 -7.8846967e-10 -2.5524487e-08 0.0054905451 Loop time of 6.11e-07 on 1 procs for 0 steps with 432 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.498483 -8.2238771 -12.215598) to (9.498483 8.2238771 12.215598) with tilt (2.995177e-14 6.1824034e-13 -2.6112296e-06) triclinic box = (-9.498483 -8.22593 -12.215598) to (9.498483 8.22593 12.215598) with tilt (2.995177e-14 6.1824034e-13 -2.6112296e-06) triclinic box = (-9.498483 -8.22593 -12.218647) to (9.498483 8.22593 12.218647) with tilt (2.995177e-14 6.1824034e-13 -2.6112296e-06) triclinic box = (-9.498483 -8.22593 -12.218647) to (9.498483 8.22593 12.218647) with tilt (2.9959247e-14 6.1824034e-13 -2.6112296e-06) triclinic box = (-9.498483 -8.22593 -12.218647) to (9.498483 8.22593 12.218647) with tilt (2.9959247e-14 6.1839466e-13 -2.6112296e-06) triclinic box = (-9.498483 -8.22593 -12.218647) to (9.498483 8.22593 12.218647) with tilt (2.9959247e-14 6.1839466e-13 -2.6118815e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035161 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021462584 estimated relative force accuracy = 6.4633935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.076570653 -1.3020517 -5388.5657 -5388.5933 -8667.4547 -5.5852642e-10 -2.5939816e-08 0.0054957789 -30.026025 -5318.1009 -5318.1281 -8554.1127 -5.5122272e-10 -2.5600608e-08 0.0054239121 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5008535 -8.22593 -12.218647) to (9.5008535 8.22593 12.218647) with tilt (2.9959247e-14 6.1839466e-13 -2.6118815e-06) triclinic box = (-9.5008535 -8.2279829 -12.218647) to (9.5008535 8.2279829 12.218647) with tilt (2.9959247e-14 6.1839466e-13 -2.6118815e-06) triclinic box = (-9.5008535 -8.2279829 -12.221697) to (9.5008535 8.2279829 12.221697) with tilt (2.9959247e-14 6.1839466e-13 -2.6118815e-06) triclinic box = (-9.5008535 -8.2279829 -12.221697) to (9.5008535 8.2279829 12.221697) with tilt (2.9966724e-14 6.1839466e-13 -2.6118815e-06) triclinic box = (-9.5008535 -8.2279829 -12.221697) to (9.5008535 8.2279829 12.221697) with tilt (2.9966724e-14 6.1854899e-13 -2.6118815e-06) triclinic box = (-9.5008535 -8.2279829 -12.221697) to (9.5008535 8.2279829 12.221697) with tilt (2.9966724e-14 6.1854899e-13 -2.6125333e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27033803 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021477937 estimated relative force accuracy = 6.4680169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.08756963 -1.3019946 -6166.4007 -6166.4295 -9732.4128 -3.471761e-10 -2.6097928e-08 0.0057023639 -30.02471 -6085.7643 -6085.7927 -9605.1447 -3.4263617e-10 -2.5756652e-08 0.0056277956 Loop time of 6.21e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.503224 -8.2279829 -12.221697) to (9.503224 8.2279829 12.221697) with tilt (2.9966724e-14 6.1854899e-13 -2.6125333e-06) triclinic box = (-9.503224 -8.2300358 -12.221697) to (9.503224 8.2300358 12.221697) with tilt (2.9966724e-14 6.1854899e-13 -2.6125333e-06) triclinic box = (-9.503224 -8.2300358 -12.224746) to (9.503224 8.2300358 12.224746) with tilt (2.9966724e-14 6.1854899e-13 -2.6125333e-06) triclinic box = (-9.503224 -8.2300358 -12.224746) to (9.503224 8.2300358 12.224746) with tilt (2.99742e-14 6.1854899e-13 -2.6125333e-06) triclinic box = (-9.503224 -8.2300358 -12.224746) to (9.503224 8.2300358 12.224746) with tilt (2.99742e-14 6.1870332e-13 -2.6125333e-06) triclinic box = (-9.503224 -8.2300358 -12.224746) to (9.503224 8.2300358 12.224746) with tilt (2.99742e-14 6.1870332e-13 -2.6131851e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032444 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021493298 estimated relative force accuracy = 6.4726428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.098570322 -1.3019302 -6943.279 -6943.3127 -10796.03 -1.5186884e-10 -2.6317332e-08 0.0058414165 -30.023223 -6852.4836 -6852.5168 -10654.853 -1.4988289e-10 -2.5973187e-08 0.0057650298 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5055944 -8.2300358 -12.224746) to (9.5055944 8.2300358 12.224746) with tilt (2.99742e-14 6.1870332e-13 -2.6131851e-06) triclinic box = (-9.5055944 -8.2320887 -12.224746) to (9.5055944 8.2320887 12.224746) with tilt (2.99742e-14 6.1870332e-13 -2.6131851e-06) triclinic box = (-9.5055944 -8.2320887 -12.227795) to (9.5055944 8.2320887 12.227795) with tilt (2.99742e-14 6.1870332e-13 -2.6131851e-06) triclinic box = (-9.5055944 -8.2320887 -12.227795) to (9.5055944 8.2320887 12.227795) with tilt (2.9981677e-14 6.1870332e-13 -2.6131851e-06) triclinic box = (-9.5055944 -8.2320887 -12.227795) to (9.5055944 8.2320887 12.227795) with tilt (2.9981677e-14 6.1885765e-13 -2.6131851e-06) triclinic box = (-9.5055944 -8.2320887 -12.227795) to (9.5055944 8.2320887 12.227795) with tilt (2.9981677e-14 6.1885765e-13 -2.6138369e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031085 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021508667 estimated relative force accuracy = 6.4772713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.10957268 -1.3018585 -7719.2096 -7719.2466 -11858.386 3.6957611e-11 -2.6519368e-08 0.0056609488 -30.02157 -7618.2675 -7618.304 -11703.317 3.6474326e-11 -2.6172581e-08 0.0055869221 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5079649 -8.2320887 -12.227795) to (9.5079649 8.2320887 12.227795) with tilt (2.9981677e-14 6.1885765e-13 -2.6138369e-06) triclinic box = (-9.5079649 -8.2341416 -12.227795) to (9.5079649 8.2341416 12.227795) with tilt (2.9981677e-14 6.1885765e-13 -2.6138369e-06) triclinic box = (-9.5079649 -8.2341416 -12.230845) to (9.5079649 8.2341416 12.230845) with tilt (2.9981677e-14 6.1885765e-13 -2.6138369e-06) triclinic box = (-9.5079649 -8.2341416 -12.230845) to (9.5079649 8.2341416 12.230845) with tilt (2.9989154e-14 6.1885765e-13 -2.6138369e-06) triclinic box = (-9.5079649 -8.2341416 -12.230845) to (9.5079649 8.2341416 12.230845) with tilt (2.9989154e-14 6.1901198e-13 -2.6138369e-06) triclinic box = (-9.5079649 -8.2341416 -12.230845) to (9.5079649 8.2341416 12.230845) with tilt (2.9989154e-14 6.1901198e-13 -2.6144888e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029726 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021524045 estimated relative force accuracy = 6.4819023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.12057681 -1.3017796 -8494.2381 -8494.2805 -12919.449 2.2343893e-10 -2.6536946e-08 0.0056608108 -30.019751 -8383.1612 -8383.2031 -12750.505 2.2051707e-10 -2.6189929e-08 0.0055867859 Loop time of 8.32e-07 on 1 procs for 0 steps with 432 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5103354 -8.2341416 -12.230845) to (9.5103354 8.2341416 12.230845) with tilt (2.9989154e-14 6.1901198e-13 -2.6144888e-06) triclinic box = (-9.5103354 -8.2361945 -12.230845) to (9.5103354 8.2361945 12.230845) with tilt (2.9989154e-14 6.1901198e-13 -2.6144888e-06) triclinic box = (-9.5103354 -8.2361945 -12.233894) to (9.5103354 8.2361945 12.233894) with tilt (2.9989154e-14 6.1901198e-13 -2.6144888e-06) triclinic box = (-9.5103354 -8.2361945 -12.233894) to (9.5103354 8.2361945 12.233894) with tilt (2.9996631e-14 6.1901198e-13 -2.6144888e-06) triclinic box = (-9.5103354 -8.2361945 -12.233894) to (9.5103354 8.2361945 12.233894) with tilt (2.9996631e-14 6.1916631e-13 -2.6144888e-06) triclinic box = (-9.5103354 -8.2361945 -12.233894) to (9.5103354 8.2361945 12.233894) with tilt (2.9996631e-14 6.1916631e-13 -2.6151406e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028368 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021539432 estimated relative force accuracy = 6.4865359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.13158245 -1.3016935 -9268.3374 -9268.3815 -13979.225 4.1796848e-10 -2.6117107e-08 0.005527809 -30.017764 -9147.1379 -9147.1814 -13796.423 4.1250281e-10 -2.577558e-08 0.0054555233 Loop time of 7.51e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5127059 -8.2361945 -12.233894) to (9.5127059 8.2361945 12.233894) with tilt (2.9996631e-14 6.1916631e-13 -2.6151406e-06) triclinic box = (-9.5127059 -8.2382473 -12.233894) to (9.5127059 8.2382473 12.233894) with tilt (2.9996631e-14 6.1916631e-13 -2.6151406e-06) triclinic box = (-9.5127059 -8.2382473 -12.236943) to (9.5127059 8.2382473 12.236943) with tilt (2.9996631e-14 6.1916631e-13 -2.6151406e-06) triclinic box = (-9.5127059 -8.2382473 -12.236943) to (9.5127059 8.2382473 12.236943) with tilt (3.0004107e-14 6.1916631e-13 -2.6151406e-06) triclinic box = (-9.5127059 -8.2382473 -12.236943) to (9.5127059 8.2382473 12.236943) with tilt (3.0004107e-14 6.1932064e-13 -2.6151406e-06) triclinic box = (-9.5127059 -8.2382473 -12.236943) to (9.5127059 8.2382473 12.236943) with tilt (3.0004107e-14 6.1932064e-13 -2.6157924e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702701 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021554827 estimated relative force accuracy = 6.491172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.14258984 -1.3016 -10041.511 -10041.561 -15037.712 5.8453914e-10 -2.5912435e-08 0.0052912693 -30.015609 -9910.2009 -9910.2503 -14841.068 5.7689528e-10 -2.5573585e-08 0.0052220768 Loop time of 7.71e-07 on 1 procs for 0 steps with 432 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5150763 -8.2382473 -12.236943) to (9.5150763 8.2382473 12.236943) with tilt (3.0004107e-14 6.1932064e-13 -2.6157924e-06) triclinic box = (-9.5150763 -8.2403002 -12.236943) to (9.5150763 8.2403002 12.236943) with tilt (3.0004107e-14 6.1932064e-13 -2.6157924e-06) triclinic box = (-9.5150763 -8.2403002 -12.239993) to (9.5150763 8.2403002 12.239993) with tilt (3.0004107e-14 6.1932064e-13 -2.6157924e-06) triclinic box = (-9.5150763 -8.2403002 -12.239993) to (9.5150763 8.2403002 12.239993) with tilt (3.0011584e-14 6.1932064e-13 -2.6157924e-06) triclinic box = (-9.5150763 -8.2403002 -12.239993) to (9.5150763 8.2403002 12.239993) with tilt (3.0011584e-14 6.1947496e-13 -2.6157924e-06) triclinic box = (-9.5150763 -8.2403002 -12.239993) to (9.5150763 8.2403002 12.239993) with tilt (3.0011584e-14 6.1947496e-13 -2.6164443e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025651 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002157023 estimated relative force accuracy = 6.4958108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.15359891 -1.3014995 -10813.771 -10813.824 -16094.966 7.1089953e-10 -2.5705843e-08 0.0061050966 -30.013292 -10672.362 -10672.414 -15884.496 7.0160329e-10 -2.5369694e-08 0.0060252619 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5174468 -8.2403002 -12.239993) to (9.5174468 8.2403002 12.239993) with tilt (3.0011584e-14 6.1947496e-13 -2.6164443e-06) triclinic box = (-9.5174468 -8.2423531 -12.239993) to (9.5174468 8.2423531 12.239993) with tilt (3.0011584e-14 6.1947496e-13 -2.6164443e-06) triclinic box = (-9.5174468 -8.2423531 -12.243042) to (9.5174468 8.2423531 12.243042) with tilt (3.0011584e-14 6.1947496e-13 -2.6164443e-06) triclinic box = (-9.5174468 -8.2423531 -12.243042) to (9.5174468 8.2423531 12.243042) with tilt (3.0019061e-14 6.1947496e-13 -2.6164443e-06) triclinic box = (-9.5174468 -8.2423531 -12.243042) to (9.5174468 8.2423531 12.243042) with tilt (3.0019061e-14 6.1962929e-13 -2.6164443e-06) triclinic box = (-9.5174468 -8.2423531 -12.243042) to (9.5174468 8.2423531 12.243042) with tilt (3.0019061e-14 6.1962929e-13 -2.6170961e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024293 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021585642 estimated relative force accuracy = 6.500452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.16460961 -1.3013914 -11585.073 -11585.129 -17150.861 8.6679998e-10 -2.5679599e-08 0.0054019778 -30.010798 -11433.578 -11433.633 -16926.584 8.5546507e-10 -2.5343794e-08 0.0053313376 Loop time of 1.002e-06 on 1 procs for 0 steps with 432 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5198173 -8.2423531 -12.243042) to (9.5198173 8.2423531 12.243042) with tilt (3.0019061e-14 6.1962929e-13 -2.6170961e-06) triclinic box = (-9.5198173 -8.244406 -12.243042) to (9.5198173 8.244406 12.243042) with tilt (3.0019061e-14 6.1962929e-13 -2.6170961e-06) triclinic box = (-9.5198173 -8.244406 -12.246091) to (9.5198173 8.244406 12.246091) with tilt (3.0019061e-14 6.1962929e-13 -2.6170961e-06) triclinic box = (-9.5198173 -8.244406 -12.246091) to (9.5198173 8.244406 12.246091) with tilt (3.0026537e-14 6.1962929e-13 -2.6170961e-06) triclinic box = (-9.5198173 -8.244406 -12.246091) to (9.5198173 8.244406 12.246091) with tilt (3.0026537e-14 6.1978362e-13 -2.6170961e-06) triclinic box = (-9.5198173 -8.244406 -12.246091) to (9.5198173 8.244406 12.246091) with tilt (3.0026537e-14 6.1978362e-13 -2.6177479e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27022935 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021601063 estimated relative force accuracy = 6.5050959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.17562189 -1.3012765 -12355.524 -12355.582 -18205.546 9.6567083e-10 -2.5966881e-08 0.0056737868 -30.008149 -12193.954 -12194.011 -17967.476 9.5304301e-10 -2.5627319e-08 0.0055995922 Loop time of 9.32e-07 on 1 procs for 0 steps with 432 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5221877 -8.244406 -12.246091) to (9.5221877 8.244406 12.246091) with tilt (3.0026537e-14 6.1978362e-13 -2.6177479e-06) triclinic box = (-9.5221877 -8.2464589 -12.246091) to (9.5221877 8.2464589 12.246091) with tilt (3.0026537e-14 6.1978362e-13 -2.6177479e-06) triclinic box = (-9.5221877 -8.2464589 -12.249141) to (9.5221877 8.2464589 12.249141) with tilt (3.0026537e-14 6.1978362e-13 -2.6177479e-06) triclinic box = (-9.5221877 -8.2464589 -12.249141) to (9.5221877 8.2464589 12.249141) with tilt (3.0034014e-14 6.1978362e-13 -2.6177479e-06) triclinic box = (-9.5221877 -8.2464589 -12.249141) to (9.5221877 8.2464589 12.249141) with tilt (3.0034014e-14 6.1993795e-13 -2.6177479e-06) triclinic box = (-9.5221877 -8.2464589 -12.249141) to (9.5221877 8.2464589 12.249141) with tilt (3.0034014e-14 6.1993795e-13 -2.6183997e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021577 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021616492 estimated relative force accuracy = 6.5097423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.18663587 -1.3011541 -13125.009 -13125.071 -19258.949 1.0249087e-09 -2.6341243e-08 0.0053173777 -30.005326 -12953.377 -12953.438 -19007.105 1.0115062e-09 -2.5996786e-08 0.0052478438 Loop time of 8.02e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5245582 -8.2464589 -12.249141) to (9.5245582 8.2464589 12.249141) with tilt (3.0034014e-14 6.1993795e-13 -2.6183997e-06) triclinic box = (-9.5245582 -8.2485118 -12.249141) to (9.5245582 8.2485118 12.249141) with tilt (3.0034014e-14 6.1993795e-13 -2.6183997e-06) triclinic box = (-9.5245582 -8.2485118 -12.25219) to (9.5245582 8.2485118 12.25219) with tilt (3.0034014e-14 6.1993795e-13 -2.6183997e-06) triclinic box = (-9.5245582 -8.2485118 -12.25219) to (9.5245582 8.2485118 12.25219) with tilt (3.0041491e-14 6.1993795e-13 -2.6183997e-06) triclinic box = (-9.5245582 -8.2485118 -12.25219) to (9.5245582 8.2485118 12.25219) with tilt (3.0041491e-14 6.2009228e-13 -2.6183997e-06) triclinic box = (-9.5245582 -8.2485118 -12.25219) to (9.5245582 8.2485118 12.25219) with tilt (3.0041491e-14 6.2009228e-13 -2.6190516e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27020219 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021631929 estimated relative force accuracy = 6.5143913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.19765151 -1.3010245 -13893.597 -13893.663 -20311.066 1.1114338e-09 -2.7034521e-08 0.0053252203 -30.002338 -13711.914 -13711.98 -20045.464 1.0968999e-09 -2.6680998e-08 0.0052555838 Loop time of 7.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5269287 -8.2485118 -12.25219) to (9.5269287 8.2485118 12.25219) with tilt (3.0041491e-14 6.2009228e-13 -2.6190516e-06) triclinic box = (-9.5269287 -8.2505647 -12.25219) to (9.5269287 8.2505647 12.25219) with tilt (3.0041491e-14 6.2009228e-13 -2.6190516e-06) triclinic box = (-9.5269287 -8.2505647 -12.255239) to (9.5269287 8.2505647 12.255239) with tilt (3.0041491e-14 6.2009228e-13 -2.6190516e-06) triclinic box = (-9.5269287 -8.2505647 -12.255239) to (9.5269287 8.2505647 12.255239) with tilt (3.0048968e-14 6.2009228e-13 -2.6190516e-06) triclinic box = (-9.5269287 -8.2505647 -12.255239) to (9.5269287 8.2505647 12.255239) with tilt (3.0048968e-14 6.2024661e-13 -2.6190516e-06) triclinic box = (-9.5269287 -8.2505647 -12.255239) to (9.5269287 8.2505647 12.255239) with tilt (3.0048968e-14 6.2024661e-13 -2.6197034e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27018861 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021647376 estimated relative force accuracy = 6.5190428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.20866871 -1.3008877 -14661.259 -14661.33 -21361.903 1.1085069e-09 -2.7260283e-08 0.0053297619 -29.999182 -14469.538 -14469.607 -21082.559 1.0940113e-09 -2.6903808e-08 0.0052600661 Loop time of 7.32e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5292992 -8.2505647 -12.255239) to (9.5292992 8.2505647 12.255239) with tilt (3.0048968e-14 6.2024661e-13 -2.6197034e-06) triclinic box = (-9.5292992 -8.2526176 -12.255239) to (9.5292992 8.2526176 12.255239) with tilt (3.0048968e-14 6.2024661e-13 -2.6197034e-06) triclinic box = (-9.5292992 -8.2526176 -12.258289) to (9.5292992 8.2526176 12.258289) with tilt (3.0048968e-14 6.2024661e-13 -2.6197034e-06) triclinic box = (-9.5292992 -8.2526176 -12.258289) to (9.5292992 8.2526176 12.258289) with tilt (3.0056444e-14 6.2024661e-13 -2.6197034e-06) triclinic box = (-9.5292992 -8.2526176 -12.258289) to (9.5292992 8.2526176 12.258289) with tilt (3.0056444e-14 6.2040094e-13 -2.6197034e-06) triclinic box = (-9.5292992 -8.2526176 -12.258289) to (9.5292992 8.2526176 12.258289) with tilt (3.0056444e-14 6.2040094e-13 -2.6203552e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017503 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002166283 estimated relative force accuracy = 6.523697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0.21968745 -1.3007437 -15428.026 -15428.101 -22411.523 1.113427e-09 -2.8112492e-08 0.0057039741 -29.995862 -15226.277 -15226.351 -22118.454 1.098867e-09 -2.7744872e-08 0.0056293847 Loop time of 7.82e-07 on 1 procs for 0 steps with 432 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 332.89346003524332218 found at scale 1 at step number 0 Changing box ... triclinic box = (-9.4818897 -8.2526176 -12.258289) to (9.4818897 8.2526176 12.258289) with tilt (3.0056444e-14 6.2040094e-13 -2.6203552e-06) triclinic box = (-9.4818897 -8.2115598 -12.258289) to (9.4818897 8.2115598 12.258289) with tilt (3.0056444e-14 6.2040094e-13 -2.6203552e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (3.0056444e-14 6.2040094e-13 -2.6203552e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.990691e-14 6.2040094e-13 -2.6203552e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6203552e-06) triclinic box = (-9.4818897 -8.2115598 -12.197302) to (9.4818897 8.2115598 12.197302) with tilt (2.990691e-14 6.1731436e-13 -2.6073186e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044676 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021355355 estimated relative force accuracy = 6.4311018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 1223 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1223 0 -1.302249 82.307522 82.307564 -1176.528 1.3919095e-09 -2.8639215e-08 0.0058108216 -30.030575 81.231208 81.231249 -1161.1428 1.3737079e-09 -2.8264707e-08 0.005734835 1229 0 -1.3022505 -0.00058574467 -0.0012231381 0.27981261 -8.3563095e-11 -7.5847185e-09 0.002306088 -30.030609 -0.00057808505 -0.0012071434 0.27615357 -8.2470363e-11 -7.4855352e-09 0.0022759319 Loop time of 0.0686292 on 1 procs for 6 steps with 432 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 = -30.0305745509755 -30.0306090451171 -30.0306090451171 Force two-norm initial, final = 129.31615 0.0002707399 Force max component initial, final = 128.68816 0.00016873047 Final line search alpha, max atom move = 0.26361102 4.4479212e-05 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034148 | 0.034148 | 0.034148 | 0.0 | 49.76 Bond | 0.0074817 | 0.0074817 | 0.0074817 | 0.0 | 10.90 Kspace | 0.010778 | 0.010778 | 0.010778 | 0.0 | 15.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002251 | 0.0002251 | 0.0002251 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3626e-05 | 2.3626e-05 | 2.3626e-05 | 0.0 | 0.03 Other | | 0.01597 | | | 23.27 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044927 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135365 estimated relative force accuracy = 6.4305884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 1229 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1229 0.012737685 -1.3022505 -0.0015544332 -0.0021978669 0.0016007929 -1.2824773e-10 -7.7352181e-09 0.0022919365 -30.030609 -0.0015341063 -0.002169126 0.0015798598 -1.2657067e-10 -7.6340667e-09 0.0022619655 1272 0.0003721414 -1.3022518 102.80305 102.80101 -1069.9724 -4.6416313e-09 -5.3654879e-09 0.0048747496 -30.030641 101.45872 101.45671 -1055.9807 -4.5809339e-09 -5.2953248e-09 0.0048110038 Loop time of 0.190777 on 1 procs for 43 steps with 432 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 = -30.0306090605676 -30.0306406660891 -30.030640840624 Force two-norm initial, final = 4.9775151 0.1387763 Force max component initial, final = 0.293738 0.0085817847 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12483 | 0.12483 | 0.12483 | 0.0 | 65.43 Bond | 0.024907 | 0.024907 | 0.024907 | 0.0 | 13.06 Kspace | 0.039716 | 0.039716 | 0.039716 | 0.0 | 20.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085234 | 0.00085234 | 0.00085234 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000467 | | | 0.24 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (-9.4344306 -8.2115166 -12.194526) to (9.4344306 8.2115166 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4344306 -8.170459 -12.194526) to (9.4344306 8.170459 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4344306 -8.170459 -12.133553) to (9.4344306 8.170459 12.133553) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4344306 -8.170459 -12.133553) to (9.4344306 8.170459 12.133553) with tilt (4.3201462e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4344306 -8.170459 -12.133553) to (9.4344306 8.170459 12.133553) with tilt (4.3201462e-14 3.4074368e-13 -2.5607515e-06) triclinic box = (-9.4344306 -8.170459 -12.133553) to (9.4344306 8.170459 12.133553) with tilt (4.3201462e-14 3.4074368e-13 -2.5479478e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27072134 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000210496 estimated relative force accuracy = 6.3390245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.21967277 -1.3009575 15963.734 15963.815 20700.464 -4.781754e-09 -6.6092215e-09 0.0052911874 -30.000793 15754.981 15755.061 20429.769 -4.7192243e-09 -6.5227945e-09 0.0052219959 Loop time of 7.91e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4368011 -8.170459 -12.133553) to (9.4368011 8.170459 12.133553) with tilt (4.3201462e-14 3.4074368e-13 -2.5479478e-06) triclinic box = (-9.4368011 -8.1725119 -12.133553) to (9.4368011 8.1725119 12.133553) with tilt (4.3201462e-14 3.4074368e-13 -2.5479478e-06) triclinic box = (-9.4368011 -8.1725119 -12.136602) to (9.4368011 8.1725119 12.136602) with tilt (4.3201462e-14 3.4074368e-13 -2.5479478e-06) triclinic box = (-9.4368011 -8.1725119 -12.136602) to (9.4368011 8.1725119 12.136602) with tilt (4.3212316e-14 3.4074368e-13 -2.5479478e-06) triclinic box = (-9.4368011 -8.1725119 -12.136602) to (9.4368011 8.1725119 12.136602) with tilt (4.3212316e-14 3.408293e-13 -2.5479478e-06) triclinic box = (-9.4368011 -8.1725119 -12.136602) to (9.4368011 8.1725119 12.136602) with tilt (4.3212316e-14 3.408293e-13 -2.548588e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27070773 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021064722 estimated relative force accuracy = 6.3435784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.20873582 -1.3009849 15192.423 15192.5 19600.075 -4.9201361e-09 -8.2943249e-09 0.0052010664 -30.001424 14993.756 14993.832 19343.77 -4.8557968e-09 -8.1858622e-09 0.0051330535 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4391715 -8.1725119 -12.136602) to (9.4391715 8.1725119 12.136602) with tilt (4.3212316e-14 3.408293e-13 -2.548588e-06) triclinic box = (-9.4391715 -8.1745648 -12.136602) to (9.4391715 8.1745648 12.136602) with tilt (4.3212316e-14 3.408293e-13 -2.548588e-06) triclinic box = (-9.4391715 -8.1745648 -12.13965) to (9.4391715 8.1745648 12.13965) with tilt (4.3212316e-14 3.408293e-13 -2.548588e-06) triclinic box = (-9.4391715 -8.1745648 -12.13965) to (9.4391715 8.1745648 12.13965) with tilt (4.3223171e-14 3.408293e-13 -2.548588e-06) triclinic box = (-9.4391715 -8.1745648 -12.13965) to (9.4391715 8.1745648 12.13965) with tilt (4.3223171e-14 3.4091491e-13 -2.548588e-06) triclinic box = (-9.4391715 -8.1745648 -12.13965) to (9.4391715 8.1745648 12.13965) with tilt (4.3223171e-14 3.4091491e-13 -2.5492282e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27069412 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021079852 estimated relative force accuracy = 6.3481349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.19778591 -1.3011171 14389.492 14389.563 18500.036 -5.0433254e-09 -9.9186268e-09 0.0049711435 -30.004474 14201.324 14201.395 18258.116 -4.9773752e-09 -9.7889236e-09 0.0049061371 Loop time of 1.012e-06 on 1 procs for 0 steps with 432 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.441542 -8.1745648 -12.13965) to (9.441542 8.1745648 12.13965) with tilt (4.3223171e-14 3.4091491e-13 -2.5492282e-06) triclinic box = (-9.441542 -8.1766176 -12.13965) to (9.441542 8.1766176 12.13965) with tilt (4.3223171e-14 3.4091491e-13 -2.5492282e-06) triclinic box = (-9.441542 -8.1766176 -12.142699) to (9.441542 8.1766176 12.142699) with tilt (4.3223171e-14 3.4091491e-13 -2.5492282e-06) triclinic box = (-9.441542 -8.1766176 -12.142699) to (9.441542 8.1766176 12.142699) with tilt (4.3234026e-14 3.4091491e-13 -2.5492282e-06) triclinic box = (-9.441542 -8.1766176 -12.142699) to (9.441542 8.1766176 12.142699) with tilt (4.3234026e-14 3.4100053e-13 -2.5492282e-06) triclinic box = (-9.441542 -8.1766176 -12.142699) to (9.441542 8.1766176 12.142699) with tilt (4.3234026e-14 3.4100053e-13 -2.5498683e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27068051 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021094991 estimated relative force accuracy = 6.352694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.1868342 -1.301242 13587.531 13587.598 17401.372 -5.0894873e-09 -1.1456656e-08 0.0054764929 -30.007354 13409.85 13409.917 17173.819 -5.0229334e-09 -1.130684e-08 0.0054048782 Loop time of 1.012e-06 on 1 procs for 0 steps with 432 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139968 ave 139968 max 139968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139968 Ave neighs/atom = 324 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4439125 -8.1766176 -12.142699) to (9.4439125 8.1766176 12.142699) with tilt (4.3234026e-14 3.4100053e-13 -2.5498683e-06) triclinic box = (-9.4439125 -8.1786705 -12.142699) to (9.4439125 8.1786705 12.142699) with tilt (4.3234026e-14 3.4100053e-13 -2.5498683e-06) triclinic box = (-9.4439125 -8.1786705 -12.145748) to (9.4439125 8.1786705 12.145748) with tilt (4.3234026e-14 3.4100053e-13 -2.5498683e-06) triclinic box = (-9.4439125 -8.1786705 -12.145748) to (9.4439125 8.1786705 12.145748) with tilt (4.324488e-14 3.4100053e-13 -2.5498683e-06) triclinic box = (-9.4439125 -8.1786705 -12.145748) to (9.4439125 8.1786705 12.145748) with tilt (4.324488e-14 3.4108614e-13 -2.5498683e-06) triclinic box = (-9.4439125 -8.1786705 -12.145748) to (9.4439125 8.1786705 12.145748) with tilt (4.324488e-14 3.4108614e-13 -2.5505085e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2706669 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021110139 estimated relative force accuracy = 6.3572556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.17588038 -1.3013596 12786.573 12786.635 16304.055 -5.2252941e-09 -1.3188241e-08 0.0051402036 -30.010066 12619.366 12619.428 16090.852 -5.1569643e-09 -1.3015782e-08 0.0050729865 Loop time of 6.12e-07 on 1 procs for 0 steps with 432 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4462829 -8.1786705 -12.145748) to (9.4462829 8.1786705 12.145748) with tilt (4.324488e-14 3.4108614e-13 -2.5505085e-06) triclinic box = (-9.4462829 -8.1807234 -12.145748) to (9.4462829 8.1807234 12.145748) with tilt (4.324488e-14 3.4108614e-13 -2.5505085e-06) triclinic box = (-9.4462829 -8.1807234 -12.148796) to (9.4462829 8.1807234 12.148796) with tilt (4.324488e-14 3.4108614e-13 -2.5505085e-06) triclinic box = (-9.4462829 -8.1807234 -12.148796) to (9.4462829 8.1807234 12.148796) with tilt (4.3255735e-14 3.4108614e-13 -2.5505085e-06) triclinic box = (-9.4462829 -8.1807234 -12.148796) to (9.4462829 8.1807234 12.148796) with tilt (4.3255735e-14 3.4117175e-13 -2.5505085e-06) triclinic box = (-9.4462829 -8.1807234 -12.148796) to (9.4462829 8.1807234 12.148796) with tilt (4.3255735e-14 3.4117175e-13 -2.5511487e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27065329 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021125295 estimated relative force accuracy = 6.3618197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.16492488 -1.3014699 11986.595 11986.653 15208.091 -5.291472e-09 -1.4788338e-08 0.005050567 -30.01261 11829.849 11829.906 15009.219 -5.2222768e-09 -1.4594955e-08 0.0049845221 Loop time of 9.52e-07 on 1 procs for 0 steps with 432 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4486534 -8.1807234 -12.148796) to (9.4486534 8.1807234 12.148796) with tilt (4.3255735e-14 3.4117175e-13 -2.5511487e-06) triclinic box = (-9.4486534 -8.1827763 -12.148796) to (9.4486534 8.1827763 12.148796) with tilt (4.3255735e-14 3.4117175e-13 -2.5511487e-06) triclinic box = (-9.4486534 -8.1827763 -12.151845) to (9.4486534 8.1827763 12.151845) with tilt (4.3255735e-14 3.4117175e-13 -2.5511487e-06) triclinic box = (-9.4486534 -8.1827763 -12.151845) to (9.4486534 8.1827763 12.151845) with tilt (4.326659e-14 3.4117175e-13 -2.5511487e-06) triclinic box = (-9.4486534 -8.1827763 -12.151845) to (9.4486534 8.1827763 12.151845) with tilt (4.326659e-14 3.4125737e-13 -2.5511487e-06) triclinic box = (-9.4486534 -8.1827763 -12.151845) to (9.4486534 8.1827763 12.151845) with tilt (4.326659e-14 3.4125737e-13 -2.5517889e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27063968 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021140459 estimated relative force accuracy = 6.3663864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.15396743 -1.301573 11187.571 11187.625 14113.52 -5.3961949e-09 -1.6027371e-08 0.0054424843 -30.014987 11041.274 11041.328 13928.961 -5.3256303e-09 -1.5817786e-08 0.0053713144 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4510238 -8.1827763 -12.151845) to (9.4510238 8.1827763 12.151845) with tilt (4.326659e-14 3.4125737e-13 -2.5517889e-06) triclinic box = (-9.4510238 -8.1848292 -12.151845) to (9.4510238 8.1848292 12.151845) with tilt (4.326659e-14 3.4125737e-13 -2.5517889e-06) triclinic box = (-9.4510238 -8.1848292 -12.154894) to (9.4510238 8.1848292 12.154894) with tilt (4.326659e-14 3.4125737e-13 -2.5517889e-06) triclinic box = (-9.4510238 -8.1848292 -12.154894) to (9.4510238 8.1848292 12.154894) with tilt (4.3277444e-14 3.4125737e-13 -2.5517889e-06) triclinic box = (-9.4510238 -8.1848292 -12.154894) to (9.4510238 8.1848292 12.154894) with tilt (4.3277444e-14 3.4134298e-13 -2.5517889e-06) triclinic box = (-9.4510238 -8.1848292 -12.154894) to (9.4510238 8.1848292 12.154894) with tilt (4.3277444e-14 3.4134298e-13 -2.5524291e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27062608 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021155632 estimated relative force accuracy = 6.3709557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.14300825 -1.3016688 10389.536 10389.587 13020.268 -5.4121941e-09 -1.7336076e-08 0.0051047922 -30.017196 10253.675 10253.725 12850.006 -5.3414203e-09 -1.7109377e-08 0.0050380382 Loop time of 8.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4533943 -8.1848292 -12.154894) to (9.4533943 8.1848292 12.154894) with tilt (4.3277444e-14 3.4134298e-13 -2.5524291e-06) triclinic box = (-9.4533943 -8.186882 -12.154894) to (9.4533943 8.186882 12.154894) with tilt (4.3277444e-14 3.4134298e-13 -2.5524291e-06) triclinic box = (-9.4533943 -8.186882 -12.157942) to (9.4533943 8.186882 12.157942) with tilt (4.3277444e-14 3.4134298e-13 -2.5524291e-06) triclinic box = (-9.4533943 -8.186882 -12.157942) to (9.4533943 8.186882 12.157942) with tilt (4.3288299e-14 3.4134298e-13 -2.5524291e-06) triclinic box = (-9.4533943 -8.186882 -12.157942) to (9.4533943 8.186882 12.157942) with tilt (4.3288299e-14 3.414286e-13 -2.5524291e-06) triclinic box = (-9.4533943 -8.186882 -12.157942) to (9.4533943 8.186882 12.157942) with tilt (4.3288299e-14 3.414286e-13 -2.5530693e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27061247 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021170813 estimated relative force accuracy = 6.3755275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.13204706 -1.3017572 9592.4889 9592.5356 11928.37 -5.4455258e-09 -1.8648553e-08 0.0048679346 -30.019234 9467.0505 9467.0966 11772.386 -5.3743162e-09 -1.8404691e-08 0.0048042779 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4557648 -8.186882 -12.157942) to (9.4557648 8.186882 12.157942) with tilt (4.3288299e-14 3.414286e-13 -2.5530693e-06) triclinic box = (-9.4557648 -8.1889349 -12.157942) to (9.4557648 8.1889349 12.157942) with tilt (4.3288299e-14 3.414286e-13 -2.5530693e-06) triclinic box = (-9.4557648 -8.1889349 -12.160991) to (9.4557648 8.1889349 12.160991) with tilt (4.3288299e-14 3.414286e-13 -2.5530693e-06) triclinic box = (-9.4557648 -8.1889349 -12.160991) to (9.4557648 8.1889349 12.160991) with tilt (4.3299153e-14 3.414286e-13 -2.5530693e-06) triclinic box = (-9.4557648 -8.1889349 -12.160991) to (9.4557648 8.1889349 12.160991) with tilt (4.3299153e-14 3.4151421e-13 -2.5530693e-06) triclinic box = (-9.4557648 -8.1889349 -12.160991) to (9.4557648 8.1889349 12.160991) with tilt (4.3299153e-14 3.4151421e-13 -2.5537095e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27059887 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021186003 estimated relative force accuracy = 6.3801018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.12108407 -1.3018385 8796.3729 8796.414 10837.832 -5.4680725e-09 -1.9903084e-08 0.005196836 -30.02111 8681.3451 8681.3856 10696.109 -5.396568e-09 -1.9642817e-08 0.0051288784 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4581352 -8.1889349 -12.160991) to (9.4581352 8.1889349 12.160991) with tilt (4.3299153e-14 3.4151421e-13 -2.5537095e-06) triclinic box = (-9.4581352 -8.1909878 -12.160991) to (9.4581352 8.1909878 12.160991) with tilt (4.3299153e-14 3.4151421e-13 -2.5537095e-06) triclinic box = (-9.4581352 -8.1909878 -12.16404) to (9.4581352 8.1909878 12.16404) with tilt (4.3299153e-14 3.4151421e-13 -2.5537095e-06) triclinic box = (-9.4581352 -8.1909878 -12.16404) to (9.4581352 8.1909878 12.16404) with tilt (4.3310008e-14 3.4151421e-13 -2.5537095e-06) triclinic box = (-9.4581352 -8.1909878 -12.16404) to (9.4581352 8.1909878 12.16404) with tilt (4.3310008e-14 3.4159982e-13 -2.5537095e-06) triclinic box = (-9.4581352 -8.1909878 -12.16404) to (9.4581352 8.1909878 12.16404) with tilt (4.3310008e-14 3.4159982e-13 -2.5543497e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27058526 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021201201 estimated relative force accuracy = 6.3846787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.11011934 -1.3019124 8001.2485 8001.2866 9748.6325 -5.54623e-09 -2.0929939e-08 0.0052663429 -30.022814 7896.6184 7896.6559 9621.1522 -5.4737034e-09 -2.0656244e-08 0.0051974763 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 atoms 151.1% 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4605057 -8.1909878 -12.16404) to (9.4605057 8.1909878 12.16404) with tilt (4.3310008e-14 3.4159982e-13 -2.5543497e-06) triclinic box = (-9.4605057 -8.1930407 -12.16404) to (9.4605057 8.1930407 12.16404) with tilt (4.3310008e-14 3.4159982e-13 -2.5543497e-06) triclinic box = (-9.4605057 -8.1930407 -12.167088) to (9.4605057 8.1930407 12.167088) with tilt (4.3310008e-14 3.4159982e-13 -2.5543497e-06) triclinic box = (-9.4605057 -8.1930407 -12.167088) to (9.4605057 8.1930407 12.167088) with tilt (4.3320863e-14 3.4159982e-13 -2.5543497e-06) triclinic box = (-9.4605057 -8.1930407 -12.167088) to (9.4605057 8.1930407 12.167088) with tilt (4.3320863e-14 3.4168544e-13 -2.5543497e-06) triclinic box = (-9.4605057 -8.1930407 -12.167088) to (9.4605057 8.1930407 12.167088) with tilt (4.3320863e-14 3.4168544e-13 -2.5549899e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27057166 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021216408 estimated relative force accuracy = 6.3892582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.099152734 -1.3019791 7207.0935 7207.128 8660.7739 -5.6211357e-09 -2.2060904e-08 0.0049945061 -30.024351 7112.8483 7112.8823 8547.5193 -5.5476296e-09 -2.177242e-08 0.0049291942 Loop time of 6.32e-07 on 1 procs for 0 steps with 432 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4628761 -8.1930407 -12.167088) to (9.4628761 8.1930407 12.167088) with tilt (4.3320863e-14 3.4168544e-13 -2.5549899e-06) triclinic box = (-9.4628761 -8.1950935 -12.167088) to (9.4628761 8.1950935 12.167088) with tilt (4.3320863e-14 3.4168544e-13 -2.5549899e-06) triclinic box = (-9.4628761 -8.1950935 -12.170137) to (9.4628761 8.1950935 12.170137) with tilt (4.3320863e-14 3.4168544e-13 -2.5549899e-06) triclinic box = (-9.4628761 -8.1950935 -12.170137) to (9.4628761 8.1950935 12.170137) with tilt (4.3331717e-14 3.4168544e-13 -2.5549899e-06) triclinic box = (-9.4628761 -8.1950935 -12.170137) to (9.4628761 8.1950935 12.170137) with tilt (4.3331717e-14 3.4177105e-13 -2.5549899e-06) triclinic box = (-9.4628761 -8.1950935 -12.170137) to (9.4628761 8.1950935 12.170137) with tilt (4.3331717e-14 3.4177105e-13 -2.55563e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27055806 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021231623 estimated relative force accuracy = 6.3938402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.088184208 -1.3020385 6413.885 6413.9144 7574.2569 -5.6669296e-09 -2.2927092e-08 0.0053953532 -30.025722 6330.0124 6330.0414 7475.2103 -5.5928247e-09 -2.2627281e-08 0.0053247996 Loop time of 6.92e-07 on 1 procs for 0 steps with 432 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4652466 -8.1950935 -12.170137) to (9.4652466 8.1950935 12.170137) with tilt (4.3331717e-14 3.4177105e-13 -2.55563e-06) triclinic box = (-9.4652466 -8.1971464 -12.170137) to (9.4652466 8.1971464 12.170137) with tilt (4.3331717e-14 3.4177105e-13 -2.55563e-06) triclinic box = (-9.4652466 -8.1971464 -12.173185) to (9.4652466 8.1971464 12.173185) with tilt (4.3331717e-14 3.4177105e-13 -2.55563e-06) triclinic box = (-9.4652466 -8.1971464 -12.173185) to (9.4652466 8.1971464 12.173185) with tilt (4.3342572e-14 3.4177105e-13 -2.55563e-06) triclinic box = (-9.4652466 -8.1971464 -12.173185) to (9.4652466 8.1971464 12.173185) with tilt (4.3342572e-14 3.4185667e-13 -2.55563e-06) triclinic box = (-9.4652466 -8.1971464 -12.173185) to (9.4652466 8.1971464 12.173185) with tilt (4.3342572e-14 3.4185667e-13 -2.5562702e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27054446 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021246847 estimated relative force accuracy = 6.3984248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.077214004 -1.3020904 5621.676 5621.7028 6489.0857 -5.660976e-09 -2.3328737e-08 0.0055091373 -30.026918 5548.1629 5548.1893 6404.2296 -5.5869489e-09 -2.3023673e-08 0.0054370958 Loop time of 7.11e-07 on 1 procs for 0 steps with 432 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4676171 -8.1971464 -12.173185) to (9.4676171 8.1971464 12.173185) with tilt (4.3342572e-14 3.4185667e-13 -2.5562702e-06) triclinic box = (-9.4676171 -8.1991993 -12.173185) to (9.4676171 8.1991993 12.173185) with tilt (4.3342572e-14 3.4185667e-13 -2.5562702e-06) triclinic box = (-9.4676171 -8.1991993 -12.176234) to (9.4676171 8.1991993 12.176234) with tilt (4.3342572e-14 3.4185667e-13 -2.5562702e-06) triclinic box = (-9.4676171 -8.1991993 -12.176234) to (9.4676171 8.1991993 12.176234) with tilt (4.3353427e-14 3.4185667e-13 -2.5562702e-06) triclinic box = (-9.4676171 -8.1991993 -12.176234) to (9.4676171 8.1991993 12.176234) with tilt (4.3353427e-14 3.4194228e-13 -2.5562702e-06) triclinic box = (-9.4676171 -8.1991993 -12.176234) to (9.4676171 8.1991993 12.176234) with tilt (4.3353427e-14 3.4194228e-13 -2.5569104e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27053086 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021262079 estimated relative force accuracy = 6.4030119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.066241978 -1.3021355 4830.3787 4830.3996 5405.2431 -5.6871247e-09 -2.4134252e-08 0.0050705737 -30.027958 4767.2131 4767.2337 5334.5602 -5.6127557e-09 -2.3818655e-08 0.0050042671 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4699875 -8.1991993 -12.176234) to (9.4699875 8.1991993 12.176234) with tilt (4.3353427e-14 3.4194228e-13 -2.5569104e-06) triclinic box = (-9.4699875 -8.2012522 -12.176234) to (9.4699875 8.2012522 12.176234) with tilt (4.3353427e-14 3.4194228e-13 -2.5569104e-06) triclinic box = (-9.4699875 -8.2012522 -12.179283) to (9.4699875 8.2012522 12.179283) with tilt (4.3353427e-14 3.4194228e-13 -2.5569104e-06) triclinic box = (-9.4699875 -8.2012522 -12.179283) to (9.4699875 8.2012522 12.179283) with tilt (4.3364281e-14 3.4194228e-13 -2.5569104e-06) triclinic box = (-9.4699875 -8.2012522 -12.179283) to (9.4699875 8.2012522 12.179283) with tilt (4.3364281e-14 3.4202789e-13 -2.5569104e-06) triclinic box = (-9.4699875 -8.2012522 -12.179283) to (9.4699875 8.2012522 12.179283) with tilt (4.3364281e-14 3.4202789e-13 -2.5575506e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27051726 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002127732 estimated relative force accuracy = 6.4076016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.055268076 -1.3021729 4040.0668 4040.0863 4322.7241 -5.7411283e-09 -2.4339326e-08 0.0052785643 -30.028821 3987.236 3987.2552 4266.197 -5.6660531e-09 -2.4021047e-08 0.0052095379 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.472358 -8.2012522 -12.179283) to (9.472358 8.2012522 12.179283) with tilt (4.3364281e-14 3.4202789e-13 -2.5575506e-06) triclinic box = (-9.472358 -8.2033051 -12.179283) to (9.472358 8.2033051 12.179283) with tilt (4.3364281e-14 3.4202789e-13 -2.5575506e-06) triclinic box = (-9.472358 -8.2033051 -12.182331) to (9.472358 8.2033051 12.182331) with tilt (4.3364281e-14 3.4202789e-13 -2.5575506e-06) triclinic box = (-9.472358 -8.2033051 -12.182331) to (9.472358 8.2033051 12.182331) with tilt (4.3375136e-14 3.4202789e-13 -2.5575506e-06) triclinic box = (-9.472358 -8.2033051 -12.182331) to (9.472358 8.2033051 12.182331) with tilt (4.3375136e-14 3.4211351e-13 -2.5575506e-06) triclinic box = (-9.472358 -8.2033051 -12.182331) to (9.472358 8.2033051 12.182331) with tilt (4.3375136e-14 3.4211351e-13 -2.5581908e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27050366 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021292569 estimated relative force accuracy = 6.4121938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.044292393 -1.3022032 3250.7133 3250.7257 3241.555 -5.8649842e-09 -2.4082226e-08 0.0052270726 -30.02952 3208.2046 3208.2168 3199.166 -5.7882894e-09 -2.3767309e-08 0.0051587195 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4747284 -8.2033051 -12.182331) to (9.4747284 8.2033051 12.182331) with tilt (4.3375136e-14 3.4211351e-13 -2.5581908e-06) triclinic box = (-9.4747284 -8.2053579 -12.182331) to (9.4747284 8.2053579 12.182331) with tilt (4.3375136e-14 3.4211351e-13 -2.5581908e-06) triclinic box = (-9.4747284 -8.2053579 -12.18538) to (9.4747284 8.2053579 12.18538) with tilt (4.3375136e-14 3.4211351e-13 -2.5581908e-06) triclinic box = (-9.4747284 -8.2053579 -12.18538) to (9.4747284 8.2053579 12.18538) with tilt (4.3385991e-14 3.4211351e-13 -2.5581908e-06) triclinic box = (-9.4747284 -8.2053579 -12.18538) to (9.4747284 8.2053579 12.18538) with tilt (4.3385991e-14 3.4219912e-13 -2.5581908e-06) triclinic box = (-9.4747284 -8.2053579 -12.18538) to (9.4747284 8.2053579 12.18538) with tilt (4.3385991e-14 3.4219912e-13 -2.558831e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27049006 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021307826 estimated relative force accuracy = 6.4167886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.033315083 -1.3022263 2462.3145 2462.3236 2161.679 -5.9915287e-09 -2.3775829e-08 0.0048371822 -30.030053 2430.1154 2430.1244 2133.4113 -5.9131791e-09 -2.3464919e-08 0.0047739276 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4770989 -8.2053579 -12.18538) to (9.4770989 8.2053579 12.18538) with tilt (4.3385991e-14 3.4219912e-13 -2.558831e-06) triclinic box = (-9.4770989 -8.2074108 -12.18538) to (9.4770989 8.2074108 12.18538) with tilt (4.3385991e-14 3.4219912e-13 -2.558831e-06) triclinic box = (-9.4770989 -8.2074108 -12.188429) to (9.4770989 8.2074108 12.188429) with tilt (4.3385991e-14 3.4219912e-13 -2.558831e-06) triclinic box = (-9.4770989 -8.2074108 -12.188429) to (9.4770989 8.2074108 12.188429) with tilt (4.3396845e-14 3.4219912e-13 -2.558831e-06) triclinic box = (-9.4770989 -8.2074108 -12.188429) to (9.4770989 8.2074108 12.188429) with tilt (4.3396845e-14 3.4228473e-13 -2.558831e-06) triclinic box = (-9.4770989 -8.2074108 -12.188429) to (9.4770989 8.2074108 12.188429) with tilt (4.3396845e-14 3.4228473e-13 -2.5594712e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27047646 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021323093 estimated relative force accuracy = 6.421386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.022335851 -1.302242 1674.8576 1674.8643 1083.1624 -6.0994378e-09 -2.3961394e-08 0.005021503 -30.030414 1652.9559 1652.9626 1068.9981 -6.0196771e-09 -2.3648057e-08 0.0049558381 Loop time of 6.52e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4794694 -8.2074108 -12.188429) to (9.4794694 8.2074108 12.188429) with tilt (4.3396845e-14 3.4228473e-13 -2.5594712e-06) triclinic box = (-9.4794694 -8.2094637 -12.188429) to (9.4794694 8.2094637 12.188429) with tilt (4.3396845e-14 3.4228473e-13 -2.5594712e-06) triclinic box = (-9.4794694 -8.2094637 -12.191477) to (9.4794694 8.2094637 12.191477) with tilt (4.3396845e-14 3.4228473e-13 -2.5594712e-06) triclinic box = (-9.4794694 -8.2094637 -12.191477) to (9.4794694 8.2094637 12.191477) with tilt (4.34077e-14 3.4228473e-13 -2.5594712e-06) triclinic box = (-9.4794694 -8.2094637 -12.191477) to (9.4794694 8.2094637 12.191477) with tilt (4.34077e-14 3.4237035e-13 -2.5594712e-06) triclinic box = (-9.4794694 -8.2094637 -12.191477) to (9.4794694 8.2094637 12.191477) with tilt (4.34077e-14 3.4237035e-13 -2.5601114e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27046287 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021338367 estimated relative force accuracy = 6.4259859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.011354899 -1.3022506 888.34097 888.34151 5.9346713 -6.2147277e-09 -2.3822624e-08 0.0048807069 -30.030612 876.72437 876.72491 5.8570652 -6.1334594e-09 -2.3511102e-08 0.0048168832 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4818398 -8.2094637 -12.191477) to (9.4818398 8.2094637 12.191477) with tilt (4.34077e-14 3.4237035e-13 -2.5601114e-06) triclinic box = (-9.4818398 -8.2115166 -12.191477) to (9.4818398 8.2115166 12.191477) with tilt (4.34077e-14 3.4237035e-13 -2.5601114e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.34077e-14 3.4237035e-13 -2.5601114e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3418554e-14 3.4237035e-13 -2.5601114e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5601114e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044927 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135365 estimated relative force accuracy = 6.4305884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.0003721414 -1.3022518 102.80305 102.80101 -1069.9724 -6.3491685e-09 -2.4246226e-08 0.0048747563 -30.030641 101.45872 101.45671 -1055.9807 -6.2661422e-09 -2.3929165e-08 0.0048110104 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4842103 -8.2115166 -12.194526) to (9.4842103 8.2115166 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4842103 -8.2135695 -12.194526) to (9.4842103 8.2135695 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4842103 -8.2135695 -12.197574) to (9.4842103 8.2135695 12.197574) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4842103 -8.2135695 -12.197574) to (9.4842103 8.2135695 12.197574) with tilt (4.3429409e-14 3.4245596e-13 -2.5607515e-06) triclinic box = (-9.4842103 -8.2135695 -12.197574) to (9.4842103 8.2135695 12.197574) with tilt (4.3429409e-14 3.4254158e-13 -2.5607515e-06) triclinic box = (-9.4842103 -8.2135695 -12.197574) to (9.4842103 8.2135695 12.197574) with tilt (4.3429409e-14 3.4254158e-13 -2.5613917e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27043567 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021368942 estimated relative force accuracy = 6.4351934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.010648757 -1.3022457 -681.79765 -681.80309 -2144.5349 -6.4499903e-09 -2.4727613e-08 0.0049825757 -30.0305 -672.88196 -672.88734 -2116.4914 -6.3656455e-09 -2.4404257e-08 0.0049174199 Loop time of 6.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4865807 -8.2135695 -12.197574) to (9.4865807 8.2135695 12.197574) with tilt (4.3429409e-14 3.4254158e-13 -2.5613917e-06) triclinic box = (-9.4865807 -8.2156223 -12.197574) to (9.4865807 8.2156223 12.197574) with tilt (4.3429409e-14 3.4254158e-13 -2.5613917e-06) triclinic box = (-9.4865807 -8.2156223 -12.200623) to (9.4865807 8.2156223 12.200623) with tilt (4.3429409e-14 3.4254158e-13 -2.5613917e-06) triclinic box = (-9.4865807 -8.2156223 -12.200623) to (9.4865807 8.2156223 12.200623) with tilt (4.3440264e-14 3.4254158e-13 -2.5613917e-06) triclinic box = (-9.4865807 -8.2156223 -12.200623) to (9.4865807 8.2156223 12.200623) with tilt (4.3440264e-14 3.4262719e-13 -2.5613917e-06) triclinic box = (-9.4865807 -8.2156223 -12.200623) to (9.4865807 8.2156223 12.200623) with tilt (4.3440264e-14 3.4262719e-13 -2.5620319e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27042208 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021384242 estimated relative force accuracy = 6.439801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.021634739 -1.3022327 -1465.5135 -1465.5239 -3217.8117 -6.5685653e-09 -2.5111652e-08 0.005309676 -30.030199 -1446.3493 -1446.3597 -3175.7332 -6.4826699e-09 -2.4783274e-08 0.0052402427 Loop time of 7.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4889512 -8.2156223 -12.200623) to (9.4889512 8.2156223 12.200623) with tilt (4.3440264e-14 3.4262719e-13 -2.5620319e-06) triclinic box = (-9.4889512 -8.2176752 -12.200623) to (9.4889512 8.2176752 12.200623) with tilt (4.3440264e-14 3.4262719e-13 -2.5620319e-06) triclinic box = (-9.4889512 -8.2176752 -12.203672) to (9.4889512 8.2176752 12.203672) with tilt (4.3440264e-14 3.4262719e-13 -2.5620319e-06) triclinic box = (-9.4889512 -8.2176752 -12.203672) to (9.4889512 8.2176752 12.203672) with tilt (4.3451118e-14 3.4262719e-13 -2.5620319e-06) triclinic box = (-9.4889512 -8.2176752 -12.203672) to (9.4889512 8.2176752 12.203672) with tilt (4.3451118e-14 3.427128e-13 -2.5620319e-06) triclinic box = (-9.4889512 -8.2176752 -12.203672) to (9.4889512 8.2176752 12.203672) with tilt (4.3451118e-14 3.427128e-13 -2.5626721e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27040849 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021399551 estimated relative force accuracy = 6.4444111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.032622433 -1.302212 -2248.1755 -2248.1902 -4289.7854 -6.7134521e-09 -2.531118e-08 0.0049391809 -30.029722 -2218.7768 -2218.7912 -4233.6891 -6.6256621e-09 -2.4980193e-08 0.0048745926 Loop time of 8.22e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4913217 -8.2176752 -12.203672) to (9.4913217 8.2176752 12.203672) with tilt (4.3451118e-14 3.427128e-13 -2.5626721e-06) triclinic box = (-9.4913217 -8.2197281 -12.203672) to (9.4913217 8.2197281 12.203672) with tilt (4.3451118e-14 3.427128e-13 -2.5626721e-06) triclinic box = (-9.4913217 -8.2197281 -12.20672) to (9.4913217 8.2197281 12.20672) with tilt (4.3451118e-14 3.427128e-13 -2.5626721e-06) triclinic box = (-9.4913217 -8.2197281 -12.20672) to (9.4913217 8.2197281 12.20672) with tilt (4.3461973e-14 3.427128e-13 -2.5626721e-06) triclinic box = (-9.4913217 -8.2197281 -12.20672) to (9.4913217 8.2197281 12.20672) with tilt (4.3461973e-14 3.4279842e-13 -2.5626721e-06) triclinic box = (-9.4913217 -8.2197281 -12.20672) to (9.4913217 8.2197281 12.20672) with tilt (4.3461973e-14 3.4279842e-13 -2.5633123e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703949 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021414868 estimated relative force accuracy = 6.4490238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.043611927 -1.3021842 -3029.9695 -3029.9865 -5360.4178 -6.773572e-09 -2.481552e-08 0.0048484665 -30.029082 -2990.3474 -2990.3641 -5290.3211 -6.6849958e-09 -2.4491014e-08 0.0047850644 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4936921 -8.2197281 -12.20672) to (9.4936921 8.2197281 12.20672) with tilt (4.3461973e-14 3.4279842e-13 -2.5633123e-06) triclinic box = (-9.4936921 -8.221781 -12.20672) to (9.4936921 8.221781 12.20672) with tilt (4.3461973e-14 3.4279842e-13 -2.5633123e-06) triclinic box = (-9.4936921 -8.221781 -12.209769) to (9.4936921 8.221781 12.209769) with tilt (4.3461973e-14 3.4279842e-13 -2.5633123e-06) triclinic box = (-9.4936921 -8.221781 -12.209769) to (9.4936921 8.221781 12.209769) with tilt (4.3472828e-14 3.4279842e-13 -2.5633123e-06) triclinic box = (-9.4936921 -8.221781 -12.209769) to (9.4936921 8.221781 12.209769) with tilt (4.3472828e-14 3.4288403e-13 -2.5633123e-06) triclinic box = (-9.4936921 -8.221781 -12.209769) to (9.4936921 8.221781 12.209769) with tilt (4.3472828e-14 3.4288403e-13 -2.5639525e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2703813 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021430193 estimated relative force accuracy = 6.4536391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.054603103 -1.3021492 -3810.8291 -3810.851 -6429.7683 -6.7236982e-09 -2.4760938e-08 0.0049711532 -30.028274 -3760.9959 -3761.0175 -6345.6879 -6.6357742e-09 -2.4437146e-08 0.0049061467 Loop time of 1.232e-06 on 1 procs for 0 steps with 432 atoms 162.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.4960626 -8.221781 -12.209769) to (9.4960626 8.221781 12.209769) with tilt (4.3472828e-14 3.4288403e-13 -2.5639525e-06) triclinic box = (-9.4960626 -8.2238339 -12.209769) to (9.4960626 8.2238339 12.209769) with tilt (4.3472828e-14 3.4288403e-13 -2.5639525e-06) triclinic box = (-9.4960626 -8.2238339 -12.212818) to (9.4960626 8.2238339 12.212818) with tilt (4.3472828e-14 3.4288403e-13 -2.5639525e-06) triclinic box = (-9.4960626 -8.2238339 -12.212818) to (9.4960626 8.2238339 12.212818) with tilt (4.3483682e-14 3.4288403e-13 -2.5639525e-06) triclinic box = (-9.4960626 -8.2238339 -12.212818) to (9.4960626 8.2238339 12.212818) with tilt (4.3483682e-14 3.4296965e-13 -2.5639525e-06) triclinic box = (-9.4960626 -8.2238339 -12.212818) to (9.4960626 8.2238339 12.212818) with tilt (4.3483682e-14 3.4296965e-13 -2.5645927e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27036771 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021445528 estimated relative force accuracy = 6.4582569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.065595992 -1.302107 -4590.7314 -4590.758 -7497.8293 -6.7638718e-09 -2.4736616e-08 0.0049154527 -30.027302 -4530.6996 -4530.7259 -7399.7822 -6.6754225e-09 -2.4413141e-08 0.0048511746 Loop time of 6.71e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.498433 -8.2238339 -12.212818) to (9.498433 8.2238339 12.212818) with tilt (4.3483682e-14 3.4296965e-13 -2.5645927e-06) triclinic box = (-9.498433 -8.2258867 -12.212818) to (9.498433 8.2258867 12.212818) with tilt (4.3483682e-14 3.4296965e-13 -2.5645927e-06) triclinic box = (-9.498433 -8.2258867 -12.215866) to (9.498433 8.2258867 12.215866) with tilt (4.3483682e-14 3.4296965e-13 -2.5645927e-06) triclinic box = (-9.498433 -8.2258867 -12.215866) to (9.498433 8.2258867 12.215866) with tilt (4.3494537e-14 3.4296965e-13 -2.5645927e-06) triclinic box = (-9.498433 -8.2258867 -12.215866) to (9.498433 8.2258867 12.215866) with tilt (4.3494537e-14 3.4305526e-13 -2.5645927e-06) triclinic box = (-9.498433 -8.2258867 -12.215866) to (9.498433 8.2258867 12.215866) with tilt (4.3494537e-14 3.4305526e-13 -2.5652329e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27035413 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002146087 estimated relative force accuracy = 6.4628773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.076590578 -1.3020574 -5369.6832 -5369.7113 -8564.575 -6.8107184e-09 -2.4508596e-08 0.0048483147 -30.026158 -5299.4652 -5299.493 -8452.5783 -6.7216565e-09 -2.4188104e-08 0.0047849146 Loop time of 7.21e-07 on 1 procs for 0 steps with 432 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5008035 -8.2258867 -12.215866) to (9.5008035 8.2258867 12.215866) with tilt (4.3494537e-14 3.4305526e-13 -2.5652329e-06) triclinic box = (-9.5008035 -8.2279396 -12.215866) to (9.5008035 8.2279396 12.215866) with tilt (4.3494537e-14 3.4305526e-13 -2.5652329e-06) triclinic box = (-9.5008035 -8.2279396 -12.218915) to (9.5008035 8.2279396 12.218915) with tilt (4.3494537e-14 3.4305526e-13 -2.5652329e-06) triclinic box = (-9.5008035 -8.2279396 -12.218915) to (9.5008035 8.2279396 12.218915) with tilt (4.3505392e-14 3.4305526e-13 -2.5652329e-06) triclinic box = (-9.5008035 -8.2279396 -12.218915) to (9.5008035 8.2279396 12.218915) with tilt (4.3505392e-14 3.4314087e-13 -2.5652329e-06) triclinic box = (-9.5008035 -8.2279396 -12.218915) to (9.5008035 8.2279396 12.218915) with tilt (4.3505392e-14 3.4314087e-13 -2.565873e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27034054 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021476221 estimated relative force accuracy = 6.4675003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.087587003 -1.3020006 -6147.7308 -6147.765 -9630.0071 -6.9126053e-09 -2.4396926e-08 0.0051077946 -30.024847 -6067.3385 -6067.3723 -9504.078 -6.822211e-09 -2.4077894e-08 0.0050410013 Loop time of 6.61e-07 on 1 procs for 0 steps with 432 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.503174 -8.2279396 -12.218915) to (9.503174 8.2279396 12.218915) with tilt (4.3505392e-14 3.4314087e-13 -2.565873e-06) triclinic box = (-9.503174 -8.2299925 -12.218915) to (9.503174 8.2299925 12.218915) with tilt (4.3505392e-14 3.4314087e-13 -2.565873e-06) triclinic box = (-9.503174 -8.2299925 -12.221964) to (9.503174 8.2299925 12.221964) with tilt (4.3505392e-14 3.4314087e-13 -2.565873e-06) triclinic box = (-9.503174 -8.2299925 -12.221964) to (9.503174 8.2299925 12.221964) with tilt (4.3516246e-14 3.4314087e-13 -2.565873e-06) triclinic box = (-9.503174 -8.2299925 -12.221964) to (9.503174 8.2299925 12.221964) with tilt (4.3516246e-14 3.4322649e-13 -2.565873e-06) triclinic box = (-9.503174 -8.2299925 -12.221964) to (9.503174 8.2299925 12.221964) with tilt (4.3516246e-14 3.4322649e-13 -2.5665132e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27032695 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021491581 estimated relative force accuracy = 6.4721258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.098584866 -1.3019368 -6924.8455 -6924.8831 -10694.194 -6.9972678e-09 -2.4306522e-08 0.0045903634 -30.023375 -6834.2911 -6834.3282 -10554.349 -6.9057664e-09 -2.3988672e-08 0.0045303365 Loop time of 6.51e-07 on 1 procs for 0 steps with 432 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5055444 -8.2299925 -12.221964) to (9.5055444 8.2299925 12.221964) with tilt (4.3516246e-14 3.4322649e-13 -2.5665132e-06) triclinic box = (-9.5055444 -8.2320454 -12.221964) to (9.5055444 8.2320454 12.221964) with tilt (4.3516246e-14 3.4322649e-13 -2.5665132e-06) triclinic box = (-9.5055444 -8.2320454 -12.225012) to (9.5055444 8.2320454 12.225012) with tilt (4.3516246e-14 3.4322649e-13 -2.5665132e-06) triclinic box = (-9.5055444 -8.2320454 -12.225012) to (9.5055444 8.2320454 12.225012) with tilt (4.3527101e-14 3.4322649e-13 -2.5665132e-06) triclinic box = (-9.5055444 -8.2320454 -12.225012) to (9.5055444 8.2320454 12.225012) with tilt (4.3527101e-14 3.433121e-13 -2.5665132e-06) triclinic box = (-9.5055444 -8.2320454 -12.225012) to (9.5055444 8.2320454 12.225012) with tilt (4.3527101e-14 3.433121e-13 -2.5671534e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27031336 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021506949 estimated relative force accuracy = 6.4767538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.10958461 -1.3018654 -7701.0036 -7701.0454 -11757.039 -7.1123468e-09 -2.4214316e-08 0.0050287925 -30.021728 -7600.2996 -7600.3409 -11603.295 -7.0193406e-09 -2.3897672e-08 0.0049630324 Loop time of 6.81e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5079149 -8.2320454 -12.225012) to (9.5079149 8.2320454 12.225012) with tilt (4.3527101e-14 3.433121e-13 -2.5671534e-06) triclinic box = (-9.5079149 -8.2340983 -12.225012) to (9.5079149 8.2340983 12.225012) with tilt (4.3527101e-14 3.433121e-13 -2.5671534e-06) triclinic box = (-9.5079149 -8.2340983 -12.228061) to (9.5079149 8.2340983 12.228061) with tilt (4.3527101e-14 3.433121e-13 -2.5671534e-06) triclinic box = (-9.5079149 -8.2340983 -12.228061) to (9.5079149 8.2340983 12.228061) with tilt (4.3537955e-14 3.433121e-13 -2.5671534e-06) triclinic box = (-9.5079149 -8.2340983 -12.228061) to (9.5079149 8.2340983 12.228061) with tilt (4.3537955e-14 3.4339772e-13 -2.5671534e-06) triclinic box = (-9.5079149 -8.2340983 -12.228061) to (9.5079149 8.2340983 12.228061) with tilt (4.3537955e-14 3.4339772e-13 -2.5677936e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27029978 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021522326 estimated relative force accuracy = 6.4813845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.12058605 -1.3017869 -8476.2598 -8476.3048 -12818.62 -7.1667065e-09 -2.4287163e-08 0.0048455995 -30.019919 -8365.418 -8365.4624 -12650.994 -7.0729894e-09 -2.3969566e-08 0.0047822349 Loop time of 8.52e-07 on 1 procs for 0 steps with 432 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5102853 -8.2340983 -12.228061) to (9.5102853 8.2340983 12.228061) with tilt (4.3537955e-14 3.4339772e-13 -2.5677936e-06) triclinic box = (-9.5102853 -8.2361511 -12.228061) to (9.5102853 8.2361511 12.228061) with tilt (4.3537955e-14 3.4339772e-13 -2.5677936e-06) triclinic box = (-9.5102853 -8.2361511 -12.231109) to (9.5102853 8.2361511 12.231109) with tilt (4.3537955e-14 3.4339772e-13 -2.5677936e-06) triclinic box = (-9.5102853 -8.2361511 -12.231109) to (9.5102853 8.2361511 12.231109) with tilt (4.354881e-14 3.4339772e-13 -2.5677936e-06) triclinic box = (-9.5102853 -8.2361511 -12.231109) to (9.5102853 8.2361511 12.231109) with tilt (4.354881e-14 3.4348333e-13 -2.5677936e-06) triclinic box = (-9.5102853 -8.2361511 -12.231109) to (9.5102853 8.2361511 12.231109) with tilt (4.354881e-14 3.4348333e-13 -2.5684338e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27028619 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021537711 estimated relative force accuracy = 6.4860177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.13158911 -1.3017011 -9250.5808 -9250.6275 -13878.913 -7.3164654e-09 -2.4282122e-08 0.0048834713 -30.017941 -9129.6134 -9129.6595 -13697.422 -7.22079e-09 -2.3964591e-08 0.0048196114 Loop time of 1.001e-06 on 1 procs for 0 steps with 432 atoms 299.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.001e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5126558 -8.2361511 -12.231109) to (9.5126558 8.2361511 12.231109) with tilt (4.354881e-14 3.4348333e-13 -2.5684338e-06) triclinic box = (-9.5126558 -8.238204 -12.231109) to (9.5126558 8.238204 12.231109) with tilt (4.354881e-14 3.4348333e-13 -2.5684338e-06) triclinic box = (-9.5126558 -8.238204 -12.234158) to (9.5126558 8.238204 12.234158) with tilt (4.354881e-14 3.4348333e-13 -2.5684338e-06) triclinic box = (-9.5126558 -8.238204 -12.234158) to (9.5126558 8.238204 12.234158) with tilt (4.3559665e-14 3.4348333e-13 -2.5684338e-06) triclinic box = (-9.5126558 -8.238204 -12.234158) to (9.5126558 8.238204 12.234158) with tilt (4.3559665e-14 3.4356894e-13 -2.5684338e-06) triclinic box = (-9.5126558 -8.238204 -12.234158) to (9.5126558 8.238204 12.234158) with tilt (4.3559665e-14 3.4356894e-13 -2.569074e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27027261 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021553105 estimated relative force accuracy = 6.4906534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.14259377 -1.3016081 -10023.981 -10024.034 -14937.913 -7.4734908e-09 -2.4487144e-08 0.0042330926 -30.015797 -9892.9004 -9892.9522 -14742.574 -7.3757619e-09 -2.4166932e-08 0.0041777375 Loop time of 7.31e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5150263 -8.238204 -12.234158) to (9.5150263 8.238204 12.234158) with tilt (4.3559665e-14 3.4356894e-13 -2.569074e-06) triclinic box = (-9.5150263 -8.2402569 -12.234158) to (9.5150263 8.2402569 12.234158) with tilt (4.3559665e-14 3.4356894e-13 -2.569074e-06) triclinic box = (-9.5150263 -8.2402569 -12.237207) to (9.5150263 8.2402569 12.237207) with tilt (4.3559665e-14 3.4356894e-13 -2.569074e-06) triclinic box = (-9.5150263 -8.2402569 -12.237207) to (9.5150263 8.2402569 12.237207) with tilt (4.3570519e-14 3.4356894e-13 -2.569074e-06) triclinic box = (-9.5150263 -8.2402569 -12.237207) to (9.5150263 8.2402569 12.237207) with tilt (4.3570519e-14 3.4365456e-13 -2.569074e-06) triclinic box = (-9.5150263 -8.2402569 -12.237207) to (9.5150263 8.2402569 12.237207) with tilt (4.3570519e-14 3.4365456e-13 -2.5697142e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27025902 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021568507 estimated relative force accuracy = 6.4952917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.15360024 -1.3015079 -10796.466 -10796.522 -15995.638 -7.7094505e-09 -2.4245903e-08 0.0050961068 -30.013486 -10655.283 -10655.339 -15786.468 -7.608636e-09 -2.3928846e-08 0.0050294664 Loop time of 8.21e-07 on 1 procs for 0 steps with 432 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5173967 -8.2402569 -12.237207) to (9.5173967 8.2402569 12.237207) with tilt (4.3570519e-14 3.4365456e-13 -2.5697142e-06) triclinic box = (-9.5173967 -8.2423098 -12.237207) to (9.5173967 8.2423098 12.237207) with tilt (4.3570519e-14 3.4365456e-13 -2.5697142e-06) triclinic box = (-9.5173967 -8.2423098 -12.240255) to (9.5173967 8.2423098 12.240255) with tilt (4.3570519e-14 3.4365456e-13 -2.5697142e-06) triclinic box = (-9.5173967 -8.2423098 -12.240255) to (9.5173967 8.2423098 12.240255) with tilt (4.3581374e-14 3.4365456e-13 -2.5697142e-06) triclinic box = (-9.5173967 -8.2423098 -12.240255) to (9.5173967 8.2423098 12.240255) with tilt (4.3581374e-14 3.4374017e-13 -2.5697142e-06) triclinic box = (-9.5173967 -8.2423098 -12.240255) to (9.5173967 8.2423098 12.240255) with tilt (4.3581374e-14 3.4374017e-13 -2.5703544e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27024544 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021583917 estimated relative force accuracy = 6.4999326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.16460829 -1.3014003 -11568 -11568.06 -17052.121 -7.8789756e-09 -2.3885529e-08 0.0049717229 -30.011005 -11416.729 -11416.787 -16829.135 -7.7759444e-09 -2.3573185e-08 0.004906709 Loop time of 6.41e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5197672 -8.2423098 -12.240255) to (9.5197672 8.2423098 12.240255) with tilt (4.3581374e-14 3.4374017e-13 -2.5703544e-06) triclinic box = (-9.5197672 -8.2443626 -12.240255) to (9.5197672 8.2443626 12.240255) with tilt (4.3581374e-14 3.4374017e-13 -2.5703544e-06) triclinic box = (-9.5197672 -8.2443626 -12.243304) to (9.5197672 8.2443626 12.243304) with tilt (4.3581374e-14 3.4374017e-13 -2.5703544e-06) triclinic box = (-9.5197672 -8.2443626 -12.243304) to (9.5197672 8.2443626 12.243304) with tilt (4.3592229e-14 3.4374017e-13 -2.5703544e-06) triclinic box = (-9.5197672 -8.2443626 -12.243304) to (9.5197672 8.2443626 12.243304) with tilt (4.3592229e-14 3.4382579e-13 -2.5703544e-06) triclinic box = (-9.5197672 -8.2443626 -12.243304) to (9.5197672 8.2443626 12.243304) with tilt (4.3592229e-14 3.4382579e-13 -2.5709946e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27023186 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021599337 estimated relative force accuracy = 6.5045761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.17561799 -1.3012857 -12338.661 -12338.722 -18107.248 -8.0386696e-09 -2.3703574e-08 0.005005951 -30.008362 -12177.311 -12177.372 -17870.464 -7.93355e-09 -2.3393609e-08 0.0049404895 Loop time of 7.12e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5221376 -8.2443626 -12.243304) to (9.5221376 8.2443626 12.243304) with tilt (4.3592229e-14 3.4382579e-13 -2.5709946e-06) triclinic box = (-9.5221376 -8.2464155 -12.243304) to (9.5221376 8.2464155 12.243304) with tilt (4.3592229e-14 3.4382579e-13 -2.5709946e-06) triclinic box = (-9.5221376 -8.2464155 -12.246353) to (9.5221376 8.2464155 12.246353) with tilt (4.3592229e-14 3.4382579e-13 -2.5709946e-06) triclinic box = (-9.5221376 -8.2464155 -12.246353) to (9.5221376 8.2464155 12.246353) with tilt (4.3603083e-14 3.4382579e-13 -2.5709946e-06) triclinic box = (-9.5221376 -8.2464155 -12.246353) to (9.5221376 8.2464155 12.246353) with tilt (4.3603083e-14 3.439114e-13 -2.5709946e-06) triclinic box = (-9.5221376 -8.2464155 -12.246353) to (9.5221376 8.2464155 12.246353) with tilt (4.3603083e-14 3.439114e-13 -2.5716347e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27021828 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021614764 estimated relative force accuracy = 6.5092221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.18662931 -1.3011638 -13108.383 -13108.451 -19161.17 -8.095158e-09 -2.4135361e-08 0.0050214696 -30.00555 -12936.968 -12937.036 -18910.604 -7.9892997e-09 -2.381975e-08 0.0049558052 Loop time of 6.82e-07 on 1 procs for 0 steps with 432 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5245081 -8.2464155 -12.246353) to (9.5245081 8.2464155 12.246353) with tilt (4.3603083e-14 3.439114e-13 -2.5716347e-06) triclinic box = (-9.5245081 -8.2484684 -12.246353) to (9.5245081 8.2484684 12.246353) with tilt (4.3603083e-14 3.439114e-13 -2.5716347e-06) triclinic box = (-9.5245081 -8.2484684 -12.249401) to (9.5245081 8.2484684 12.249401) with tilt (4.3603083e-14 3.439114e-13 -2.5716347e-06) triclinic box = (-9.5245081 -8.2484684 -12.249401) to (9.5245081 8.2484684 12.249401) with tilt (4.3613938e-14 3.439114e-13 -2.5716347e-06) triclinic box = (-9.5245081 -8.2484684 -12.249401) to (9.5245081 8.2484684 12.249401) with tilt (4.3613938e-14 3.4399701e-13 -2.5716347e-06) triclinic box = (-9.5245081 -8.2484684 -12.249401) to (9.5245081 8.2484684 12.249401) with tilt (4.3613938e-14 3.4399701e-13 -2.5722749e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2702047 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021630201 estimated relative force accuracy = 6.5138707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.19764242 -1.3010346 -13877.186 -13877.256 -20213.806 -8.064698e-09 -2.395646e-08 0.0049990104 -30.00257 -13695.718 -13695.787 -19949.476 -7.9592381e-09 -2.3643188e-08 0.0049336397 Loop time of 6.62e-07 on 1 procs for 0 steps with 432 atoms 151.1% 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.5268786 -8.2484684 -12.249401) to (9.5268786 8.2484684 12.249401) with tilt (4.3613938e-14 3.4399701e-13 -2.5722749e-06) triclinic box = (-9.5268786 -8.2505213 -12.249401) to (9.5268786 8.2505213 12.249401) with tilt (4.3613938e-14 3.4399701e-13 -2.5722749e-06) triclinic box = (-9.5268786 -8.2505213 -12.25245) to (9.5268786 8.2505213 12.25245) with tilt (4.3613938e-14 3.4399701e-13 -2.5722749e-06) triclinic box = (-9.5268786 -8.2505213 -12.25245) to (9.5268786 8.2505213 12.25245) with tilt (4.3624793e-14 3.4399701e-13 -2.5722749e-06) triclinic box = (-9.5268786 -8.2505213 -12.25245) to (9.5268786 8.2505213 12.25245) with tilt (4.3624793e-14 3.4408263e-13 -2.5722749e-06) triclinic box = (-9.5268786 -8.2505213 -12.25245) to (9.5268786 8.2505213 12.25245) with tilt (4.3624793e-14 3.4408263e-13 -2.5729151e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27019112 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021645645 estimated relative force accuracy = 6.5185218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.20865696 -1.3008982 -14645.079 -14645.154 -21265.155 -8.0339038e-09 -2.3696547e-08 0.005201927 -29.999425 -14453.569 -14453.643 -20987.076 -7.9288466e-09 -2.3386673e-08 0.0051339028 Loop time of 7.01e-07 on 1 procs for 0 steps with 432 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-9.529249 -8.2505213 -12.25245) to (9.529249 8.2505213 12.25245) with tilt (4.3624793e-14 3.4408263e-13 -2.5729151e-06) triclinic box = (-9.529249 -8.2525742 -12.25245) to (9.529249 8.2525742 12.25245) with tilt (4.3624793e-14 3.4408263e-13 -2.5729151e-06) triclinic box = (-9.529249 -8.2525742 -12.255498) to (9.529249 8.2525742 12.255498) with tilt (4.3624793e-14 3.4408263e-13 -2.5729151e-06) triclinic box = (-9.529249 -8.2525742 -12.255498) to (9.529249 8.2525742 12.255498) with tilt (4.3635647e-14 3.4408263e-13 -2.5729151e-06) triclinic box = (-9.529249 -8.2525742 -12.255498) to (9.529249 8.2525742 12.255498) with tilt (4.3635647e-14 3.4416824e-13 -2.5729151e-06) triclinic box = (-9.529249 -8.2525742 -12.255498) to (9.529249 8.2525742 12.255498) with tilt (4.3635647e-14 3.4416824e-13 -2.5735553e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27017754 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00021661099 estimated relative force accuracy = 6.5231755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 1272 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0.21967325 -1.3007544 -15412.058 -15412.135 -22315.228 -8.1325106e-09 -2.3834434e-08 0.0045471399 -29.996109 -15210.519 -15210.595 -22023.417 -8.0261639e-09 -2.3522757e-08 0.0044876781 Loop time of 6.12e-07 on 1 procs for 0 steps with 432 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 284.35508917875341695 found at scale 1 at step number 0 Changing box ... triclinic box = (-9.4818398 -8.2525742 -12.255498) to (9.4818398 8.2525742 12.255498) with tilt (4.3635647e-14 3.4416824e-13 -2.5735553e-06) triclinic box = (-9.4818398 -8.2115166 -12.255498) to (9.4818398 8.2115166 12.255498) with tilt (4.3635647e-14 3.4416824e-13 -2.5735553e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3635647e-14 3.4416824e-13 -2.5735553e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3418554e-14 3.4416824e-13 -2.5735553e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5735553e-06) triclinic box = (-9.4818398 -8.2115166 -12.194526) to (9.4818398 8.2115166 12.194526) with tilt (4.3418554e-14 3.4245596e-13 -2.5607515e-06) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27044927 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135365 estimated relative force accuracy = 6.4305884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 1272 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1272 0 -1.3022518 102.80305 102.80101 -1069.9724 -8.5144967e-09 -2.4404828e-08 0.0048747603 -30.030641 101.45872 101.45671 -1055.9807 -8.4031549e-09 -2.4085693e-08 0.0048110144 1278 0 -1.3022531 0.00054932051 0.00026973073 0.22648615 -2.4023877e-10 -5.0227643e-09 0.0016351406 -30.030669 0.0005421372 0.00026620354 0.22352445 -2.3709723e-10 -4.957083e-09 0.0016137584 Loop time of 0.0676595 on 1 procs for 6 steps with 432 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 = -30.030640840624 -30.0306690793926 -30.0306690793926 Force two-norm initial, final = 118.0771 0.00014554039 Force max component initial, final = 117.00242 0.00011942716 Final line search alpha, max atom move = 0.38277992 4.5714319e-05 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033291 | 0.033291 | 0.033291 | 0.0 | 49.20 Bond | 0.0074946 | 0.0074946 | 0.0074946 | 0.0 | 11.08 Kspace | 0.010698 | 0.010698 | 0.010698 | 0.0 | 15.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022747 | 0.00022747 | 0.00022747 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3094e-05 | 2.3094e-05 | 2.3094e-05 | 0.0 | 0.03 Other | | 0.01593 | | | 23.54 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045118 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135255 estimated relative force accuracy = 6.4302571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 1278 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) = 30.1 | 30.1 | 30.1 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1278 0.011584396 -1.3022531 -0.00018895227 -0.00047456845 -0.00028395652 -2.1561995e-10 -5.3713486e-09 0.0016222317 -30.030669 -0.00018648139 -0.00046836265 -0.0002802433 -2.1280034e-10 -5.3011089e-09 0.0016010182 1321 0.00033850032 -1.3022542 93.525853 93.524889 -973.06616 3.7312913e-09 -4.5411058e-09 0.0044022289 -30.030695 92.30284 92.301889 -960.34163 3.6824982e-09 -4.4817229e-09 0.0043446622 Loop time of 0.193716 on 1 procs for 43 steps with 432 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 = -30.030669091156 -30.0306953270177 -30.0306954711197 Force two-norm initial, final = 4.5263625 0.12581184 Force max component initial, final = 0.26714251 0.0078060029 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12771 | 0.12771 | 0.12771 | 0.0 | 65.93 Bond | 0.024915 | 0.024915 | 0.024915 | 0.0 | 12.86 Kspace | 0.039781 | 0.039781 | 0.039781 | 0.0 | 20.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085076 | 0.00085076 | 0.00085076 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004619 | | | 0.24 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 322 Ave special neighs/atom = 14.666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (18.9637402119031, 0.0, 0.0) Angstrom Relaxed b = (-3.36012229302313e-14, 16.4230856273772, 0.0) Angstrom Relaxed c = (1.08176386637149e-13, -2.52022989918849e-06, 24.3840384817515) Angstrom Energy per atom = -1.30225419861671 eV/atom ====================================== 18.9637402119031 16.4230856273772 24.3840384817515 -3.36012229302313e-14 1.08176386637149e-13 -2.52022989918849e-06 -1.30225419861671 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.27045118 grid = 18 16 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002135255 estimated relative force accuracy = 6.4302571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17825 6912 Generated 15 of 15 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:22 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