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 = (-3.1112 -1.7962 -2.4525) to (3.1112 1.7962 2.4525) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 10 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 4 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (-3.1112 -1.7962 -2.4525) to (3.1112 1.7962 2.4525) with tilt (0 0 0) 10 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 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-3.095644 -1.7962 -2.4525) to (3.095644 1.7962 2.4525) with tilt (0 0 0) triclinic box = (-3.095644 -1.787219 -2.4525) to (3.095644 1.787219 2.4525) with tilt (0 0 0) triclinic box = (-3.095644 -1.787219 -2.4402375) to (3.095644 1.787219 2.4402375) with tilt (0 0 0) triclinic box = (-3.095644 -1.787219 -2.4402375) to (3.095644 1.787219 2.4402375) with tilt (0 0 0) triclinic box = (-3.095644 -1.787219 -2.4402375) to (3.095644 1.787219 2.4402375) with tilt (0 0 0) triclinic box = (-3.095644 -1.787219 -2.4402375) to (3.095644 1.787219 2.4402375) 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) = 0.31100397 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185249 estimated relative force accuracy = 3.6695516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 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 = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70049417 -4.3092069 57601.441 57649.86 88559.417 0.0001208231 17.718411 -0.00037388591 -99.372673 56848.202 56895.988 87401.349 0.00011924313 17.486713 -0.00036899671 Loop time of 1.492e-06 on 1 procs for 0 steps with 10 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 | | 1.492e-06 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5390 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5390 Ave neighs/atom = 539 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0964218 -1.787219 -2.4402375) to (3.0964218 1.787219 2.4402375) with tilt (0 0 0) triclinic box = (-3.0964218 -1.787668 -2.4402375) to (3.0964218 1.787668 2.4402375) with tilt (0 0 0) triclinic box = (-3.0964218 -1.787668 -2.4408506) to (3.0964218 1.787668 2.4408506) with tilt (0 0 0) triclinic box = (-3.0964218 -1.787668 -2.4408506) to (3.0964218 1.787668 2.4408506) with tilt (0 0 0) triclinic box = (-3.0964218 -1.787668 -2.4408506) to (3.0964218 1.787668 2.4408506) with tilt (0 0 0) triclinic box = (-3.0964218 -1.787668 -2.4408506) to (3.0964218 1.787668 2.4408506) 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) = 0.31099215 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189485 estimated relative force accuracy = 3.6708271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70034714 -4.3095463 56417.691 56465.853 87128.203 -0.00072311958 17.610459 0.00024384922 -99.380499 55679.931 55727.464 85988.851 -0.00071366354 17.380172 0.00024066047 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 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 | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5390 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5390 Ave neighs/atom = 539 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0971996 -1.787668 -2.4408506) to (3.0971996 1.787668 2.4408506) with tilt (0 0 0) triclinic box = (-3.0971996 -1.7881171 -2.4408506) to (3.0971996 1.7881171 2.4408506) with tilt (0 0 0) triclinic box = (-3.0971996 -1.7881171 -2.4414638) to (3.0971996 1.7881171 2.4414638) with tilt (0 0 0) triclinic box = (-3.0971996 -1.7881171 -2.4414638) to (3.0971996 1.7881171 2.4414638) with tilt (0 0 0) triclinic box = (-3.0971996 -1.7881171 -2.4414638) to (3.0971996 1.7881171 2.4414638) with tilt (0 0 0) triclinic box = (-3.0971996 -1.7881171 -2.4414638) to (3.0971996 1.7881171 2.4414638) 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) = 0.31098033 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193727 estimated relative force accuracy = 3.6721047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70024715 -4.3098848 55239.902 55287.985 85700.735 -0.0011741484 17.502829 -0.0022531699 -99.388306 54517.545 54564.999 84580.05 -0.0011587944 17.27395 -0.0022237058 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 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 | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0979774 -1.7881171 -2.4414638) to (3.0979774 1.7881171 2.4414638) with tilt (0 0 0) triclinic box = (-3.0979774 -1.7885662 -2.4414638) to (3.0979774 1.7885662 2.4414638) with tilt (0 0 0) triclinic box = (-3.0979774 -1.7885662 -2.4420769) to (3.0979774 1.7885662 2.4420769) with tilt (0 0 0) triclinic box = (-3.0979774 -1.7885662 -2.4420769) to (3.0979774 1.7885662 2.4420769) with tilt (0 0 0) triclinic box = (-3.0979774 -1.7885662 -2.4420769) to (3.0979774 1.7885662 2.4420769) with tilt (0 0 0) triclinic box = (-3.0979774 -1.7885662 -2.4420769) to (3.0979774 1.7885662 2.4420769) 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) = 0.31096851 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197977 estimated relative force accuracy = 3.6733844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70018725 -4.3102141 54067.867 54115.788 84279.203 -0.0034973177 17.395381 -0.0013446737 -99.395899 53360.836 53408.13 83177.106 -0.0034515842 17.167907 -0.0013270898 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0987552 -1.7885662 -2.4420769) to (3.0987552 1.7885662 2.4420769) with tilt (0 0 0) triclinic box = (-3.0987552 -1.7890152 -2.4420769) to (3.0987552 1.7890152 2.4420769) with tilt (0 0 0) triclinic box = (-3.0987552 -1.7890152 -2.44269) to (3.0987552 1.7890152 2.44269) with tilt (0 0 0) triclinic box = (-3.0987552 -1.7890152 -2.44269) to (3.0987552 1.7890152 2.44269) with tilt (0 0 0) triclinic box = (-3.0987552 -1.7890152 -2.44269) to (3.0987552 1.7890152 2.44269) with tilt (0 0 0) triclinic box = (-3.0987552 -1.7890152 -2.44269) to (3.0987552 1.7890152 2.44269) 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) = 0.31095669 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202233 estimated relative force accuracy = 3.6746663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.7001709 -4.3105369 52901.658 52949.42 82861.603 -0.001004275 17.296495 -4.9602225e-06 -99.403344 52209.877 52257.015 81778.044 -0.00099114238 17.070313 -4.895359e-06 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.099533 -1.7890152 -2.44269) to (3.099533 1.7890152 2.44269) with tilt (0 0 0) triclinic box = (-3.099533 -1.7894642 -2.44269) to (3.099533 1.7894642 2.44269) with tilt (0 0 0) triclinic box = (-3.099533 -1.7894642 -2.4433031) to (3.099533 1.7894642 2.4433031) with tilt (0 0 0) triclinic box = (-3.099533 -1.7894642 -2.4433031) to (3.099533 1.7894642 2.4433031) with tilt (0 0 0) triclinic box = (-3.099533 -1.7894642 -2.4433031) to (3.099533 1.7894642 2.4433031) with tilt (0 0 0) triclinic box = (-3.099533 -1.7894642 -2.4433031) to (3.099533 1.7894642 2.4433031) 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) = 0.31094488 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206497 estimated relative force accuracy = 3.6759502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70019816 -4.310855 51741.395 51789.009 81448.275 0.00025463194 17.174308 -0.0013269819 -99.410679 51064.787 51111.778 80383.198 0.00025130219 16.949724 -0.0013096293 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1003108 -1.7894642 -2.4433031) to (3.1003108 1.7894642 2.4433031) with tilt (0 0 0) triclinic box = (-3.1003108 -1.7899133 -2.4433031) to (3.1003108 1.7899133 2.4433031) with tilt (0 0 0) triclinic box = (-3.1003108 -1.7899133 -2.4439163) to (3.1003108 1.7899133 2.4439163) with tilt (0 0 0) triclinic box = (-3.1003108 -1.7899133 -2.4439163) to (3.1003108 1.7899133 2.4439163) with tilt (0 0 0) triclinic box = (-3.1003108 -1.7899133 -2.4439163) to (3.1003108 1.7899133 2.4439163) with tilt (0 0 0) triclinic box = (-3.1003108 -1.7899133 -2.4439163) to (3.1003108 1.7899133 2.4439163) 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) = 0.31093306 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210767 estimated relative force accuracy = 3.6772362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70026816 -4.3111645 50586.904 50634.282 80040.608 -5.383199e-05 17.062534 -0.00029502227 -99.417815 49925.392 49972.151 78993.938 -5.3128043e-05 16.839412 -0.00029116434 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 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 | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1010886 -1.7899133 -2.4439163) to (3.1010886 1.7899133 2.4439163) with tilt (0 0 0) triclinic box = (-3.1010886 -1.7903624 -2.4439163) to (3.1010886 1.7903624 2.4439163) with tilt (0 0 0) triclinic box = (-3.1010886 -1.7903624 -2.4445294) to (3.1010886 1.7903624 2.4445294) with tilt (0 0 0) triclinic box = (-3.1010886 -1.7903624 -2.4445294) to (3.1010886 1.7903624 2.4445294) with tilt (0 0 0) triclinic box = (-3.1010886 -1.7903624 -2.4445294) to (3.1010886 1.7903624 2.4445294) with tilt (0 0 0) triclinic box = (-3.1010886 -1.7903624 -2.4445294) to (3.1010886 1.7903624 2.4445294) 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) = 0.31092125 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012215045 estimated relative force accuracy = 3.6785244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70038011 -4.3114685 49438.335 49485.595 78636.485 0.0051836385 16.983584 0.004022094 -99.424825 48791.843 48838.485 77608.177 0.0051158534 16.761495 0.0039694981 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1018664 -1.7903624 -2.4445294) to (3.1018664 1.7903624 2.4445294) with tilt (0 0 0) triclinic box = (-3.1018664 -1.7908114 -2.4445294) to (3.1018664 1.7908114 2.4445294) with tilt (0 0 0) triclinic box = (-3.1018664 -1.7908114 -2.4451425) to (3.1018664 1.7908114 2.4451425) with tilt (0 0 0) triclinic box = (-3.1018664 -1.7908114 -2.4451425) to (3.1018664 1.7908114 2.4451425) with tilt (0 0 0) triclinic box = (-3.1018664 -1.7908114 -2.4451425) to (3.1018664 1.7908114 2.4451425) with tilt (0 0 0) triclinic box = (-3.1018664 -1.7908114 -2.4451425) to (3.1018664 1.7908114 2.4451425) 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) = 0.31090944 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219329 estimated relative force accuracy = 3.6798146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70053139 -4.3117715 48294.676 48341.759 77237.051 0.00091963965 16.860695 0.0041954307 -99.431814 47663.14 47709.607 76227.043 0.00090761377 16.640212 0.0041405682 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1026442 -1.7908114 -2.4451425) to (3.1026442 1.7908114 2.4451425) with tilt (0 0 0) triclinic box = (-3.1026442 -1.7912605 -2.4451425) to (3.1026442 1.7912605 2.4451425) with tilt (0 0 0) triclinic box = (-3.1026442 -1.7912605 -2.4457556) to (3.1026442 1.7912605 2.4457556) with tilt (0 0 0) triclinic box = (-3.1026442 -1.7912605 -2.4457556) to (3.1026442 1.7912605 2.4457556) with tilt (0 0 0) triclinic box = (-3.1026442 -1.7912605 -2.4457556) to (3.1026442 1.7912605 2.4457556) with tilt (0 0 0) triclinic box = (-3.1026442 -1.7912605 -2.4457556) to (3.1026442 1.7912605 2.4457556) 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) = 0.31089762 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001222362 estimated relative force accuracy = 3.681107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70073059 -4.3120597 47157.706 47204.635 75842.697 -0.0050672541 16.763121 0.0033919243 -99.43846 46541.037 46587.353 74850.922 -0.0050009909 16.543914 0.003347569 Loop time of 3.81e-07 on 1 procs for 0 steps with 10 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 | | 3.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.103422 -1.7912605 -2.4457556) to (3.103422 1.7912605 2.4457556) with tilt (0 0 0) triclinic box = (-3.103422 -1.7917095 -2.4457556) to (3.103422 1.7917095 2.4457556) with tilt (0 0 0) triclinic box = (-3.103422 -1.7917095 -2.4463688) to (3.103422 1.7917095 2.4463688) with tilt (0 0 0) triclinic box = (-3.103422 -1.7917095 -2.4463688) to (3.103422 1.7917095 2.4463688) with tilt (0 0 0) triclinic box = (-3.103422 -1.7917095 -2.4463688) to (3.103422 1.7917095 2.4463688) with tilt (0 0 0) triclinic box = (-3.103422 -1.7917095 -2.4463688) to (3.103422 1.7917095 2.4463688) 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) = 0.31088582 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227919 estimated relative force accuracy = 3.6824015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70096886 -4.3123479 46026.023 46072.871 74452.917 0.0043621557 16.65814 0.0057101731 -99.445107 45424.153 45470.388 73479.316 0.004305113 16.440306 0.0056355026 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1041998 -1.7917095 -2.4463688) to (3.1041998 1.7917095 2.4463688) with tilt (0 0 0) triclinic box = (-3.1041998 -1.7921586 -2.4463688) to (3.1041998 1.7921586 2.4463688) with tilt (0 0 0) triclinic box = (-3.1041998 -1.7921586 -2.4469819) to (3.1041998 1.7921586 2.4469819) with tilt (0 0 0) triclinic box = (-3.1041998 -1.7921586 -2.4469819) to (3.1041998 1.7921586 2.4469819) with tilt (0 0 0) triclinic box = (-3.1041998 -1.7921586 -2.4469819) to (3.1041998 1.7921586 2.4469819) with tilt (0 0 0) triclinic box = (-3.1041998 -1.7921586 -2.4469819) to (3.1041998 1.7921586 2.4469819) 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) = 0.31087401 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232224 estimated relative force accuracy = 3.683698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70124689 -4.3126287 44899.938 44946.597 73067.629 0.00033921669 16.562488 -0.00013718678 -99.451581 44312.794 44358.842 72112.143 0.00033478084 16.345905 -0.00013539282 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1049776 -1.7921586 -2.4469819) to (3.1049776 1.7921586 2.4469819) with tilt (0 0 0) triclinic box = (-3.1049776 -1.7926076 -2.4469819) to (3.1049776 1.7926076 2.4469819) with tilt (0 0 0) triclinic box = (-3.1049776 -1.7926076 -2.447595) to (3.1049776 1.7926076 2.447595) with tilt (0 0 0) triclinic box = (-3.1049776 -1.7926076 -2.447595) to (3.1049776 1.7926076 2.447595) with tilt (0 0 0) triclinic box = (-3.1049776 -1.7926076 -2.447595) to (3.1049776 1.7926076 2.447595) with tilt (0 0 0) triclinic box = (-3.1049776 -1.7926076 -2.447595) to (3.1049776 1.7926076 2.447595) 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) = 0.3108622 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236537 estimated relative force accuracy = 3.6849967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70157069 -4.3129011 43779.348 43825.844 71686.181 0.0072073418 16.43875 0.0041300074 -99.457864 43206.857 43252.745 70748.76 0.0071130933 16.223785 0.0040760004 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1057554 -1.7926076 -2.447595) to (3.1057554 1.7926076 2.447595) with tilt (0 0 0) triclinic box = (-3.1057554 -1.7930567 -2.447595) to (3.1057554 1.7930567 2.447595) with tilt (0 0 0) triclinic box = (-3.1057554 -1.7930567 -2.4482081) to (3.1057554 1.7930567 2.4482081) with tilt (0 0 0) triclinic box = (-3.1057554 -1.7930567 -2.4482081) to (3.1057554 1.7930567 2.4482081) with tilt (0 0 0) triclinic box = (-3.1057554 -1.7930567 -2.4482081) to (3.1057554 1.7930567 2.4482081) with tilt (0 0 0) triclinic box = (-3.1057554 -1.7930567 -2.4482081) to (3.1057554 1.7930567 2.4482081) 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) = 0.3108504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240856 estimated relative force accuracy = 3.6862975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70193435 -4.3131726 42664.545 42710.852 70310.041 -0.0047966975 16.346097 0.0027618211 -99.464124 42106.632 42152.333 69390.616 -0.0047339724 16.132343 0.0027257055 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1065332 -1.7930567 -2.4482081) to (3.1065332 1.7930567 2.4482081) with tilt (0 0 0) triclinic box = (-3.1065332 -1.7935057 -2.4482081) to (3.1065332 1.7935057 2.4482081) with tilt (0 0 0) triclinic box = (-3.1065332 -1.7935057 -2.4488213) to (3.1065332 1.7935057 2.4488213) with tilt (0 0 0) triclinic box = (-3.1065332 -1.7935057 -2.4488213) to (3.1065332 1.7935057 2.4488213) with tilt (0 0 0) triclinic box = (-3.1065332 -1.7935057 -2.4488213) to (3.1065332 1.7935057 2.4488213) with tilt (0 0 0) triclinic box = (-3.1065332 -1.7935057 -2.4488213) to (3.1065332 1.7935057 2.4488213) 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) = 0.3108386 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012245183 estimated relative force accuracy = 3.6876004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70233678 -4.3134332 41555.535 41601.753 68938.416 0.00044935311 16.248487 -0.0069524995 -99.470132 41012.125 41057.738 68036.927 0.00044347703 16.03601 -0.0068615835 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 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 | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.107311 -1.7935057 -2.4488213) to (3.107311 1.7935057 2.4488213) with tilt (0 0 0) triclinic box = (-3.107311 -1.7939548 -2.4488213) to (3.107311 1.7939548 2.4488213) with tilt (0 0 0) triclinic box = (-3.107311 -1.7939548 -2.4494344) to (3.107311 1.7939548 2.4494344) with tilt (0 0 0) triclinic box = (-3.107311 -1.7939548 -2.4494344) to (3.107311 1.7939548 2.4494344) with tilt (0 0 0) triclinic box = (-3.107311 -1.7939548 -2.4494344) to (3.107311 1.7939548 2.4494344) with tilt (0 0 0) triclinic box = (-3.107311 -1.7939548 -2.4494344) to (3.107311 1.7939548 2.4494344) 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) = 0.3108268 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249516 estimated relative force accuracy = 3.6889054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70278237 -4.3136913 40451.363 40497.43 67570.102 0.0041894428 16.164387 0.0027765745 -99.476086 39922.392 39967.856 66686.506 0.0041346585 15.95301 0.002740266 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1080888 -1.7939548 -2.4494344) to (3.1080888 1.7939548 2.4494344) with tilt (0 0 0) triclinic box = (-3.1080888 -1.7944038 -2.4494344) to (3.1080888 1.7944038 2.4494344) with tilt (0 0 0) triclinic box = (-3.1080888 -1.7944038 -2.4500475) to (3.1080888 1.7944038 2.4500475) with tilt (0 0 0) triclinic box = (-3.1080888 -1.7944038 -2.4500475) to (3.1080888 1.7944038 2.4500475) with tilt (0 0 0) triclinic box = (-3.1080888 -1.7944038 -2.4500475) to (3.1080888 1.7944038 2.4500475) with tilt (0 0 0) triclinic box = (-3.1080888 -1.7944038 -2.4500475) to (3.1080888 1.7944038 2.4500475) 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) = 0.310815 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253856 estimated relative force accuracy = 3.6902125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70327134 -4.313942 39353.367 39399.205 66207.329 -0.0011525037 16.055874 -0.0021979954 -99.481867 38838.753 38883.992 65341.553 -0.0011374328 15.845916 -0.0021692528 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1088666 -1.7944038 -2.4500475) to (3.1088666 1.7944038 2.4500475) with tilt (0 0 0) triclinic box = (-3.1088666 -1.7948529 -2.4500475) to (3.1088666 1.7948529 2.4500475) with tilt (0 0 0) triclinic box = (-3.1088666 -1.7948529 -2.4506606) to (3.1088666 1.7948529 2.4506606) with tilt (0 0 0) triclinic box = (-3.1088666 -1.7948529 -2.4506606) to (3.1088666 1.7948529 2.4506606) with tilt (0 0 0) triclinic box = (-3.1088666 -1.7948529 -2.4506606) to (3.1088666 1.7948529 2.4506606) with tilt (0 0 0) triclinic box = (-3.1088666 -1.7948529 -2.4506606) to (3.1088666 1.7948529 2.4506606) 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) = 0.3108032 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258204 estimated relative force accuracy = 3.6915216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70379798 -4.3141851 38260.987 38306.717 64849.12 -0.0042336017 15.942562 -0.0032498328 -99.487473 37760.658 37805.79 64001.105 -0.00417824 15.734086 -0.0032073356 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1096444 -1.7948529 -2.4506606) to (3.1096444 1.7948529 2.4506606) with tilt (0 0 0) triclinic box = (-3.1096444 -1.7953019 -2.4506606) to (3.1096444 1.7953019 2.4506606) with tilt (0 0 0) triclinic box = (-3.1096444 -1.7953019 -2.4512738) to (3.1096444 1.7953019 2.4512738) with tilt (0 0 0) triclinic box = (-3.1096444 -1.7953019 -2.4512738) to (3.1096444 1.7953019 2.4512738) with tilt (0 0 0) triclinic box = (-3.1096444 -1.7953019 -2.4512738) to (3.1096444 1.7953019 2.4512738) with tilt (0 0 0) triclinic box = (-3.1096444 -1.7953019 -2.4512738) to (3.1096444 1.7953019 2.4512738) 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) = 0.3107914 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262558 estimated relative force accuracy = 3.6928329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70436361 -4.3144235 37173.549 37219.123 63494.559 0.0035682515 15.856436 0.0071921969 -99.49297 36687.441 36732.418 62664.257 0.0035215904 15.649085 0.0070981464 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1104222 -1.7953019 -2.4512738) to (3.1104222 1.7953019 2.4512738) with tilt (0 0 0) triclinic box = (-3.1104222 -1.795751 -2.4512738) to (3.1104222 1.795751 2.4512738) with tilt (0 0 0) triclinic box = (-3.1104222 -1.795751 -2.4518869) to (3.1104222 1.795751 2.4518869) with tilt (0 0 0) triclinic box = (-3.1104222 -1.795751 -2.4518869) to (3.1104222 1.795751 2.4518869) with tilt (0 0 0) triclinic box = (-3.1104222 -1.795751 -2.4518869) to (3.1104222 1.795751 2.4518869) with tilt (0 0 0) triclinic box = (-3.1104222 -1.795751 -2.4518869) to (3.1104222 1.795751 2.4518869) 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) = 0.31077961 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266919 estimated relative force accuracy = 3.6941463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70498229 -4.3146475 36095.654 36141.105 62146.981 0.0034444038 15.739842 -0.00037872554 -99.498136 35623.64 35668.498 61334.302 0.0033993622 15.534016 -0.00037377304 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 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 | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1112 -1.795751 -2.4518869) to (3.1112 1.795751 2.4518869) with tilt (0 0 0) triclinic box = (-3.1112 -1.7962 -2.4518869) to (3.1112 1.7962 2.4518869) with tilt (0 0 0) triclinic box = (-3.1112 -1.7962 -2.4525) to (3.1112 1.7962 2.4525) with tilt (0 0 0) triclinic box = (-3.1112 -1.7962 -2.4525) to (3.1112 1.7962 2.4525) with tilt (0 0 0) triclinic box = (-3.1112 -1.7962 -2.4525) to (3.1112 1.7962 2.4525) with tilt (0 0 0) triclinic box = (-3.1112 -1.7962 -2.4525) to (3.1112 1.7962 2.4525) 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) = 0.31076781 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271288 estimated relative force accuracy = 3.6954618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70563226 -4.3148739 35019.15 35064.485 60801.839 -0.0040800769 15.651026 -0.0087207544 -99.503358 34561.214 34605.956 60006.75 -0.0040267229 15.446362 -0.0086067154 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1119778 -1.7962 -2.4525) to (3.1119778 1.7962 2.4525) with tilt (0 0 0) triclinic box = (-3.1119778 -1.7966491 -2.4525) to (3.1119778 1.7966491 2.4525) with tilt (0 0 0) triclinic box = (-3.1119778 -1.7966491 -2.4531131) to (3.1119778 1.7966491 2.4531131) with tilt (0 0 0) triclinic box = (-3.1119778 -1.7966491 -2.4531131) to (3.1119778 1.7966491 2.4531131) with tilt (0 0 0) triclinic box = (-3.1119778 -1.7966491 -2.4531131) to (3.1119778 1.7966491 2.4531131) with tilt (0 0 0) triclinic box = (-3.1119778 -1.7966491 -2.4531131) to (3.1119778 1.7966491 2.4531131) 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) = 0.31075602 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275663 estimated relative force accuracy = 3.6967794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70630853 -4.3150824 33951.144 33996.305 59466.005 0.00078537349 15.559627 0.0011583129 -99.508165 33507.174 33551.745 58688.384 0.00077510337 15.356158 0.001143166 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1127556 -1.7966491 -2.4531131) to (3.1127556 1.7966491 2.4531131) with tilt (0 0 0) triclinic box = (-3.1127556 -1.7970981 -2.4531131) to (3.1127556 1.7970981 2.4531131) with tilt (0 0 0) triclinic box = (-3.1127556 -1.7970981 -2.4537262) to (3.1127556 1.7970981 2.4537262) with tilt (0 0 0) triclinic box = (-3.1127556 -1.7970981 -2.4537262) to (3.1127556 1.7970981 2.4537262) with tilt (0 0 0) triclinic box = (-3.1127556 -1.7970981 -2.4537262) to (3.1127556 1.7970981 2.4537262) with tilt (0 0 0) triclinic box = (-3.1127556 -1.7970981 -2.4537262) to (3.1127556 1.7970981 2.4537262) 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) = 0.31074423 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012280045 estimated relative force accuracy = 3.6980991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70703956 -4.3153012 32884.986 32930.029 58128.632 2.4224391e-05 15.450479 -7.9205735e-05 -99.513209 32454.958 32499.412 57368.5 2.3907615e-05 15.248438 -7.8169982e-05 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1135334 -1.7970981 -2.4537262) to (3.1135334 1.7970981 2.4537262) with tilt (0 0 0) triclinic box = (-3.1135334 -1.7975471 -2.4537262) to (3.1135334 1.7975471 2.4537262) with tilt (0 0 0) triclinic box = (-3.1135334 -1.7975471 -2.4543394) to (3.1135334 1.7975471 2.4543394) with tilt (0 0 0) triclinic box = (-3.1135334 -1.7975471 -2.4543394) to (3.1135334 1.7975471 2.4543394) with tilt (0 0 0) triclinic box = (-3.1135334 -1.7975471 -2.4543394) to (3.1135334 1.7975471 2.4543394) with tilt (0 0 0) triclinic box = (-3.1135334 -1.7975471 -2.4543394) to (3.1135334 1.7975471 2.4543394) 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) = 0.31073244 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284434 estimated relative force accuracy = 3.6994208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70780975 -4.3155081 31825.062 31869.906 56796.365 0.008894548 15.347107 0.0041306871 -99.517982 31408.894 31453.152 56053.654 0.0087782363 15.146417 0.0040766712 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1143112 -1.7975471 -2.4543394) to (3.1143112 1.7975471 2.4543394) with tilt (0 0 0) triclinic box = (-3.1143112 -1.7979962 -2.4543394) to (3.1143112 1.7979962 2.4543394) with tilt (0 0 0) triclinic box = (-3.1143112 -1.7979962 -2.4549525) to (3.1143112 1.7979962 2.4549525) with tilt (0 0 0) triclinic box = (-3.1143112 -1.7979962 -2.4549525) to (3.1143112 1.7979962 2.4549525) with tilt (0 0 0) triclinic box = (-3.1143112 -1.7979962 -2.4549525) to (3.1143112 1.7979962 2.4549525) with tilt (0 0 0) triclinic box = (-3.1143112 -1.7979962 -2.4549525) to (3.1143112 1.7979962 2.4549525) 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) = 0.31072066 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228883 estimated relative force accuracy = 3.7007447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70861615 -4.3157132 30769.994 30814.739 55468.066 -0.00089303432 15.262527 -0.0021537171 -99.522712 30367.623 30411.783 54742.725 -0.00088135634 15.062943 -0.0021255535 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.115089 -1.7979962 -2.4549525) to (3.115089 1.7979962 2.4549525) with tilt (0 0 0) triclinic box = (-3.115089 -1.7984452 -2.4549525) to (3.115089 1.7984452 2.4549525) with tilt (0 0 0) triclinic box = (-3.115089 -1.7984452 -2.4555656) to (3.115089 1.7984452 2.4555656) with tilt (0 0 0) triclinic box = (-3.115089 -1.7984452 -2.4555656) to (3.115089 1.7984452 2.4555656) with tilt (0 0 0) triclinic box = (-3.115089 -1.7984452 -2.4555656) to (3.115089 1.7984452 2.4555656) with tilt (0 0 0) triclinic box = (-3.115089 -1.7984452 -2.4555656) to (3.115089 1.7984452 2.4555656) 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) = 0.31070887 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293233 estimated relative force accuracy = 3.7020707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.70946343 -4.3159114 29720.338 29764.839 54143.98 -0.00097174643 15.16059 0.0019174889 -99.527283 29331.693 29375.612 53435.953 -0.00095903916 14.962339 0.0018924144 Loop time of 5.71e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1158668 -1.7984452 -2.4555656) to (3.1158668 1.7984452 2.4555656) with tilt (0 0 0) triclinic box = (-3.1158668 -1.7988943 -2.4555656) to (3.1158668 1.7988943 2.4555656) with tilt (0 0 0) triclinic box = (-3.1158668 -1.7988943 -2.4561788) to (3.1158668 1.7988943 2.4561788) with tilt (0 0 0) triclinic box = (-3.1158668 -1.7988943 -2.4561788) to (3.1158668 1.7988943 2.4561788) with tilt (0 0 0) triclinic box = (-3.1158668 -1.7988943 -2.4561788) to (3.1158668 1.7988943 2.4561788) with tilt (0 0 0) triclinic box = (-3.1158668 -1.7988943 -2.4561788) to (3.1158668 1.7988943 2.4561788) 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) = 0.31069709 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012297643 estimated relative force accuracy = 3.7033987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71035466 -4.3161021 28675.976 28720.361 52824.212 -0.0023714486 15.06713 -0.00403093 -99.531679 28300.988 28344.793 52133.444 -0.0023404378 14.870101 -0.0039782186 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 415.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1166446 -1.7988943 -2.4561788) to (3.1166446 1.7988943 2.4561788) with tilt (0 0 0) triclinic box = (-3.1166446 -1.7993433 -2.4561788) to (3.1166446 1.7993433 2.4561788) with tilt (0 0 0) triclinic box = (-3.1166446 -1.7993433 -2.4567919) to (3.1166446 1.7993433 2.4567919) with tilt (0 0 0) triclinic box = (-3.1166446 -1.7993433 -2.4567919) to (3.1166446 1.7993433 2.4567919) with tilt (0 0 0) triclinic box = (-3.1166446 -1.7993433 -2.4567919) to (3.1166446 1.7993433 2.4567919) with tilt (0 0 0) triclinic box = (-3.1166446 -1.7993433 -2.4567919) to (3.1166446 1.7993433 2.4567919) 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) = 0.3106853 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001230206 estimated relative force accuracy = 3.7047289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71128039 -4.3162902 27637.318 27681.581 51508.791 -0.00088357834 14.97094 -0.002286483 -99.536017 27275.912 27319.596 50835.224 -0.00087202402 14.775169 -0.0022565832 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5288 Ave neighs/atom = 528.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1174224 -1.7993433 -2.4567919) to (3.1174224 1.7993433 2.4567919) with tilt (0 0 0) triclinic box = (-3.1174224 -1.7997924 -2.4567919) to (3.1174224 1.7997924 2.4567919) with tilt (0 0 0) triclinic box = (-3.1174224 -1.7997924 -2.457405) to (3.1174224 1.7997924 2.457405) with tilt (0 0 0) triclinic box = (-3.1174224 -1.7997924 -2.457405) to (3.1174224 1.7997924 2.457405) with tilt (0 0 0) triclinic box = (-3.1174224 -1.7997924 -2.457405) to (3.1174224 1.7997924 2.457405) with tilt (0 0 0) triclinic box = (-3.1174224 -1.7997924 -2.457405) to (3.1174224 1.7997924 2.457405) 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) = 0.31067352 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306484 estimated relative force accuracy = 3.7060611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71224494 -4.3164695 26603.47 26647.634 50197.467 -0.0031842157 14.874118 -0.0013965185 -99.540152 26255.584 26299.17 49541.048 -0.0031425766 14.679613 -0.0013782566 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5288 Ave neighs/atom = 528.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1182002 -1.7997924 -2.457405) to (3.1182002 1.7997924 2.457405) with tilt (0 0 0) triclinic box = (-3.1182002 -1.8002415 -2.457405) to (3.1182002 1.8002415 2.457405) with tilt (0 0 0) triclinic box = (-3.1182002 -1.8002415 -2.4580181) to (3.1182002 1.8002415 2.4580181) with tilt (0 0 0) triclinic box = (-3.1182002 -1.8002415 -2.4580181) to (3.1182002 1.8002415 2.4580181) with tilt (0 0 0) triclinic box = (-3.1182002 -1.8002415 -2.4580181) to (3.1182002 1.8002415 2.4580181) with tilt (0 0 0) triclinic box = (-3.1182002 -1.8002415 -2.4580181) to (3.1182002 1.8002415 2.4580181) 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) = 0.31066174 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012310915 estimated relative force accuracy = 3.7073954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.7132532 -4.3166421 25574.992 25618.985 48890.308 0.001356759 14.776215 0.0027623451 -99.544132 25240.554 25283.972 48250.983 0.001339017 14.58299 0.0027262226 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.118978 -1.8002415 -2.4580181) to (3.118978 1.8002415 2.4580181) with tilt (0 0 0) triclinic box = (-3.118978 -1.8006905 -2.4580181) to (3.118978 1.8006905 2.4580181) with tilt (0 0 0) triclinic box = (-3.118978 -1.8006905 -2.4586312) to (3.118978 1.8006905 2.4586312) with tilt (0 0 0) triclinic box = (-3.118978 -1.8006905 -2.4586312) to (3.118978 1.8006905 2.4586312) with tilt (0 0 0) triclinic box = (-3.118978 -1.8006905 -2.4586312) to (3.118978 1.8006905 2.4586312) with tilt (0 0 0) triclinic box = (-3.118978 -1.8006905 -2.4586312) to (3.118978 1.8006905 2.4586312) 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) = 0.31064997 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012315353 estimated relative force accuracy = 3.7087319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71429776 -4.3168159 24551.217 24595.022 47587.254 0.0055597425 14.680721 0.0025011126 -99.548141 24230.167 24273.4 46964.969 0.0054870392 14.488745 0.0024684062 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1197558 -1.8006905 -2.4586312) to (3.1197558 1.8006905 2.4586312) with tilt (0 0 0) triclinic box = (-3.1197558 -1.8011396 -2.4586312) to (3.1197558 1.8011396 2.4586312) with tilt (0 0 0) triclinic box = (-3.1197558 -1.8011396 -2.4592444) to (3.1197558 1.8011396 2.4592444) with tilt (0 0 0) triclinic box = (-3.1197558 -1.8011396 -2.4592444) to (3.1197558 1.8011396 2.4592444) with tilt (0 0 0) triclinic box = (-3.1197558 -1.8011396 -2.4592444) to (3.1197558 1.8011396 2.4592444) with tilt (0 0 0) triclinic box = (-3.1197558 -1.8011396 -2.4592444) to (3.1197558 1.8011396 2.4592444) 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) = 0.31063819 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012319797 estimated relative force accuracy = 3.7100704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71537766 -4.316976 23533.185 23576.875 46288.673 0.0027057252 14.584899 0.0086735106 -99.551833 23225.447 23268.566 45683.369 0.0026703432 14.394177 0.0085600894 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 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 | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1205336 -1.8011396 -2.4592444) to (3.1205336 1.8011396 2.4592444) with tilt (0 0 0) triclinic box = (-3.1205336 -1.8015886 -2.4592444) to (3.1205336 1.8015886 2.4592444) with tilt (0 0 0) triclinic box = (-3.1205336 -1.8015886 -2.4598575) to (3.1205336 1.8015886 2.4598575) with tilt (0 0 0) triclinic box = (-3.1205336 -1.8015886 -2.4598575) to (3.1205336 1.8015886 2.4598575) with tilt (0 0 0) triclinic box = (-3.1205336 -1.8015886 -2.4598575) to (3.1205336 1.8015886 2.4598575) with tilt (0 0 0) triclinic box = (-3.1205336 -1.8015886 -2.4598575) to (3.1205336 1.8015886 2.4598575) 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) = 0.31062642 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012324249 estimated relative force accuracy = 3.711411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.7165007 -4.3171336 22519.843 22563.424 44993.909 -0.0011444521 14.506584 0.0022822088 -99.555467 22225.357 22268.368 44405.536 -0.0011294864 14.316886 0.002252365 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1213114 -1.8015886 -2.4598575) to (3.1213114 1.8015886 2.4598575) with tilt (0 0 0) triclinic box = (-3.1213114 -1.8020376 -2.4598575) to (3.1213114 1.8020376 2.4598575) with tilt (0 0 0) triclinic box = (-3.1213114 -1.8020376 -2.4604706) to (3.1213114 1.8020376 2.4604706) with tilt (0 0 0) triclinic box = (-3.1213114 -1.8020376 -2.4604706) to (3.1213114 1.8020376 2.4604706) with tilt (0 0 0) triclinic box = (-3.1213114 -1.8020376 -2.4604706) to (3.1213114 1.8020376 2.4604706) with tilt (0 0 0) triclinic box = (-3.1213114 -1.8020376 -2.4604706) to (3.1213114 1.8020376 2.4604706) 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) = 0.31061464 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012328708 estimated relative force accuracy = 3.7127537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.7176598 -4.3172882 21511.927 21555.319 43703.334 -0.0043418655 14.414277 -0.0040809807 -99.559031 21230.621 21273.446 43131.837 -0.0042850881 14.225786 -0.0040276148 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1220892 -1.8020376 -2.4604706) to (3.1220892 1.8020376 2.4604706) with tilt (0 0 0) triclinic box = (-3.1220892 -1.8024867 -2.4604706) to (3.1220892 1.8024867 2.4604706) with tilt (0 0 0) triclinic box = (-3.1220892 -1.8024867 -2.4610838) to (3.1220892 1.8024867 2.4610838) with tilt (0 0 0) triclinic box = (-3.1220892 -1.8024867 -2.4610838) to (3.1220892 1.8024867 2.4610838) with tilt (0 0 0) triclinic box = (-3.1220892 -1.8024867 -2.4610838) to (3.1220892 1.8024867 2.4610838) with tilt (0 0 0) triclinic box = (-3.1220892 -1.8024867 -2.4610838) to (3.1220892 1.8024867 2.4610838) 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) = 0.31060287 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012333173 estimated relative force accuracy = 3.7140984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.71885581 -4.3174338 20508.72 20552.023 42417.215 -0.0052794222 14.314694 -0.0057280023 -99.562391 20240.533 20283.27 41862.536 -0.0052103846 14.127504 -0.0056530988 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 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 | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.122867 -1.8024867 -2.4610838) to (3.122867 1.8024867 2.4610838) with tilt (0 0 0) triclinic box = (-3.122867 -1.8029357 -2.4610838) to (3.122867 1.8029357 2.4610838) with tilt (0 0 0) triclinic box = (-3.122867 -1.8029357 -2.4616969) to (3.122867 1.8029357 2.4616969) with tilt (0 0 0) triclinic box = (-3.122867 -1.8029357 -2.4616969) to (3.122867 1.8029357 2.4616969) with tilt (0 0 0) triclinic box = (-3.122867 -1.8029357 -2.4616969) to (3.122867 1.8029357 2.4616969) with tilt (0 0 0) triclinic box = (-3.122867 -1.8029357 -2.4616969) to (3.122867 1.8029357 2.4616969) 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) = 0.3105911 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012337645 estimated relative force accuracy = 3.7154453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.72009315 -4.3175734 19510.836 19553.945 41135.131 -0.00022070195 14.212234 0.00061286425 -99.565609 19255.698 19298.243 40597.218 -0.00021781589 14.026384 0.00060484998 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1236448 -1.8029357 -2.4616969) to (3.1236448 1.8029357 2.4616969) with tilt (0 0 0) triclinic box = (-3.1236448 -1.8033848 -2.4616969) to (3.1236448 1.8033848 2.4616969) with tilt (0 0 0) triclinic box = (-3.1236448 -1.8033848 -2.46231) to (3.1236448 1.8033848 2.46231) with tilt (0 0 0) triclinic box = (-3.1236448 -1.8033848 -2.46231) to (3.1236448 1.8033848 2.46231) with tilt (0 0 0) triclinic box = (-3.1236448 -1.8033848 -2.46231) to (3.1236448 1.8033848 2.46231) with tilt (0 0 0) triclinic box = (-3.1236448 -1.8033848 -2.46231) to (3.1236448 1.8033848 2.46231) 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) = 0.31057933 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012342125 estimated relative force accuracy = 3.7167942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.72136689 -4.3177098 18518.147 18561.15 39856.54 0.0018559648 14.114105 0.00088011791 -99.568755 18275.991 18318.43 39335.346 0.0018316949 13.929538 0.00086860884 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 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 | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1244226 -1.8033848 -2.46231) to (3.1244226 1.8033848 2.46231) with tilt (0 0 0) triclinic box = (-3.1244226 -1.8038339 -2.46231) to (3.1244226 1.8038339 2.46231) with tilt (0 0 0) triclinic box = (-3.1244226 -1.8038339 -2.4629231) to (3.1244226 1.8038339 2.4629231) with tilt (0 0 0) triclinic box = (-3.1244226 -1.8038339 -2.4629231) to (3.1244226 1.8038339 2.4629231) with tilt (0 0 0) triclinic box = (-3.1244226 -1.8038339 -2.4629231) to (3.1244226 1.8038339 2.4629231) with tilt (0 0 0) triclinic box = (-3.1244226 -1.8038339 -2.4629231) to (3.1244226 1.8038339 2.4629231) 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) = 0.31056757 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012346611 estimated relative force accuracy = 3.7181453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.7226784 -4.3178405 17529.984 17572.828 38582.622 -0.00016215085 14.033533 -0.00034310665 -99.571769 17300.749 17343.032 38078.087 -0.00016003045 13.85002 -0.00033861993 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1252004 -1.8038339 -2.4629231) to (3.1252004 1.8038339 2.4629231) with tilt (0 0 0) triclinic box = (-3.1252004 -1.8042829 -2.4629231) to (3.1252004 1.8042829 2.4629231) with tilt (0 0 0) triclinic box = (-3.1252004 -1.8042829 -2.4635363) to (3.1252004 1.8042829 2.4635363) with tilt (0 0 0) triclinic box = (-3.1252004 -1.8042829 -2.4635363) to (3.1252004 1.8042829 2.4635363) with tilt (0 0 0) triclinic box = (-3.1252004 -1.8042829 -2.4635363) to (3.1252004 1.8042829 2.4635363) with tilt (0 0 0) triclinic box = (-3.1252004 -1.8042829 -2.4635363) to (3.1252004 1.8042829 2.4635363) 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) = 0.3105558 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012351104 estimated relative force accuracy = 3.7194984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.72402774 -4.3179644 16546.973 16589.635 37312.561 -0.0029902819 13.962906 -0.0069463733 -99.574625 16330.593 16372.697 36824.634 -0.0029511788 13.780317 -0.0068555374 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1259782 -1.8042829 -2.4635363) to (3.1259782 1.8042829 2.4635363) with tilt (0 0 0) triclinic box = (-3.1259782 -1.804732 -2.4635363) to (3.1259782 1.804732 2.4635363) with tilt (0 0 0) triclinic box = (-3.1259782 -1.804732 -2.4641494) to (3.1259782 1.804732 2.4641494) with tilt (0 0 0) triclinic box = (-3.1259782 -1.804732 -2.4641494) to (3.1259782 1.804732 2.4641494) with tilt (0 0 0) triclinic box = (-3.1259782 -1.804732 -2.4641494) to (3.1259782 1.804732 2.4641494) with tilt (0 0 0) triclinic box = (-3.1259782 -1.804732 -2.4641494) to (3.1259782 1.804732 2.4641494) 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) = 0.31054404 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012355604 estimated relative force accuracy = 3.7208536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.72541422 -4.3180823 15569.429 15612.037 36046.273 0.0023842716 13.831502 0.0014857152 -99.577344 15365.832 15407.883 35574.905 0.0023530931 13.650631 0.0014662869 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.126756 -1.804732 -2.4641494) to (3.126756 1.804732 2.4641494) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4641494) to (3.126756 1.805181 2.4641494) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) 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) = 0.31053228 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012360111 estimated relative force accuracy = 3.7222109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.72683738 -4.3181957 14596.352 14638.808 34784.453 0.001660689 13.771119 -0.0052587183 -99.579958 14405.48 14447.38 34329.586 0.0016389726 13.591038 -0.0051899514 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 21060.815173929706361 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) triclinic box = (-3.126756 -1.805181 -2.4647625) to (3.126756 1.805181 2.4647625) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31053228 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012360111 estimated relative force accuracy = 3.7222109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.3181957 14596.352 14638.808 34784.453 0.001660689 13.771119 -0.0052587183 -99.579958 14405.48 14447.38 34329.586 0.0016389726 13.591038 -0.0051899514 98 0 -4.3195805 3.8643935 5.8953407 8.9876608 0.0028236036 -1.2845234 0.00087148843 -99.611894 3.8138599 5.8182489 8.8701316 0.0027866801 -1.267726 0.00086009221 Loop time of 0.0545429 on 1 procs for 98 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.5799583416577 -99.6118944150928 -99.6118944150928 Force two-norm initial, final = 64.819265 0.018617125 Force max component initial, final = 55.721687 0.014462621 Final line search alpha, max atom move = 0.00020819416 3.0110333e-06 Iterations, force evaluations = 98 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011217 | 0.011217 | 0.011217 | 0.0 | 20.56 Bond | 3.4411e-05 | 3.4411e-05 | 3.4411e-05 | 0.0 | 0.06 Kspace | 0.014426 | 0.014426 | 0.014426 | 0.0 | 26.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012669 | 0.0012669 | 0.0012669 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4019e-05 | 1.4019e-05 | 1.4019e-05 | 0.0 | 0.03 Other | | 0.02759 | | | 50.58 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 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) = 0.31030542 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012450468 estimated relative force accuracy = 3.7494214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 98 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 98 0.95265751 -4.3195805 3.9080716 5.9384061 8.9947738 0.0028228626 -1.2845225 0.0008713694 -99.611894 3.8569668 5.8607512 8.8771515 0.0027859487 -1.2677251 0.00085997474 132 0.004699176 -4.3250063 -24575.79 -24572.815 -7486.8494 0.00095482845 -0.4082095 0.0026452732 -99.737015 -24254.419 -24251.483 -7388.9459 0.00094234242 -0.40287145 0.0026106817 Loop time of 0.00833126 on 1 procs for 34 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.6118938903707 -99.7363121807282 -99.7370151226086 Force two-norm initial, final = 47.271297 0.2167818 Force max component initial, final = 21.968804 0.10836557 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032794 | 0.0032794 | 0.0032794 | 0.0 | 39.36 Bond | 1.0364e-05 | 1.0364e-05 | 1.0364e-05 | 0.0 | 0.12 Kspace | 0.004553 | 0.004553 | 0.004553 | 0.0 | 54.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040452 | 0.00040452 | 0.00040452 | 0.0 | 4.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.399e-05 | | | 1.01 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-3.1181156 -1.8092845 -2.4884246) to (3.1181156 1.8092845 2.4884246) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1181156 -1.8002381 -2.4884246) to (3.1181156 1.8002381 2.4884246) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5785933e-05 5.266929e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5785933e-05 5.2405944e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31054267 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012358067 estimated relative force accuracy = 3.7215952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.2257181 -4.3261546 -8393.1233 -8390.0541 16155.284 0.0091094636 -0.28819543 0.0064797495 -99.763495 -8283.3686 -8280.3396 15944.025 0.0089903416 -0.28442678 0.0063950155 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.118899 -1.8002381 -2.4759825) to (3.118899 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5785933e-05 5.2405944e-09) triclinic box = (-3.118899 -1.8006904 -2.4759825) to (3.118899 1.8006904 2.4759825) with tilt (-1.1530019e-08 1.5785933e-05 5.2405944e-09) triclinic box = (-3.118899 -1.8006904 -2.4766046) to (3.118899 1.8006904 2.4766046) with tilt (-1.1530019e-08 1.5785933e-05 5.2405944e-09) triclinic box = (-3.118899 -1.8006904 -2.4766046) to (3.118899 1.8006904 2.4766046) with tilt (-1.1532916e-08 1.5785933e-05 5.2405944e-09) triclinic box = (-3.118899 -1.8006904 -2.4766046) to (3.118899 1.8006904 2.4766046) with tilt (-1.1532916e-08 1.5789899e-05 5.2405944e-09) triclinic box = (-3.118899 -1.8006904 -2.4766046) to (3.118899 1.8006904 2.4766046) with tilt (-1.1532916e-08 1.5789899e-05 5.2419111e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31053079 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001236262 estimated relative force accuracy = 3.7229664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.21466382 -4.3261456 -9243.4291 -9240.3798 14936.894 0.0025032721 -0.29616383 0.0059535232 -99.763288 -9122.5553 -9119.5458 14741.568 0.0024705374 -0.29229098 0.0058756706 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1196824 -1.8006904 -2.4766046) to (3.1196824 1.8006904 2.4766046) with tilt (-1.1532916e-08 1.5789899e-05 5.2419111e-09) triclinic box = (-3.1196824 -1.8011427 -2.4766046) to (3.1196824 1.8011427 2.4766046) with tilt (-1.1532916e-08 1.5789899e-05 5.2419111e-09) triclinic box = (-3.1196824 -1.8011427 -2.4772267) to (3.1196824 1.8011427 2.4772267) with tilt (-1.1532916e-08 1.5789899e-05 5.2419111e-09) triclinic box = (-3.1196824 -1.8011427 -2.4772267) to (3.1196824 1.8011427 2.4772267) with tilt (-1.1535813e-08 1.5789899e-05 5.2419111e-09) triclinic box = (-3.1196824 -1.8011427 -2.4772267) to (3.1196824 1.8011427 2.4772267) with tilt (-1.1535813e-08 1.5793865e-05 5.2419111e-09) triclinic box = (-3.1196824 -1.8011427 -2.4772267) to (3.1196824 1.8011427 2.4772267) with tilt (-1.1535813e-08 1.5793865e-05 5.2432279e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31051892 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012367181 estimated relative force accuracy = 3.7243397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.2036072 -4.3261268 -10088.788 -10085.726 13722.888 0.0041325238 -0.30731406 0.0029809496 -99.762855 -9956.8598 -9953.8379 13543.437 0.0040784839 -0.30329539 0.0029419685 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1204659 -1.8011427 -2.4772267) to (3.1204659 1.8011427 2.4772267) with tilt (-1.1535813e-08 1.5793865e-05 5.2432279e-09) triclinic box = (-3.1204659 -1.8015951 -2.4772267) to (3.1204659 1.8015951 2.4772267) with tilt (-1.1535813e-08 1.5793865e-05 5.2432279e-09) triclinic box = (-3.1204659 -1.8015951 -2.4778488) to (3.1204659 1.8015951 2.4778488) with tilt (-1.1535813e-08 1.5793865e-05 5.2432279e-09) triclinic box = (-3.1204659 -1.8015951 -2.4778488) to (3.1204659 1.8015951 2.4778488) with tilt (-1.153871e-08 1.5793865e-05 5.2432279e-09) triclinic box = (-3.1204659 -1.8015951 -2.4778488) to (3.1204659 1.8015951 2.4778488) with tilt (-1.153871e-08 1.5797831e-05 5.2432279e-09) triclinic box = (-3.1204659 -1.8015951 -2.4778488) to (3.1204659 1.8015951 2.4778488) with tilt (-1.153871e-08 1.5797831e-05 5.2445446e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31050704 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012371748 estimated relative force accuracy = 3.7257152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.19255169 -4.3261096 -10930.4 -10927.35 12512.271 0.0041771952 -0.30533941 -0.0041194496 -99.762458 -10787.466 -10784.455 12348.651 0.0041225711 -0.30134657 -0.0040655806 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1212493 -1.8015951 -2.4778488) to (3.1212493 1.8015951 2.4778488) with tilt (-1.153871e-08 1.5797831e-05 5.2445446e-09) triclinic box = (-3.1212493 -1.8020474 -2.4778488) to (3.1212493 1.8020474 2.4778488) with tilt (-1.153871e-08 1.5797831e-05 5.2445446e-09) triclinic box = (-3.1212493 -1.8020474 -2.4784709) to (3.1212493 1.8020474 2.4784709) with tilt (-1.153871e-08 1.5797831e-05 5.2445446e-09) triclinic box = (-3.1212493 -1.8020474 -2.4784709) to (3.1212493 1.8020474 2.4784709) with tilt (-1.1541607e-08 1.5797831e-05 5.2445446e-09) triclinic box = (-3.1212493 -1.8020474 -2.4784709) to (3.1212493 1.8020474 2.4784709) with tilt (-1.1541607e-08 1.5801798e-05 5.2445446e-09) triclinic box = (-3.1212493 -1.8020474 -2.4784709) to (3.1212493 1.8020474 2.4784709) with tilt (-1.1541607e-08 1.5801798e-05 5.2458613e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31049517 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012376322 estimated relative force accuracy = 3.7270927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.18149662 -4.3260836 -11767.254 -11764.243 11305.331 0.0047215749 -0.32052414 0.002099646 -99.761858 -11613.376 -11610.405 11157.494 0.0046598321 -0.31633273 0.0020721895 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1220328 -1.8020474 -2.4784709) to (3.1220328 1.8020474 2.4784709) with tilt (-1.1541607e-08 1.5801798e-05 5.2458613e-09) triclinic box = (-3.1220328 -1.8024997 -2.4784709) to (3.1220328 1.8024997 2.4784709) with tilt (-1.1541607e-08 1.5801798e-05 5.2458613e-09) triclinic box = (-3.1220328 -1.8024997 -2.479093) to (3.1220328 1.8024997 2.479093) with tilt (-1.1541607e-08 1.5801798e-05 5.2458613e-09) triclinic box = (-3.1220328 -1.8024997 -2.479093) to (3.1220328 1.8024997 2.479093) with tilt (-1.1544504e-08 1.5801798e-05 5.2458613e-09) triclinic box = (-3.1220328 -1.8024997 -2.479093) to (3.1220328 1.8024997 2.479093) with tilt (-1.1544504e-08 1.5805764e-05 5.2458613e-09) triclinic box = (-3.1220328 -1.8024997 -2.479093) to (3.1220328 1.8024997 2.479093) with tilt (-1.1544504e-08 1.5805764e-05 5.2471781e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3104833 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012380904 estimated relative force accuracy = 3.7284724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.17044286 -4.32605 -12599.497 -12596.447 10103.089 -0.0043720512 -0.3304004 0.002533885 -99.761084 -12434.737 -12431.727 9970.9734 -0.0043148791 -0.32607984 0.00250075 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1228162 -1.8024997 -2.479093) to (3.1228162 1.8024997 2.479093) with tilt (-1.1544504e-08 1.5805764e-05 5.2471781e-09) triclinic box = (-3.1228162 -1.802952 -2.479093) to (3.1228162 1.802952 2.479093) with tilt (-1.1544504e-08 1.5805764e-05 5.2471781e-09) triclinic box = (-3.1228162 -1.802952 -2.4797151) to (3.1228162 1.802952 2.4797151) with tilt (-1.1544504e-08 1.5805764e-05 5.2471781e-09) triclinic box = (-3.1228162 -1.802952 -2.4797151) to (3.1228162 1.802952 2.4797151) with tilt (-1.1547401e-08 1.5805764e-05 5.2471781e-09) triclinic box = (-3.1228162 -1.802952 -2.4797151) to (3.1228162 1.802952 2.4797151) with tilt (-1.1547401e-08 1.580973e-05 5.2471781e-09) triclinic box = (-3.1228162 -1.802952 -2.4797151) to (3.1228162 1.802952 2.4797151) with tilt (-1.1547401e-08 1.580973e-05 5.2484948e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31047143 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012385492 estimated relative force accuracy = 3.7298542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.15938975 -4.3260179 -13427.956 -13424.923 8903.9362 -0.0033430406 -0.32152517 -0.0062000183 -99.760344 -13252.362 -13249.369 8787.5018 -0.0032993245 -0.31732067 -0.0061189423 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1235997 -1.802952 -2.4797151) to (3.1235997 1.802952 2.4797151) with tilt (-1.1547401e-08 1.580973e-05 5.2484948e-09) triclinic box = (-3.1235997 -1.8034043 -2.4797151) to (3.1235997 1.8034043 2.4797151) with tilt (-1.1547401e-08 1.580973e-05 5.2484948e-09) triclinic box = (-3.1235997 -1.8034043 -2.4803372) to (3.1235997 1.8034043 2.4803372) with tilt (-1.1547401e-08 1.580973e-05 5.2484948e-09) triclinic box = (-3.1235997 -1.8034043 -2.4803372) to (3.1235997 1.8034043 2.4803372) with tilt (-1.1550298e-08 1.580973e-05 5.2484948e-09) triclinic box = (-3.1235997 -1.8034043 -2.4803372) to (3.1235997 1.8034043 2.4803372) with tilt (-1.1550298e-08 1.5813697e-05 5.2484948e-09) triclinic box = (-3.1235997 -1.8034043 -2.4803372) to (3.1235997 1.8034043 2.4803372) with tilt (-1.1550298e-08 1.5813697e-05 5.2498115e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31045956 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012390088 estimated relative force accuracy = 3.7312381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.14833594 -4.3259767 -14251.665 -14248.619 7708.5721 -0.0058520522 -0.33730667 0.010619787 -99.759394 -14065.3 -14062.294 7607.7692 -0.0057755265 -0.3328958 0.010480914 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1243831 -1.8034043 -2.4803372) to (3.1243831 1.8034043 2.4803372) with tilt (-1.1550298e-08 1.5813697e-05 5.2498115e-09) triclinic box = (-3.1243831 -1.8038567 -2.4803372) to (3.1243831 1.8038567 2.4803372) with tilt (-1.1550298e-08 1.5813697e-05 5.2498115e-09) triclinic box = (-3.1243831 -1.8038567 -2.4809593) to (3.1243831 1.8038567 2.4809593) with tilt (-1.1550298e-08 1.5813697e-05 5.2498115e-09) triclinic box = (-3.1243831 -1.8038567 -2.4809593) to (3.1243831 1.8038567 2.4809593) with tilt (-1.1553195e-08 1.5813697e-05 5.2498115e-09) triclinic box = (-3.1243831 -1.8038567 -2.4809593) to (3.1243831 1.8038567 2.4809593) with tilt (-1.1553195e-08 1.5817663e-05 5.2498115e-09) triclinic box = (-3.1243831 -1.8038567 -2.4809593) to (3.1243831 1.8038567 2.4809593) with tilt (-1.1553195e-08 1.5817663e-05 5.2511283e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31044769 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001239469 estimated relative force accuracy = 3.7326241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.13728378 -4.3259321 -15071.531 -15068.493 6517.4312 -0.003787548 -0.33265663 0.013881682 -99.758365 -14874.445 -14871.447 6432.2045 -0.0037380192 -0.32830657 0.013700155 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1251666 -1.8038567 -2.4809593) to (3.1251666 1.8038567 2.4809593) with tilt (-1.1553195e-08 1.5817663e-05 5.2511283e-09) triclinic box = (-3.1251666 -1.804309 -2.4809593) to (3.1251666 1.804309 2.4809593) with tilt (-1.1553195e-08 1.5817663e-05 5.2511283e-09) triclinic box = (-3.1251666 -1.804309 -2.4815814) to (3.1251666 1.804309 2.4815814) with tilt (-1.1553195e-08 1.5817663e-05 5.2511283e-09) triclinic box = (-3.1251666 -1.804309 -2.4815814) to (3.1251666 1.804309 2.4815814) with tilt (-1.1556092e-08 1.5817663e-05 5.2511283e-09) triclinic box = (-3.1251666 -1.804309 -2.4815814) to (3.1251666 1.804309 2.4815814) with tilt (-1.1556092e-08 1.5821629e-05 5.2511283e-09) triclinic box = (-3.1251666 -1.804309 -2.4815814) to (3.1251666 1.804309 2.4815814) with tilt (-1.1556092e-08 1.5821629e-05 5.252445e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31043583 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000123993 estimated relative force accuracy = 3.7340123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.12623228 -4.3258819 -15886.517 -15883.474 5330.131 0.0016187456 -0.35007544 0.012030588 -99.757208 -15678.773 -15675.77 5260.4303 0.0015975777 -0.3454976 0.011873267 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.12595 -1.804309 -2.4815814) to (3.12595 1.804309 2.4815814) with tilt (-1.1556092e-08 1.5821629e-05 5.252445e-09) triclinic box = (-3.12595 -1.8047613 -2.4815814) to (3.12595 1.8047613 2.4815814) with tilt (-1.1556092e-08 1.5821629e-05 5.252445e-09) triclinic box = (-3.12595 -1.8047613 -2.4822035) to (3.12595 1.8047613 2.4822035) with tilt (-1.1556092e-08 1.5821629e-05 5.252445e-09) triclinic box = (-3.12595 -1.8047613 -2.4822035) to (3.12595 1.8047613 2.4822035) with tilt (-1.1558989e-08 1.5821629e-05 5.252445e-09) triclinic box = (-3.12595 -1.8047613 -2.4822035) to (3.12595 1.8047613 2.4822035) with tilt (-1.1558989e-08 1.5825596e-05 5.252445e-09) triclinic box = (-3.12595 -1.8047613 -2.4822035) to (3.12595 1.8047613 2.4822035) with tilt (-1.1558989e-08 1.5825596e-05 5.2537617e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31042396 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012403916 estimated relative force accuracy = 3.7354026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.11518026 -4.3258258 -16697.345 -16694.323 4146.1419 0.0071400254 -0.35638377 0.0054072684 -99.755913 -16478.998 -16476.016 4091.9239 0.0070466572 -0.35172343 0.005336559 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1267335 -1.8047613 -2.4822035) to (3.1267335 1.8047613 2.4822035) with tilt (-1.1558989e-08 1.5825596e-05 5.2537617e-09) triclinic box = (-3.1267335 -1.8052136 -2.4822035) to (3.1267335 1.8052136 2.4822035) with tilt (-1.1558989e-08 1.5825596e-05 5.2537617e-09) triclinic box = (-3.1267335 -1.8052136 -2.4828256) to (3.1267335 1.8052136 2.4828256) with tilt (-1.1558989e-08 1.5825596e-05 5.2537617e-09) triclinic box = (-3.1267335 -1.8052136 -2.4828256) to (3.1267335 1.8052136 2.4828256) with tilt (-1.1561886e-08 1.5825596e-05 5.2537617e-09) triclinic box = (-3.1267335 -1.8052136 -2.4828256) to (3.1267335 1.8052136 2.4828256) with tilt (-1.1561886e-08 1.5829562e-05 5.2537617e-09) triclinic box = (-3.1267335 -1.8052136 -2.4828256) to (3.1267335 1.8052136 2.4828256) with tilt (-1.1561886e-08 1.5829562e-05 5.2550785e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3104121 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001240854 estimated relative force accuracy = 3.7367949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.10412917 -4.3257668 -17504.307 -17501.284 2966.1172 0.0018464617 -0.36129838 0.0071570749 -99.754552 -17275.408 -17272.424 2927.3301 0.001822316 -0.35657378 0.0070634838 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1275169 -1.8052136 -2.4828256) to (3.1275169 1.8052136 2.4828256) with tilt (-1.1561886e-08 1.5829562e-05 5.2550785e-09) triclinic box = (-3.1275169 -1.8056659 -2.4828256) to (3.1275169 1.8056659 2.4828256) with tilt (-1.1561886e-08 1.5829562e-05 5.2550785e-09) triclinic box = (-3.1275169 -1.8056659 -2.4834477) to (3.1275169 1.8056659 2.4834477) with tilt (-1.1561886e-08 1.5829562e-05 5.2550785e-09) triclinic box = (-3.1275169 -1.8056659 -2.4834477) to (3.1275169 1.8056659 2.4834477) with tilt (-1.1564783e-08 1.5829562e-05 5.2550785e-09) triclinic box = (-3.1275169 -1.8056659 -2.4834477) to (3.1275169 1.8056659 2.4834477) with tilt (-1.1564783e-08 1.5833528e-05 5.2550785e-09) triclinic box = (-3.1275169 -1.8056659 -2.4834477) to (3.1275169 1.8056659 2.4834477) with tilt (-1.1564783e-08 1.5833528e-05 5.2563952e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31040024 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012413171 estimated relative force accuracy = 3.7381894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.093079267 -4.325701 -18306.615 -18303.571 1790.3076 0.0035895853 -0.36674125 0.0014077241 -99.753036 -18067.224 -18064.22 1766.8963 0.0035426453 -0.36194547 0.0013893157 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5252 Ave neighs/atom = 525.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1283004 -1.8056659 -2.4834477) to (3.1283004 1.8056659 2.4834477) with tilt (-1.1564783e-08 1.5833528e-05 5.2563952e-09) triclinic box = (-3.1283004 -1.8061183 -2.4834477) to (3.1283004 1.8061183 2.4834477) with tilt (-1.1564783e-08 1.5833528e-05 5.2563952e-09) triclinic box = (-3.1283004 -1.8061183 -2.4840698) to (3.1283004 1.8061183 2.4840698) with tilt (-1.1564783e-08 1.5833528e-05 5.2563952e-09) triclinic box = (-3.1283004 -1.8061183 -2.4840698) to (3.1283004 1.8061183 2.4840698) with tilt (-1.156768e-08 1.5833528e-05 5.2563952e-09) triclinic box = (-3.1283004 -1.8061183 -2.4840698) to (3.1283004 1.8061183 2.4840698) with tilt (-1.156768e-08 1.5837495e-05 5.2563952e-09) triclinic box = (-3.1283004 -1.8061183 -2.4840698) to (3.1283004 1.8061183 2.4840698) with tilt (-1.156768e-08 1.5837495e-05 5.2577119e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31038838 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012417808 estimated relative force accuracy = 3.739586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.082029882 -4.3256294 -19104.628 -19101.627 617.79482 -0.0064247597 -0.37466462 0.00851516 -99.751385 -18854.802 -18851.84 609.71608 -0.0063407448 -0.36976523 0.0084038096 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5228 ave 5228 max 5228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5228 Ave neighs/atom = 522.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1290838 -1.8061183 -2.4840698) to (3.1290838 1.8061183 2.4840698) with tilt (-1.156768e-08 1.5837495e-05 5.2577119e-09) triclinic box = (-3.1290838 -1.8065706 -2.4840698) to (3.1290838 1.8065706 2.4840698) with tilt (-1.156768e-08 1.5837495e-05 5.2577119e-09) triclinic box = (-3.1290838 -1.8065706 -2.484692) to (3.1290838 1.8065706 2.484692) with tilt (-1.156768e-08 1.5837495e-05 5.2577119e-09) triclinic box = (-3.1290838 -1.8065706 -2.484692) to (3.1290838 1.8065706 2.484692) with tilt (-1.1570577e-08 1.5837495e-05 5.2577119e-09) triclinic box = (-3.1290838 -1.8065706 -2.484692) to (3.1290838 1.8065706 2.484692) with tilt (-1.1570577e-08 1.5841461e-05 5.2577119e-09) triclinic box = (-3.1290838 -1.8065706 -2.484692) to (3.1290838 1.8065706 2.484692) with tilt (-1.1570577e-08 1.5841461e-05 5.2590287e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31037653 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012422453 estimated relative force accuracy = 3.7409848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.070980261 -4.3255566 -19898.639 -19895.637 -551.54506 0.0084383578 -0.37452891 0.0064603916 -99.749707 -19638.43 -19635.467 -544.33265 0.0083280116 -0.3696313 0.0063759107 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5228 ave 5228 max 5228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5228 Ave neighs/atom = 522.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1298672 -1.8065706 -2.484692) to (3.1298672 1.8065706 2.484692) with tilt (-1.1570577e-08 1.5841461e-05 5.2590287e-09) triclinic box = (-3.1298672 -1.8070229 -2.484692) to (3.1298672 1.8070229 2.484692) with tilt (-1.1570577e-08 1.5841461e-05 5.2590287e-09) triclinic box = (-3.1298672 -1.8070229 -2.4853141) to (3.1298672 1.8070229 2.4853141) with tilt (-1.1570577e-08 1.5841461e-05 5.2590287e-09) triclinic box = (-3.1298672 -1.8070229 -2.4853141) to (3.1298672 1.8070229 2.4853141) with tilt (-1.1573474e-08 1.5841461e-05 5.2590287e-09) triclinic box = (-3.1298672 -1.8070229 -2.4853141) to (3.1298672 1.8070229 2.4853141) with tilt (-1.1573474e-08 1.5845427e-05 5.2590287e-09) triclinic box = (-3.1298672 -1.8070229 -2.4853141) to (3.1298672 1.8070229 2.4853141) with tilt (-1.1573474e-08 1.5845427e-05 5.2603454e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31036467 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012427104 estimated relative force accuracy = 3.7423856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.059932566 -4.3254767 -20689.242 -20686.208 -1716.2922 -0.0034127716 -0.38597362 0.007743318 -99.747863 -20418.695 -20415.7 -1693.8487 -0.0033681437 -0.38092634 0.0076420607 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5228 ave 5228 max 5228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5228 Ave neighs/atom = 522.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1306507 -1.8070229 -2.4853141) to (3.1306507 1.8070229 2.4853141) with tilt (-1.1573474e-08 1.5845427e-05 5.2603454e-09) triclinic box = (-3.1306507 -1.8074752 -2.4853141) to (3.1306507 1.8074752 2.4853141) with tilt (-1.1573474e-08 1.5845427e-05 5.2603454e-09) triclinic box = (-3.1306507 -1.8074752 -2.4859362) to (3.1306507 1.8074752 2.4859362) with tilt (-1.1573474e-08 1.5845427e-05 5.2603454e-09) triclinic box = (-3.1306507 -1.8074752 -2.4859362) to (3.1306507 1.8074752 2.4859362) with tilt (-1.1576371e-08 1.5845427e-05 5.2603454e-09) triclinic box = (-3.1306507 -1.8074752 -2.4859362) to (3.1306507 1.8074752 2.4859362) with tilt (-1.1576371e-08 1.5849394e-05 5.2603454e-09) triclinic box = (-3.1306507 -1.8074752 -2.4859362) to (3.1306507 1.8074752 2.4859362) with tilt (-1.1576371e-08 1.5849394e-05 5.2616621e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31035282 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012431763 estimated relative force accuracy = 3.7437886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.048886026 -4.3253916 -21474.522 -21471.528 -2878.1624 -0.0046837625 -0.393505 0.0017506717 -99.745901 -21193.706 -21190.751 -2840.5254 -0.0046225142 -0.38835924 0.0017277787 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 522.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1314341 -1.8074752 -2.4859362) to (3.1314341 1.8074752 2.4859362) with tilt (-1.1576371e-08 1.5849394e-05 5.2616621e-09) triclinic box = (-3.1314341 -1.8079275 -2.4859362) to (3.1314341 1.8079275 2.4859362) with tilt (-1.1576371e-08 1.5849394e-05 5.2616621e-09) triclinic box = (-3.1314341 -1.8079275 -2.4865583) to (3.1314341 1.8079275 2.4865583) with tilt (-1.1576371e-08 1.5849394e-05 5.2616621e-09) triclinic box = (-3.1314341 -1.8079275 -2.4865583) to (3.1314341 1.8079275 2.4865583) with tilt (-1.1579268e-08 1.5849394e-05 5.2616621e-09) triclinic box = (-3.1314341 -1.8079275 -2.4865583) to (3.1314341 1.8079275 2.4865583) with tilt (-1.1579268e-08 1.585336e-05 5.2616621e-09) triclinic box = (-3.1314341 -1.8079275 -2.4865583) to (3.1314341 1.8079275 2.4865583) with tilt (-1.1579268e-08 1.585336e-05 5.2629789e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31034097 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012436429 estimated relative force accuracy = 3.7451936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.037837851 -4.3253022 -22255.903 -22252.901 -4035.849 0.0068842342 -0.39356257 0.015579377 -99.743839 -21964.869 -21961.906 -3983.0733 0.0067942109 -0.38841606 0.015375649 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 522.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1322176 -1.8079275 -2.4865583) to (3.1322176 1.8079275 2.4865583) with tilt (-1.1579268e-08 1.585336e-05 5.2629789e-09) triclinic box = (-3.1322176 -1.8083799 -2.4865583) to (3.1322176 1.8083799 2.4865583) with tilt (-1.1579268e-08 1.585336e-05 5.2629789e-09) triclinic box = (-3.1322176 -1.8083799 -2.4871804) to (3.1322176 1.8083799 2.4871804) with tilt (-1.1579268e-08 1.585336e-05 5.2629789e-09) triclinic box = (-3.1322176 -1.8083799 -2.4871804) to (3.1322176 1.8083799 2.4871804) with tilt (-1.1582165e-08 1.585336e-05 5.2629789e-09) triclinic box = (-3.1322176 -1.8083799 -2.4871804) to (3.1322176 1.8083799 2.4871804) with tilt (-1.1582165e-08 1.5857326e-05 5.2629789e-09) triclinic box = (-3.1322176 -1.8083799 -2.4871804) to (3.1322176 1.8083799 2.4871804) with tilt (-1.1582165e-08 1.5857326e-05 5.2642956e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31032912 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012441102 estimated relative force accuracy = 3.7466008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.026790417 -4.3252079 -23033.642 -23030.633 -5189.4634 -0.010746915 -0.39505177 0.0003701946 -99.741665 -22732.437 -22729.467 -5121.6022 -0.01060638 -0.38988578 0.00036535366 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 522.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.133001 -1.8083799 -2.4871804) to (3.133001 1.8083799 2.4871804) with tilt (-1.1582165e-08 1.5857326e-05 5.2642956e-09) triclinic box = (-3.133001 -1.8088322 -2.4871804) to (3.133001 1.8088322 2.4871804) with tilt (-1.1582165e-08 1.5857326e-05 5.2642956e-09) triclinic box = (-3.133001 -1.8088322 -2.4878025) to (3.133001 1.8088322 2.4878025) with tilt (-1.1582165e-08 1.5857326e-05 5.2642956e-09) triclinic box = (-3.133001 -1.8088322 -2.4878025) to (3.133001 1.8088322 2.4878025) with tilt (-1.1585062e-08 1.5857326e-05 5.2642956e-09) triclinic box = (-3.133001 -1.8088322 -2.4878025) to (3.133001 1.8088322 2.4878025) with tilt (-1.1585062e-08 1.5861292e-05 5.2642956e-09) triclinic box = (-3.133001 -1.8088322 -2.4878025) to (3.133001 1.8088322 2.4878025) with tilt (-1.1585062e-08 1.5861292e-05 5.2656123e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31031727 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012445781 estimated relative force accuracy = 3.7480101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.015744915 -4.3251088 -23806.866 -23803.873 -6340.0141 0.0041044768 -0.40005129 0.0023538426 -99.739378 -23495.55 -23492.596 -6257.1074 0.0040508037 -0.39481993 0.002323062 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 522.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1337845 -1.8088322 -2.4878025) to (3.1337845 1.8088322 2.4878025) with tilt (-1.1585062e-08 1.5861292e-05 5.2656123e-09) triclinic box = (-3.1337845 -1.8092845 -2.4878025) to (3.1337845 1.8092845 2.4878025) with tilt (-1.1585062e-08 1.5861292e-05 5.2656123e-09) triclinic box = (-3.1337845 -1.8092845 -2.4884246) to (3.1337845 1.8092845 2.4884246) with tilt (-1.1585062e-08 1.5861292e-05 5.2656123e-09) triclinic box = (-3.1337845 -1.8092845 -2.4884246) to (3.1337845 1.8092845 2.4884246) with tilt (-1.1587959e-08 1.5861292e-05 5.2656123e-09) triclinic box = (-3.1337845 -1.8092845 -2.4884246) to (3.1337845 1.8092845 2.4884246) with tilt (-1.1587959e-08 1.5865259e-05 5.2656123e-09) triclinic box = (-3.1337845 -1.8092845 -2.4884246) to (3.1337845 1.8092845 2.4884246) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31030542 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012450468 estimated relative force accuracy = 3.7494214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.004699176 -4.3250063 -24575.79 -24572.815 -7486.8494 0.00095482693 -0.4082095 0.0026452714 -99.737015 -24254.419 -24251.483 -7388.9459 0.00094234092 -0.40287146 0.0026106799 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 522.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1345679 -1.8092845 -2.4884246) to (3.1345679 1.8092845 2.4884246) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1345679 -1.8097368 -2.4884246) to (3.1345679 1.8097368 2.4884246) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1345679 -1.8097368 -2.4890467) to (3.1345679 1.8097368 2.4890467) with tilt (-1.1587959e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1345679 -1.8097368 -2.4890467) to (3.1345679 1.8097368 2.4890467) with tilt (-1.1590855e-08 1.5865259e-05 5.266929e-09) triclinic box = (-3.1345679 -1.8097368 -2.4890467) to (3.1345679 1.8097368 2.4890467) with tilt (-1.1590855e-08 1.5869225e-05 5.266929e-09) triclinic box = (-3.1345679 -1.8097368 -2.4890467) to (3.1345679 1.8097368 2.4890467) with tilt (-1.1590855e-08 1.5869225e-05 5.2682458e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31029357 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012455162 estimated relative force accuracy = 3.7508349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0063468915 -4.3248948 -25341.108 -25338.131 -8629.6558 -0.0035571923 -0.41640788 0.0052177646 -99.734443 -25009.729 -25006.791 -8516.8081 -0.0035106759 -0.41096263 0.0051495333 Loop time of 4.11e-07 on 1 procs for 0 steps with 10 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 | | 4.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5224 Ave neighs/atom = 522.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1353514 -1.8097368 -2.4890467) to (3.1353514 1.8097368 2.4890467) with tilt (-1.1590855e-08 1.5869225e-05 5.2682458e-09) triclinic box = (-3.1353514 -1.8101892 -2.4890467) to (3.1353514 1.8101892 2.4890467) with tilt (-1.1590855e-08 1.5869225e-05 5.2682458e-09) triclinic box = (-3.1353514 -1.8101892 -2.4896688) to (3.1353514 1.8101892 2.4896688) with tilt (-1.1590855e-08 1.5869225e-05 5.2682458e-09) triclinic box = (-3.1353514 -1.8101892 -2.4896688) to (3.1353514 1.8101892 2.4896688) with tilt (-1.1593752e-08 1.5869225e-05 5.2682458e-09) triclinic box = (-3.1353514 -1.8101892 -2.4896688) to (3.1353514 1.8101892 2.4896688) with tilt (-1.1593752e-08 1.5873191e-05 5.2682458e-09) triclinic box = (-3.1353514 -1.8101892 -2.4896688) to (3.1353514 1.8101892 2.4896688) with tilt (-1.1593752e-08 1.5873191e-05 5.2695625e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31028173 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012459862 estimated relative force accuracy = 3.7522505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.017391794 -4.3247862 -26102.901 -26099.929 -9769.4655 -0.001659059 -0.42080341 -0.0027764516 -99.73194 -25761.561 -25758.627 -9641.7128 -0.0016373639 -0.41530067 -0.0027401447 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1361348 -1.8101892 -2.4896688) to (3.1361348 1.8101892 2.4896688) with tilt (-1.1593752e-08 1.5873191e-05 5.2695625e-09) triclinic box = (-3.1361348 -1.8106415 -2.4896688) to (3.1361348 1.8106415 2.4896688) with tilt (-1.1593752e-08 1.5873191e-05 5.2695625e-09) triclinic box = (-3.1361348 -1.8106415 -2.4902909) to (3.1361348 1.8106415 2.4902909) with tilt (-1.1593752e-08 1.5873191e-05 5.2695625e-09) triclinic box = (-3.1361348 -1.8106415 -2.4902909) to (3.1361348 1.8106415 2.4902909) with tilt (-1.1596649e-08 1.5873191e-05 5.2695625e-09) triclinic box = (-3.1361348 -1.8106415 -2.4902909) to (3.1361348 1.8106415 2.4902909) with tilt (-1.1596649e-08 1.5877158e-05 5.2695625e-09) triclinic box = (-3.1361348 -1.8106415 -2.4902909) to (3.1361348 1.8106415 2.4902909) with tilt (-1.1596649e-08 1.5877158e-05 5.2708792e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31026989 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001246457 estimated relative force accuracy = 3.7536682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.028434693 -4.3246666 -26859.371 -26856.4 -10905.407 -0.004001491 -0.41716939 1.8177015e-05 -99.729181 -26508.138 -26505.206 -10762.8 -0.0039491645 -0.41171418 1.7939319e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1369183 -1.8106415 -2.4902909) to (3.1369183 1.8106415 2.4902909) with tilt (-1.1596649e-08 1.5877158e-05 5.2708792e-09) triclinic box = (-3.1369183 -1.8110938 -2.4902909) to (3.1369183 1.8110938 2.4902909) with tilt (-1.1596649e-08 1.5877158e-05 5.2708792e-09) triclinic box = (-3.1369183 -1.8110938 -2.490913) to (3.1369183 1.8110938 2.490913) with tilt (-1.1596649e-08 1.5877158e-05 5.2708792e-09) triclinic box = (-3.1369183 -1.8110938 -2.490913) to (3.1369183 1.8110938 2.490913) with tilt (-1.1599546e-08 1.5877158e-05 5.2708792e-09) triclinic box = (-3.1369183 -1.8110938 -2.490913) to (3.1369183 1.8110938 2.490913) with tilt (-1.1599546e-08 1.5881124e-05 5.2708792e-09) triclinic box = (-3.1369183 -1.8110938 -2.490913) to (3.1369183 1.8110938 2.490913) with tilt (-1.1599546e-08 1.5881124e-05 5.272196e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31025805 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012469285 estimated relative force accuracy = 3.7550881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.03947869 -4.3245405 -27611.897 -27608.938 -12037.647 0.0083793305 -0.4271573 0.0071688631 -99.726273 -27250.824 -27247.903 -11880.234 0.0082697562 -0.42157148 0.0070751178 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1377017 -1.8110938 -2.490913) to (3.1377017 1.8110938 2.490913) with tilt (-1.1599546e-08 1.5881124e-05 5.272196e-09) triclinic box = (-3.1377017 -1.8115461 -2.490913) to (3.1377017 1.8115461 2.490913) with tilt (-1.1599546e-08 1.5881124e-05 5.272196e-09) triclinic box = (-3.1377017 -1.8115461 -2.4915351) to (3.1377017 1.8115461 2.4915351) with tilt (-1.1599546e-08 1.5881124e-05 5.272196e-09) triclinic box = (-3.1377017 -1.8115461 -2.4915351) to (3.1377017 1.8115461 2.4915351) with tilt (-1.1602443e-08 1.5881124e-05 5.272196e-09) triclinic box = (-3.1377017 -1.8115461 -2.4915351) to (3.1377017 1.8115461 2.4915351) with tilt (-1.1602443e-08 1.588509e-05 5.272196e-09) triclinic box = (-3.1377017 -1.8115461 -2.4915351) to (3.1377017 1.8115461 2.4915351) with tilt (-1.1602443e-08 1.588509e-05 5.2735127e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31024621 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012474006 estimated relative force accuracy = 3.75651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.050522515 -4.3244181 -28361.877 -28358.907 -13166.473 0.009695055 -0.43223022 0.0070988621 -99.723452 -27990.996 -27988.065 -12994.299 0.0095682754 -0.42657806 0.0070060322 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1384852 -1.8115461 -2.4915351) to (3.1384852 1.8115461 2.4915351) with tilt (-1.1602443e-08 1.588509e-05 5.2735127e-09) triclinic box = (-3.1384852 -1.8119984 -2.4915351) to (3.1384852 1.8119984 2.4915351) with tilt (-1.1602443e-08 1.588509e-05 5.2735127e-09) triclinic box = (-3.1384852 -1.8119984 -2.4921572) to (3.1384852 1.8119984 2.4921572) with tilt (-1.1602443e-08 1.588509e-05 5.2735127e-09) triclinic box = (-3.1384852 -1.8119984 -2.4921572) to (3.1384852 1.8119984 2.4921572) with tilt (-1.160534e-08 1.588509e-05 5.2735127e-09) triclinic box = (-3.1384852 -1.8119984 -2.4921572) to (3.1384852 1.8119984 2.4921572) with tilt (-1.160534e-08 1.5889057e-05 5.2735127e-09) triclinic box = (-3.1384852 -1.8119984 -2.4921572) to (3.1384852 1.8119984 2.4921572) with tilt (-1.160534e-08 1.5889057e-05 5.2748294e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31023437 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012478735 estimated relative force accuracy = 3.757934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.061564123 -4.3242841 -29106.691 -29103.718 -14292.026 -0.003137193 -0.4425634 -0.00019098698 -99.720361 -28726.071 -28723.136 -14105.133 -0.0030961688 -0.43677612 -0.00018848949 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1392686 -1.8119984 -2.4921572) to (3.1392686 1.8119984 2.4921572) with tilt (-1.160534e-08 1.5889057e-05 5.2748294e-09) triclinic box = (-3.1392686 -1.8124508 -2.4921572) to (3.1392686 1.8124508 2.4921572) with tilt (-1.160534e-08 1.5889057e-05 5.2748294e-09) triclinic box = (-3.1392686 -1.8124508 -2.4927793) to (3.1392686 1.8124508 2.4927793) with tilt (-1.160534e-08 1.5889057e-05 5.2748294e-09) triclinic box = (-3.1392686 -1.8124508 -2.4927793) to (3.1392686 1.8124508 2.4927793) with tilt (-1.1608237e-08 1.5889057e-05 5.2748294e-09) triclinic box = (-3.1392686 -1.8124508 -2.4927793) to (3.1392686 1.8124508 2.4927793) with tilt (-1.1608237e-08 1.5893023e-05 5.2748294e-09) triclinic box = (-3.1392686 -1.8124508 -2.4927793) to (3.1392686 1.8124508 2.4927793) with tilt (-1.1608237e-08 1.5893023e-05 5.2761462e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31022254 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012483471 estimated relative force accuracy = 3.7593601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.072605724 -4.3241459 -29847.668 -29844.66 -15413.482 0.00072428714 -0.44409284 0.0012735712 -99.717173 -29457.358 -29454.39 -15211.924 0.00071481583 -0.43828556 0.001256917 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.140052 -1.8124508 -2.4927793) to (3.140052 1.8124508 2.4927793) with tilt (-1.1608237e-08 1.5893023e-05 5.2761462e-09) triclinic box = (-3.140052 -1.8129031 -2.4927793) to (3.140052 1.8129031 2.4927793) with tilt (-1.1608237e-08 1.5893023e-05 5.2761462e-09) triclinic box = (-3.140052 -1.8129031 -2.4934014) to (3.140052 1.8129031 2.4934014) with tilt (-1.1608237e-08 1.5893023e-05 5.2761462e-09) triclinic box = (-3.140052 -1.8129031 -2.4934014) to (3.140052 1.8129031 2.4934014) with tilt (-1.1611134e-08 1.5893023e-05 5.2761462e-09) triclinic box = (-3.140052 -1.8129031 -2.4934014) to (3.140052 1.8129031 2.4934014) with tilt (-1.1611134e-08 1.5896989e-05 5.2761462e-09) triclinic box = (-3.140052 -1.8129031 -2.4934014) to (3.140052 1.8129031 2.4934014) with tilt (-1.1611134e-08 1.5896989e-05 5.2774629e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3102107 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012488213 estimated relative force accuracy = 3.7607883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.083647781 -4.324004 -30585.126 -30582.154 -16531.671 0.0058502499 -0.4571535 0.0081173461 -99.713903 -30185.173 -30182.24 -16315.491 0.0057737478 -0.45117543 0.0080111978 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1408355 -1.8129031 -2.4934014) to (3.1408355 1.8129031 2.4934014) with tilt (-1.1611134e-08 1.5896989e-05 5.2774629e-09) triclinic box = (-3.1408355 -1.8133554 -2.4934014) to (3.1408355 1.8133554 2.4934014) with tilt (-1.1611134e-08 1.5896989e-05 5.2774629e-09) triclinic box = (-3.1408355 -1.8133554 -2.4940235) to (3.1408355 1.8133554 2.4940235) with tilt (-1.1611134e-08 1.5896989e-05 5.2774629e-09) triclinic box = (-3.1408355 -1.8133554 -2.4940235) to (3.1408355 1.8133554 2.4940235) with tilt (-1.1614031e-08 1.5896989e-05 5.2774629e-09) triclinic box = (-3.1408355 -1.8133554 -2.4940235) to (3.1408355 1.8133554 2.4940235) with tilt (-1.1614031e-08 1.5900956e-05 5.2774629e-09) triclinic box = (-3.1408355 -1.8133554 -2.4940235) to (3.1408355 1.8133554 2.4940235) with tilt (-1.1614031e-08 1.5900956e-05 5.2787796e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31019887 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012492963 estimated relative force accuracy = 3.7622187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.094687702 -4.3238593 -31318.829 -31315.876 -17646.529 0.011964857 -0.45675649 -0.0013959171 -99.710566 -30909.281 -30906.366 -17415.77 0.011808395 -0.45078361 -0.001377663 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1416189 -1.8133554 -2.4940235) to (3.1416189 1.8133554 2.4940235) with tilt (-1.1614031e-08 1.5900956e-05 5.2787796e-09) triclinic box = (-3.1416189 -1.8138077 -2.4940235) to (3.1416189 1.8138077 2.4940235) with tilt (-1.1614031e-08 1.5900956e-05 5.2787796e-09) triclinic box = (-3.1416189 -1.8138077 -2.4946457) to (3.1416189 1.8138077 2.4946457) with tilt (-1.1614031e-08 1.5900956e-05 5.2787796e-09) triclinic box = (-3.1416189 -1.8138077 -2.4946457) to (3.1416189 1.8138077 2.4946457) with tilt (-1.1616928e-08 1.5900956e-05 5.2787796e-09) triclinic box = (-3.1416189 -1.8138077 -2.4946457) to (3.1416189 1.8138077 2.4946457) with tilt (-1.1616928e-08 1.5904922e-05 5.2787796e-09) triclinic box = (-3.1416189 -1.8138077 -2.4946457) to (3.1416189 1.8138077 2.4946457) with tilt (-1.1616928e-08 1.5904922e-05 5.2800964e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31018704 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012497719 estimated relative force accuracy = 3.7636511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.10572782 -4.3237076 -32048.135 -32045.162 -18757.884 0.0036553821 -0.4597375 0.0060370445 -99.707066 -31629.05 -31626.116 -18512.592 0.0036075816 -0.45372564 0.0059580997 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 520 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1424024 -1.8138077 -2.4946457) to (3.1424024 1.8138077 2.4946457) with tilt (-1.1616928e-08 1.5904922e-05 5.2800964e-09) triclinic box = (-3.1424024 -1.81426 -2.4946457) to (3.1424024 1.81426 2.4946457) with tilt (-1.1616928e-08 1.5904922e-05 5.2800964e-09) triclinic box = (-3.1424024 -1.81426 -2.4952678) to (3.1424024 1.81426 2.4952678) with tilt (-1.1616928e-08 1.5904922e-05 5.2800964e-09) triclinic box = (-3.1424024 -1.81426 -2.4952678) to (3.1424024 1.81426 2.4952678) with tilt (-1.1619825e-08 1.5904922e-05 5.2800964e-09) triclinic box = (-3.1424024 -1.81426 -2.4952678) to (3.1424024 1.81426 2.4952678) with tilt (-1.1619825e-08 1.5908888e-05 5.2800964e-09) triclinic box = (-3.1424024 -1.81426 -2.4952678) to (3.1424024 1.81426 2.4952678) with tilt (-1.1619825e-08 1.5908888e-05 5.2814131e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31017521 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012502483 estimated relative force accuracy = 3.7650856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.11676714 -4.3235533 -32773.552 -32770.565 -19865.639 -0.0029040581 -0.46036707 0.0091860782 -99.703509 -32344.981 -32342.033 -19605.861 -0.0028660825 -0.45434697 0.0090659543 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5080 ave 5080 max 5080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5080 Ave neighs/atom = 508 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1431858 -1.81426 -2.4952678) to (3.1431858 1.81426 2.4952678) with tilt (-1.1619825e-08 1.5908888e-05 5.2814131e-09) triclinic box = (-3.1431858 -1.8147124 -2.4952678) to (3.1431858 1.8147124 2.4952678) with tilt (-1.1619825e-08 1.5908888e-05 5.2814131e-09) triclinic box = (-3.1431858 -1.8147124 -2.4958899) to (3.1431858 1.8147124 2.4958899) with tilt (-1.1619825e-08 1.5908888e-05 5.2814131e-09) triclinic box = (-3.1431858 -1.8147124 -2.4958899) to (3.1431858 1.8147124 2.4958899) with tilt (-1.1622722e-08 1.5908888e-05 5.2814131e-09) triclinic box = (-3.1431858 -1.8147124 -2.4958899) to (3.1431858 1.8147124 2.4958899) with tilt (-1.1622722e-08 1.5912855e-05 5.2814131e-09) triclinic box = (-3.1431858 -1.8147124 -2.4958899) to (3.1431858 1.8147124 2.4958899) with tilt (-1.1622722e-08 1.5912855e-05 5.2827298e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31016338 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012507253 estimated relative force accuracy = 3.7665222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.12780767 -4.3233933 -33494.976 -33491.995 -20969.795 -0.0034958311 -0.46661578 -3.6298575e-05 -99.699819 -33056.971 -33054.029 -20695.578 -0.0034501171 -0.46051397 -3.5823909e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5080 ave 5080 max 5080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5080 Ave neighs/atom = 508 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1439693 -1.8147124 -2.4958899) to (3.1439693 1.8147124 2.4958899) with tilt (-1.1622722e-08 1.5912855e-05 5.2827298e-09) triclinic box = (-3.1439693 -1.8151647 -2.4958899) to (3.1439693 1.8151647 2.4958899) with tilt (-1.1622722e-08 1.5912855e-05 5.2827298e-09) triclinic box = (-3.1439693 -1.8151647 -2.496512) to (3.1439693 1.8151647 2.496512) with tilt (-1.1622722e-08 1.5912855e-05 5.2827298e-09) triclinic box = (-3.1439693 -1.8151647 -2.496512) to (3.1439693 1.8151647 2.496512) with tilt (-1.1625619e-08 1.5912855e-05 5.2827298e-09) triclinic box = (-3.1439693 -1.8151647 -2.496512) to (3.1439693 1.8151647 2.496512) with tilt (-1.1625619e-08 1.5916821e-05 5.2827298e-09) triclinic box = (-3.1439693 -1.8151647 -2.496512) to (3.1439693 1.8151647 2.496512) with tilt (-1.1625619e-08 1.5916821e-05 5.2840466e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31015155 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012512031 estimated relative force accuracy = 3.7679609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.138845 -4.3232279 -34212.795 -34209.847 -22070.758 0.0038265618 -0.46802352 0.0016654847 -99.696004 -33765.403 -33762.494 -21782.144 0.0037765228 -0.4619033 0.0016437056 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 505.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1447527 -1.8151647 -2.496512) to (3.1447527 1.8151647 2.496512) with tilt (-1.1625619e-08 1.5916821e-05 5.2840466e-09) triclinic box = (-3.1447527 -1.815617 -2.496512) to (3.1447527 1.815617 2.496512) with tilt (-1.1625619e-08 1.5916821e-05 5.2840466e-09) triclinic box = (-3.1447527 -1.815617 -2.4971341) to (3.1447527 1.815617 2.4971341) with tilt (-1.1625619e-08 1.5916821e-05 5.2840466e-09) triclinic box = (-3.1447527 -1.815617 -2.4971341) to (3.1447527 1.815617 2.4971341) with tilt (-1.1628516e-08 1.5916821e-05 5.2840466e-09) triclinic box = (-3.1447527 -1.815617 -2.4971341) to (3.1447527 1.815617 2.4971341) with tilt (-1.1628516e-08 1.5920787e-05 5.2840466e-09) triclinic box = (-3.1447527 -1.815617 -2.4971341) to (3.1447527 1.815617 2.4971341) with tilt (-1.1628516e-08 1.5920787e-05 5.2853633e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31013973 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012516815 estimated relative force accuracy = 3.7694018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.14988289 -4.3230598 -34927.086 -34924.132 -23168.351 0.012212654 -0.48144766 0.0060044404 -99.692128 -34470.354 -34467.439 -22865.385 0.012052952 -0.4751519 0.005925922 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 505.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1455362 -1.815617 -2.4971341) to (3.1455362 1.815617 2.4971341) with tilt (-1.1628516e-08 1.5920787e-05 5.2853633e-09) triclinic box = (-3.1455362 -1.8160693 -2.4971341) to (3.1455362 1.8160693 2.4971341) with tilt (-1.1628516e-08 1.5920787e-05 5.2853633e-09) triclinic box = (-3.1455362 -1.8160693 -2.4977562) to (3.1455362 1.8160693 2.4977562) with tilt (-1.1628516e-08 1.5920787e-05 5.2853633e-09) triclinic box = (-3.1455362 -1.8160693 -2.4977562) to (3.1455362 1.8160693 2.4977562) with tilt (-1.1631413e-08 1.5920787e-05 5.2853633e-09) triclinic box = (-3.1455362 -1.8160693 -2.4977562) to (3.1455362 1.8160693 2.4977562) with tilt (-1.1631413e-08 1.5924754e-05 5.2853633e-09) triclinic box = (-3.1455362 -1.8160693 -2.4977562) to (3.1455362 1.8160693 2.4977562) with tilt (-1.1631413e-08 1.5924754e-05 5.28668e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31012791 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012521607 estimated relative force accuracy = 3.7708447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.16092089 -4.3228842 -35636.622 -35633.695 -24261.936 0.0064696087 -0.48442706 -0.00012371911 -99.688078 -35170.611 -35167.723 -23944.669 0.0063850074 -0.47809234 -0.00012210127 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 505.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1463196 -1.8160693 -2.4977562) to (3.1463196 1.8160693 2.4977562) with tilt (-1.1631413e-08 1.5924754e-05 5.28668e-09) triclinic box = (-3.1463196 -1.8165217 -2.4977562) to (3.1463196 1.8165217 2.4977562) with tilt (-1.1631413e-08 1.5924754e-05 5.28668e-09) triclinic box = (-3.1463196 -1.8165217 -2.4983783) to (3.1463196 1.8165217 2.4983783) with tilt (-1.1631413e-08 1.5924754e-05 5.28668e-09) triclinic box = (-3.1463196 -1.8165217 -2.4983783) to (3.1463196 1.8165217 2.4983783) with tilt (-1.163431e-08 1.5924754e-05 5.28668e-09) triclinic box = (-3.1463196 -1.8165217 -2.4983783) to (3.1463196 1.8165217 2.4983783) with tilt (-1.163431e-08 1.592872e-05 5.28668e-09) triclinic box = (-3.1463196 -1.8165217 -2.4983783) to (3.1463196 1.8165217 2.4983783) with tilt (-1.163431e-08 1.592872e-05 5.2879968e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31011609 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012526405 estimated relative force accuracy = 3.7722897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.17195749 -4.3227075 -36342.991 -36340.005 -25352.921 0.0043837854 -0.49544297 0.012191359 -99.684005 -35867.743 -35864.797 -25021.387 0.0043264598 -0.48896419 0.012031936 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 505.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1471031 -1.8165217 -2.4983783) to (3.1471031 1.8165217 2.4983783) with tilt (-1.163431e-08 1.592872e-05 5.2879968e-09) triclinic box = (-3.1471031 -1.816974 -2.4983783) to (3.1471031 1.816974 2.4983783) with tilt (-1.163431e-08 1.592872e-05 5.2879968e-09) triclinic box = (-3.1471031 -1.816974 -2.4990004) to (3.1471031 1.816974 2.4990004) with tilt (-1.163431e-08 1.592872e-05 5.2879968e-09) triclinic box = (-3.1471031 -1.816974 -2.4990004) to (3.1471031 1.816974 2.4990004) with tilt (-1.1637207e-08 1.592872e-05 5.2879968e-09) triclinic box = (-3.1471031 -1.816974 -2.4990004) to (3.1471031 1.816974 2.4990004) with tilt (-1.1637207e-08 1.5932686e-05 5.2879968e-09) triclinic box = (-3.1471031 -1.816974 -2.4990004) to (3.1471031 1.816974 2.4990004) with tilt (-1.1637207e-08 1.5932686e-05 5.2893135e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31010427 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001253121 estimated relative force accuracy = 3.7737368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.18299333 -4.3225242 -37045.881 -37042.939 -26440.39 0.0034626923 -0.51289524 -0.0047289613 -99.679777 -36561.442 -36558.539 -26094.636 0.0034174116 -0.50618824 -0.004667122 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5056 Ave neighs/atom = 505.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1478865 -1.816974 -2.4990004) to (3.1478865 1.816974 2.4990004) with tilt (-1.1637207e-08 1.5932686e-05 5.2893135e-09) triclinic box = (-3.1478865 -1.8174263 -2.4990004) to (3.1478865 1.8174263 2.4990004) with tilt (-1.1637207e-08 1.5932686e-05 5.2893135e-09) triclinic box = (-3.1478865 -1.8174263 -2.4996225) to (3.1478865 1.8174263 2.4996225) with tilt (-1.1637207e-08 1.5932686e-05 5.2893135e-09) triclinic box = (-3.1478865 -1.8174263 -2.4996225) to (3.1478865 1.8174263 2.4996225) with tilt (-1.1640104e-08 1.5932686e-05 5.2893135e-09) triclinic box = (-3.1478865 -1.8174263 -2.4996225) to (3.1478865 1.8174263 2.4996225) with tilt (-1.1640104e-08 1.5936652e-05 5.2893135e-09) triclinic box = (-3.1478865 -1.8174263 -2.4996225) to (3.1478865 1.8174263 2.4996225) with tilt (-1.1640104e-08 1.5936652e-05 5.2906302e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31009245 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012536023 estimated relative force accuracy = 3.775186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.19402937 -4.3223377 -37744.636 -37741.698 -27523.821 0.0031613898 -0.50653134 0.003434604 -99.675476 -37251.06 -37248.16 -27163.9 0.0031200492 -0.49990757 0.0033896906 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5020 ave 5020 max 5020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5020 Ave neighs/atom = 502 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.14867 -1.8174263 -2.4996225) to (3.14867 1.8174263 2.4996225) with tilt (-1.1640104e-08 1.5936652e-05 5.2906302e-09) triclinic box = (-3.14867 -1.8178786 -2.4996225) to (3.14867 1.8178786 2.4996225) with tilt (-1.1640104e-08 1.5936652e-05 5.2906302e-09) triclinic box = (-3.14867 -1.8178786 -2.5002446) to (3.14867 1.8178786 2.5002446) with tilt (-1.1640104e-08 1.5936652e-05 5.2906302e-09) triclinic box = (-3.14867 -1.8178786 -2.5002446) to (3.14867 1.8178786 2.5002446) with tilt (-1.1643001e-08 1.5936652e-05 5.2906302e-09) triclinic box = (-3.14867 -1.8178786 -2.5002446) to (3.14867 1.8178786 2.5002446) with tilt (-1.1643001e-08 1.5940619e-05 5.2906302e-09) triclinic box = (-3.14867 -1.8178786 -2.5002446) to (3.14867 1.8178786 2.5002446) with tilt (-1.1643001e-08 1.5940619e-05 5.291947e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31008063 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012540842 estimated relative force accuracy = 3.7766373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.20506542 -4.3221472 -38439.524 -38436.606 -28604.618 0.0014695866 -0.49831788 0.0066213709 -99.671082 -37936.86 -37933.981 -28230.563 0.0014503692 -0.49180151 0.006534785 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5020 ave 5020 max 5020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5020 Ave neighs/atom = 502 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1494534 -1.8178786 -2.5002446) to (3.1494534 1.8178786 2.5002446) with tilt (-1.1643001e-08 1.5940619e-05 5.291947e-09) triclinic box = (-3.1494534 -1.8183309 -2.5002446) to (3.1494534 1.8183309 2.5002446) with tilt (-1.1643001e-08 1.5940619e-05 5.291947e-09) triclinic box = (-3.1494534 -1.8183309 -2.5008667) to (3.1494534 1.8183309 2.5008667) with tilt (-1.1643001e-08 1.5940619e-05 5.291947e-09) triclinic box = (-3.1494534 -1.8183309 -2.5008667) to (3.1494534 1.8183309 2.5008667) with tilt (-1.1645898e-08 1.5940619e-05 5.291947e-09) triclinic box = (-3.1494534 -1.8183309 -2.5008667) to (3.1494534 1.8183309 2.5008667) with tilt (-1.1645898e-08 1.5944585e-05 5.291947e-09) triclinic box = (-3.1494534 -1.8183309 -2.5008667) to (3.1494534 1.8183309 2.5008667) with tilt (-1.1645898e-08 1.5944585e-05 5.2932637e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31006882 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012545668 estimated relative force accuracy = 3.7780907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 132 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.21609927 -4.3219067 -39118.439 -39115.476 -29676.879 0.00029926237 -0.51293223 -0.0025484143 -99.665538 -38606.898 -38603.973 -29288.803 0.00029534899 -0.50622475 -0.0025150894 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5020 ave 5020 max 5020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5020 Ave neighs/atom = 502 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 206.56094242739646916 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-3.1181156 -1.8183309 -2.5008667) to (3.1181156 1.8183309 2.5008667) with tilt (-1.1645898e-08 1.5944585e-05 5.2932637e-09) triclinic box = (-3.1181156 -1.8002381 -2.5008667) to (3.1181156 1.8002381 2.5008667) with tilt (-1.1645898e-08 1.5944585e-05 5.2932637e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1645898e-08 1.5944585e-05 5.2932637e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5944585e-05 5.2932637e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5785933e-05 5.2932637e-09) triclinic box = (-3.1181156 -1.8002381 -2.4759825) to (3.1181156 1.8002381 2.4759825) with tilt (-1.1530019e-08 1.5785933e-05 5.2405944e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31054267 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012358067 estimated relative force accuracy = 3.7215952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 132 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0 -4.3261546 -8393.1233 -8390.0541 16155.284 0.0091094588 -0.28819545 0.0064797427 -99.763495 -8283.3686 -8280.3396 15944.025 0.0089903369 -0.28442679 0.0063950088 194 0 -4.3267072 -543.41984 -542.62324 4350.5554 -0.010087551 -0.51295096 0.0016219076 -99.776238 -536.31368 -535.5275 4293.6643 -0.0099556389 -0.50624324 0.0016006984 Loop time of 0.0438443 on 1 procs for 62 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.7634953157229 -99.7762380014763 -99.7762380014763 Force two-norm initial, final = 27.492342 1.5580861 Force max component initial, final = 19.877633 0.95588304 Final line search alpha, max atom move = 5.1081694e-08 4.8828125e-08 Iterations, force evaluations = 62 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0090486 | 0.0090486 | 0.0090486 | 0.0 | 20.64 Bond | 2.7848e-05 | 2.7848e-05 | 2.7848e-05 | 0.0 | 0.06 Kspace | 0.011578 | 0.011578 | 0.011578 | 0.0 | 26.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001022 | 0.001022 | 0.001022 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8018e-05 | 1.8018e-05 | 1.8018e-05 | 0.0 | 0.04 Other | | 0.02215 | | | 50.52 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5264 Ave neighs/atom = 526.4 Ave special neighs/atom = 0.8 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) = 0.31058552 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012346614 estimated relative force accuracy = 3.7181462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 194 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 194 0.19194707 -4.3267072 -543.42954 -542.63468 602.86573 -0.010044478 -0.42659541 -0.0017574428 -99.776238 -536.32326 -535.53879 594.98222 -0.0099131286 -0.42101693 -0.0017344612 235 0.0030780699 -4.3272155 -8431.541 -8430.5699 -9101.5991 0.00075917648 -0.28611051 -0.002722105 -99.787961 -8321.284 -8320.3256 -8982.5799 0.00074924893 -0.28236911 -0.0026865088 Loop time of 0.00993176 on 1 procs for 41 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.7762381335238 -99.787850618006 -99.7879612103527 Force two-norm initial, final = 8.8546972 0.15436637 Force max component initial, final = 4.4264047 0.070981978 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039417 | 0.0039417 | 0.0039417 | 0.0 | 39.69 Bond | 1.1888e-05 | 1.1888e-05 | 1.1888e-05 | 0.0 | 0.12 Kspace | 0.0054015 | 0.0054015 | 0.0054015 | 0.0 | 54.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048482 | 0.00048482 | 0.00048482 | 0.0 | 4.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.187e-05 | | | 0.93 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5272 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 527.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-3.0881308 -1.7918901 -2.4903828) to (3.0881308 1.7918901 2.4903828) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.0881308 -1.7829307 -2.4903828) to (3.0881308 1.7829307 2.4903828) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.0881308 -1.7829307 -2.4779309) to (3.0881308 1.7829307 2.4779309) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.0881308 -1.7829307 -2.4779309) to (3.0881308 1.7829307 2.4779309) with tilt (-1.6084356e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.0881308 -1.7829307 -2.4779309) to (3.0881308 1.7829307 2.4779309) with tilt (-1.6084356e-08 1.0453681e-05 1.8048192e-09) triclinic box = (-3.0881308 -1.7829307 -2.4779309) to (3.0881308 1.7829307 2.4779309) with tilt (-1.6084356e-08 1.0453681e-05 1.7957951e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082214 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258013 estimated relative force accuracy = 3.6914641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.22466409 -4.327119 9140.8636 9141.8573 16033.742 0.0082329482 -0.24059255 0.005641313 -99.785735 9021.331 9022.3117 15824.073 0.0081252881 -0.23744639 0.0055675431 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0889067 -1.7829307 -2.4779309) to (3.0889067 1.7829307 2.4779309) with tilt (-1.6084356e-08 1.0453681e-05 1.7957951e-09) triclinic box = (-3.0889067 -1.7833786 -2.4779309) to (3.0889067 1.7833786 2.4779309) with tilt (-1.6084356e-08 1.0453681e-05 1.7957951e-09) triclinic box = (-3.0889067 -1.7833786 -2.4785535) to (3.0889067 1.7833786 2.4785535) with tilt (-1.6084356e-08 1.0453681e-05 1.7957951e-09) triclinic box = (-3.0889067 -1.7833786 -2.4785535) to (3.0889067 1.7833786 2.4785535) with tilt (-1.6088397e-08 1.0453681e-05 1.7957951e-09) triclinic box = (-3.0889067 -1.7833786 -2.4785535) to (3.0889067 1.7833786 2.4785535) with tilt (-1.6088397e-08 1.0456307e-05 1.7957951e-09) triclinic box = (-3.0889067 -1.7833786 -2.4785535) to (3.0889067 1.7833786 2.4785535) with tilt (-1.6088397e-08 1.0456307e-05 1.7962463e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108103 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262376 estimated relative force accuracy = 3.6927782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.21357872 -4.3271659 8221.5345 8222.5019 14739.898 0.0041554288 -0.25327553 -0.00079303055 -99.786817 8114.0237 8114.9784 14547.148 0.0041010893 -0.24996352 -0.00078266031 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0896827 -1.7833786 -2.4785535) to (3.0896827 1.7833786 2.4785535) with tilt (-1.6088397e-08 1.0456307e-05 1.7962463e-09) triclinic box = (-3.0896827 -1.7838266 -2.4785535) to (3.0896827 1.7838266 2.4785535) with tilt (-1.6088397e-08 1.0456307e-05 1.7962463e-09) triclinic box = (-3.0896827 -1.7838266 -2.4791761) to (3.0896827 1.7838266 2.4791761) with tilt (-1.6088397e-08 1.0456307e-05 1.7962463e-09) triclinic box = (-3.0896827 -1.7838266 -2.4791761) to (3.0896827 1.7838266 2.4791761) with tilt (-1.6092439e-08 1.0456307e-05 1.7962463e-09) triclinic box = (-3.0896827 -1.7838266 -2.4791761) to (3.0896827 1.7838266 2.4791761) with tilt (-1.6092439e-08 1.0458934e-05 1.7962463e-09) triclinic box = (-3.0896827 -1.7838266 -2.4791761) to (3.0896827 1.7838266 2.4791761) with tilt (-1.6092439e-08 1.0458934e-05 1.7966975e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079845 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266747 estimated relative force accuracy = 3.6940943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.20249554 -4.3272161 7303.4026 7304.3665 13447.002 0.0048714003 -0.26278779 -0.0021465192 -99.787974 7207.8979 7208.8493 13271.159 0.0048076983 -0.25935139 -0.0021184498 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0904586 -1.7838266 -2.4791761) to (3.0904586 1.7838266 2.4791761) with tilt (-1.6092439e-08 1.0458934e-05 1.7966975e-09) triclinic box = (-3.0904586 -1.7842746 -2.4791761) to (3.0904586 1.7842746 2.4791761) with tilt (-1.6092439e-08 1.0458934e-05 1.7966975e-09) triclinic box = (-3.0904586 -1.7842746 -2.4797987) to (3.0904586 1.7842746 2.4797987) with tilt (-1.6092439e-08 1.0458934e-05 1.7966975e-09) triclinic box = (-3.0904586 -1.7842746 -2.4797987) to (3.0904586 1.7842746 2.4797987) with tilt (-1.609648e-08 1.0458934e-05 1.7966975e-09) triclinic box = (-3.0904586 -1.7842746 -2.4797987) to (3.0904586 1.7842746 2.4797987) with tilt (-1.609648e-08 1.046156e-05 1.7966975e-09) triclinic box = (-3.0904586 -1.7842746 -2.4797987) to (3.0904586 1.7842746 2.4797987) with tilt (-1.609648e-08 1.046156e-05 1.7971487e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078661 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271124 estimated relative force accuracy = 3.6954126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.19141193 -4.3272598 6390.3457 6391.3402 12159.458 -0.0058815095 -0.25139752 0.00016257305 -99.788983 6306.7808 6307.7623 12000.452 -0.0058045986 -0.24811006 0.00016044713 Loop time of 4.8e-07 on 1 procs for 0 steps with 10 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 | | 4.8e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0912345 -1.7842746 -2.4797987) to (3.0912345 1.7842746 2.4797987) with tilt (-1.609648e-08 1.046156e-05 1.7971487e-09) triclinic box = (-3.0912345 -1.7847226 -2.4797987) to (3.0912345 1.7847226 2.4797987) with tilt (-1.609648e-08 1.046156e-05 1.7971487e-09) triclinic box = (-3.0912345 -1.7847226 -2.4804213) to (3.0912345 1.7847226 2.4804213) with tilt (-1.609648e-08 1.046156e-05 1.7971487e-09) triclinic box = (-3.0912345 -1.7847226 -2.4804213) to (3.0912345 1.7847226 2.4804213) with tilt (-1.6100521e-08 1.046156e-05 1.7971487e-09) triclinic box = (-3.0912345 -1.7847226 -2.4804213) to (3.0912345 1.7847226 2.4804213) with tilt (-1.6100521e-08 1.0464187e-05 1.7971487e-09) triclinic box = (-3.0912345 -1.7847226 -2.4804213) to (3.0912345 1.7847226 2.4804213) with tilt (-1.6100521e-08 1.0464187e-05 1.7975999e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077477 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275509 estimated relative force accuracy = 3.696733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.18032717 -4.3272995 5481.8417 5482.8357 10875.633 0.0031483734 -0.25835451 -0.00032961788 -99.789897 5410.1571 5411.1381 10733.415 0.0031072029 -0.25497608 -0.00032530755 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0920104 -1.7847226 -2.4804213) to (3.0920104 1.7847226 2.4804213) with tilt (-1.6100521e-08 1.0464187e-05 1.7975999e-09) triclinic box = (-3.0920104 -1.7851705 -2.4804213) to (3.0920104 1.7851705 2.4804213) with tilt (-1.6100521e-08 1.0464187e-05 1.7975999e-09) triclinic box = (-3.0920104 -1.7851705 -2.4810439) to (3.0920104 1.7851705 2.4810439) with tilt (-1.6100521e-08 1.0464187e-05 1.7975999e-09) triclinic box = (-3.0920104 -1.7851705 -2.4810439) to (3.0920104 1.7851705 2.4810439) with tilt (-1.6104563e-08 1.0464187e-05 1.7975999e-09) triclinic box = (-3.0920104 -1.7851705 -2.4810439) to (3.0920104 1.7851705 2.4810439) with tilt (-1.6104563e-08 1.0466814e-05 1.7975999e-09) triclinic box = (-3.0920104 -1.7851705 -2.4810439) to (3.0920104 1.7851705 2.4810439) with tilt (-1.6104563e-08 1.0466814e-05 1.7980511e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076293 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000122799 estimated relative force accuracy = 3.6980555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.16924547 -4.3273346 4577.4722 4578.4544 9595.646 0.0022432831 -0.25438604 -0.0023259754 -99.790707 4517.6138 4518.5832 9470.1663 0.0022139482 -0.2510595 -0.0022955593 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0927863 -1.7851705 -2.4810439) to (3.0927863 1.7851705 2.4810439) with tilt (-1.6104563e-08 1.0466814e-05 1.7980511e-09) triclinic box = (-3.0927863 -1.7856185 -2.4810439) to (3.0927863 1.7856185 2.4810439) with tilt (-1.6104563e-08 1.0466814e-05 1.7980511e-09) triclinic box = (-3.0927863 -1.7856185 -2.4816665) to (3.0927863 1.7856185 2.4816665) with tilt (-1.6104563e-08 1.0466814e-05 1.7980511e-09) triclinic box = (-3.0927863 -1.7856185 -2.4816665) to (3.0927863 1.7856185 2.4816665) with tilt (-1.6108604e-08 1.0466814e-05 1.7980511e-09) triclinic box = (-3.0927863 -1.7856185 -2.4816665) to (3.0927863 1.7856185 2.4816665) with tilt (-1.6108604e-08 1.046944e-05 1.7980511e-09) triclinic box = (-3.0927863 -1.7856185 -2.4816665) to (3.0927863 1.7856185 2.4816665) with tilt (-1.6108604e-08 1.046944e-05 1.7985024e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075109 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284299 estimated relative force accuracy = 3.6993801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.15816405 -4.3273625 3678.5443 3679.5435 8320.2675 0.0085687474 -0.26202749 0.0027027124 -99.79135 3630.441 3631.4271 8211.4655 0.0084566962 -0.25860103 0.0026673697 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0935622 -1.7856185 -2.4816665) to (3.0935622 1.7856185 2.4816665) with tilt (-1.6108604e-08 1.046944e-05 1.7985024e-09) triclinic box = (-3.0935622 -1.7860665 -2.4816665) to (3.0935622 1.7860665 2.4816665) with tilt (-1.6108604e-08 1.046944e-05 1.7985024e-09) triclinic box = (-3.0935622 -1.7860665 -2.4822891) to (3.0935622 1.7860665 2.4822891) with tilt (-1.6108604e-08 1.046944e-05 1.7985024e-09) triclinic box = (-3.0935622 -1.7860665 -2.4822891) to (3.0935622 1.7860665 2.4822891) with tilt (-1.6112645e-08 1.046944e-05 1.7985024e-09) triclinic box = (-3.0935622 -1.7860665 -2.4822891) to (3.0935622 1.7860665 2.4822891) with tilt (-1.6112645e-08 1.0472067e-05 1.7985024e-09) triclinic box = (-3.0935622 -1.7860665 -2.4822891) to (3.0935622 1.7860665 2.4822891) with tilt (-1.6112645e-08 1.0472067e-05 1.7989536e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073925 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012288704 estimated relative force accuracy = 3.7007068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.14708236 -4.3273762 2786.5247 2787.511 7054.5603 0.010433573 -0.27038242 0.0036310109 -99.791666 2750.086 2751.0595 6962.3097 0.010297136 -0.2668467 0.0035835291 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0943381 -1.7860665 -2.4822891) to (3.0943381 1.7860665 2.4822891) with tilt (-1.6112645e-08 1.0472067e-05 1.7989536e-09) triclinic box = (-3.0943381 -1.7865144 -2.4822891) to (3.0943381 1.7865144 2.4822891) with tilt (-1.6112645e-08 1.0472067e-05 1.7989536e-09) triclinic box = (-3.0943381 -1.7865144 -2.4829117) to (3.0943381 1.7865144 2.4829117) with tilt (-1.6112645e-08 1.0472067e-05 1.7989536e-09) triclinic box = (-3.0943381 -1.7865144 -2.4829117) to (3.0943381 1.7865144 2.4829117) with tilt (-1.6116686e-08 1.0472067e-05 1.7989536e-09) triclinic box = (-3.0943381 -1.7865144 -2.4829117) to (3.0943381 1.7865144 2.4829117) with tilt (-1.6116686e-08 1.0474693e-05 1.7989536e-09) triclinic box = (-3.0943381 -1.7865144 -2.4829117) to (3.0943381 1.7865144 2.4829117) with tilt (-1.6116686e-08 1.0474693e-05 1.7994048e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072742 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293117 estimated relative force accuracy = 3.7020356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.1360006 -4.3273946 1896.2105 1897.171 5787.514 -0.0041803306 -0.27127591 0.0029692685 -99.792091 1871.4143 1872.3622 5711.8322 -0.0041256655 -0.26772851 0.0029304402 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.095114 -1.7865144 -2.4829117) to (3.095114 1.7865144 2.4829117) with tilt (-1.6116686e-08 1.0474693e-05 1.7994048e-09) triclinic box = (-3.095114 -1.7869624 -2.4829117) to (3.095114 1.7869624 2.4829117) with tilt (-1.6116686e-08 1.0474693e-05 1.7994048e-09) triclinic box = (-3.095114 -1.7869624 -2.4835343) to (3.095114 1.7869624 2.4835343) with tilt (-1.6116686e-08 1.0474693e-05 1.7994048e-09) triclinic box = (-3.095114 -1.7869624 -2.4835343) to (3.095114 1.7869624 2.4835343) with tilt (-1.6120728e-08 1.0474693e-05 1.7994048e-09) triclinic box = (-3.095114 -1.7869624 -2.4835343) to (3.095114 1.7869624 2.4835343) with tilt (-1.6120728e-08 1.047732e-05 1.7994048e-09) triclinic box = (-3.095114 -1.7869624 -2.4835343) to (3.095114 1.7869624 2.4835343) with tilt (-1.6120728e-08 1.047732e-05 1.799856e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071558 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012297536 estimated relative force accuracy = 3.7033666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.12492136 -4.3274074 1010.9359 1011.9329 4524.0486 0.0087086457 -0.26301775 -0.00088519134 -99.792387 997.71616 998.70014 4464.8888 0.0085947651 -0.25957834 -0.00087361593 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.09589 -1.7869624 -2.4835343) to (3.09589 1.7869624 2.4835343) with tilt (-1.6120728e-08 1.047732e-05 1.799856e-09) triclinic box = (-3.09589 -1.7874104 -2.4835343) to (3.09589 1.7874104 2.4835343) with tilt (-1.6120728e-08 1.047732e-05 1.799856e-09) triclinic box = (-3.09589 -1.7874104 -2.4841569) to (3.09589 1.7874104 2.4841569) with tilt (-1.6120728e-08 1.047732e-05 1.799856e-09) triclinic box = (-3.09589 -1.7874104 -2.4841569) to (3.09589 1.7874104 2.4841569) with tilt (-1.6124769e-08 1.047732e-05 1.799856e-09) triclinic box = (-3.09589 -1.7874104 -2.4841569) to (3.09589 1.7874104 2.4841569) with tilt (-1.6124769e-08 1.0479946e-05 1.799856e-09) triclinic box = (-3.09589 -1.7874104 -2.4841569) to (3.09589 1.7874104 2.4841569) with tilt (-1.6124769e-08 1.0479946e-05 1.8003072e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070375 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012301963 estimated relative force accuracy = 3.7046996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.11384249 -4.327417 130.03699 131.03592 3265.1643 0.0073430047 -0.26188189 -0.0025755406 -99.792608 128.33653 129.3224 3222.4667 0.0072469822 -0.25845733 -0.002541861 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0966659 -1.7874104 -2.4841569) to (3.0966659 1.7874104 2.4841569) with tilt (-1.6124769e-08 1.0479946e-05 1.8003072e-09) triclinic box = (-3.0966659 -1.7878584 -2.4841569) to (3.0966659 1.7878584 2.4841569) with tilt (-1.6124769e-08 1.0479946e-05 1.8003072e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.6124769e-08 1.0479946e-05 1.8003072e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0479946e-05 1.8003072e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0482573e-05 1.8003072e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0482573e-05 1.8007584e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069192 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306397 estimated relative force accuracy = 3.7060348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.10276177 -4.3274156 -745.83851 -744.87302 2010.9195 -0.00096777984 -0.28711512 -0.00094763519 -99.792575 -736.08538 -735.13252 1984.6232 -0.00095512444 -0.28336059 -0.00093524322 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0974418 -1.7878584 -2.4847795) to (3.0974418 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0482573e-05 1.8007584e-09) triclinic box = (-3.0974418 -1.7883063 -2.4847795) to (3.0974418 1.7883063 2.4847795) with tilt (-1.612881e-08 1.0482573e-05 1.8007584e-09) triclinic box = (-3.0974418 -1.7883063 -2.4854021) to (3.0974418 1.7883063 2.4854021) with tilt (-1.612881e-08 1.0482573e-05 1.8007584e-09) triclinic box = (-3.0974418 -1.7883063 -2.4854021) to (3.0974418 1.7883063 2.4854021) with tilt (-1.6132852e-08 1.0482573e-05 1.8007584e-09) triclinic box = (-3.0974418 -1.7883063 -2.4854021) to (3.0974418 1.7883063 2.4854021) with tilt (-1.6132852e-08 1.0485199e-05 1.8007584e-09) triclinic box = (-3.0974418 -1.7883063 -2.4854021) to (3.0974418 1.7883063 2.4854021) with tilt (-1.6132852e-08 1.0485199e-05 1.8012096e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068009 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012310837 estimated relative force accuracy = 3.7073721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.091683966 -4.3274181 -1618.1477 -1617.1842 759.05441 0.0062755796 -0.28118536 -0.00014652999 -99.792633 -1596.9876 -1596.0367 749.12846 0.0061935155 -0.27750837 -0.00014461385 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0982177 -1.7883063 -2.4854021) to (3.0982177 1.7883063 2.4854021) with tilt (-1.6132852e-08 1.0485199e-05 1.8012096e-09) triclinic box = (-3.0982177 -1.7887543 -2.4854021) to (3.0982177 1.7887543 2.4854021) with tilt (-1.6132852e-08 1.0485199e-05 1.8012096e-09) triclinic box = (-3.0982177 -1.7887543 -2.4860247) to (3.0982177 1.7887543 2.4860247) with tilt (-1.6132852e-08 1.0485199e-05 1.8012096e-09) triclinic box = (-3.0982177 -1.7887543 -2.4860247) to (3.0982177 1.7887543 2.4860247) with tilt (-1.6136893e-08 1.0485199e-05 1.8012096e-09) triclinic box = (-3.0982177 -1.7887543 -2.4860247) to (3.0982177 1.7887543 2.4860247) with tilt (-1.6136893e-08 1.0487826e-05 1.8012096e-09) triclinic box = (-3.0982177 -1.7887543 -2.4860247) to (3.0982177 1.7887543 2.4860247) with tilt (-1.6136893e-08 1.0487826e-05 1.8016608e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31066826 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012315285 estimated relative force accuracy = 3.7087115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.08060625 -4.327409 -2485.194 -2484.1959 -486.94428 0.0041263637 -0.2723084 -0.0021498262 -99.792423 -2452.6958 -2451.7107 -480.57664 0.0040724043 -0.2687475 -0.0021217135 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0989936 -1.7887543 -2.4860247) to (3.0989936 1.7887543 2.4860247) with tilt (-1.6136893e-08 1.0487826e-05 1.8016608e-09) triclinic box = (-3.0989936 -1.7892023 -2.4860247) to (3.0989936 1.7892023 2.4860247) with tilt (-1.6136893e-08 1.0487826e-05 1.8016608e-09) triclinic box = (-3.0989936 -1.7892023 -2.4866472) to (3.0989936 1.7892023 2.4866472) with tilt (-1.6136893e-08 1.0487826e-05 1.8016608e-09) triclinic box = (-3.0989936 -1.7892023 -2.4866472) to (3.0989936 1.7892023 2.4866472) with tilt (-1.6140934e-08 1.0487826e-05 1.8016608e-09) triclinic box = (-3.0989936 -1.7892023 -2.4866472) to (3.0989936 1.7892023 2.4866472) with tilt (-1.6140934e-08 1.0490453e-05 1.8016608e-09) triclinic box = (-3.0989936 -1.7892023 -2.4866472) to (3.0989936 1.7892023 2.4866472) with tilt (-1.6140934e-08 1.0490453e-05 1.802112e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065644 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001231974 estimated relative force accuracy = 3.710053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.06952913 -4.3273936 -3347.6651 -3346.6645 -1729.3244 0.013664395 -0.26992231 -4.8834007e-05 -99.792068 -3303.8886 -3302.901 -1706.7105 0.01348571 -0.26639261 -4.8195417e-05 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0997695 -1.7892023 -2.4866472) to (3.0997695 1.7892023 2.4866472) with tilt (-1.6140934e-08 1.0490453e-05 1.802112e-09) triclinic box = (-3.0997695 -1.7896503 -2.4866472) to (3.0997695 1.7896503 2.4866472) with tilt (-1.6140934e-08 1.0490453e-05 1.802112e-09) triclinic box = (-3.0997695 -1.7896503 -2.4872698) to (3.0997695 1.7896503 2.4872698) with tilt (-1.6140934e-08 1.0490453e-05 1.802112e-09) triclinic box = (-3.0997695 -1.7896503 -2.4872698) to (3.0997695 1.7896503 2.4872698) with tilt (-1.6144976e-08 1.0490453e-05 1.802112e-09) triclinic box = (-3.0997695 -1.7896503 -2.4872698) to (3.0997695 1.7896503 2.4872698) with tilt (-1.6144976e-08 1.0493079e-05 1.802112e-09) triclinic box = (-3.0997695 -1.7896503 -2.4872698) to (3.0997695 1.7896503 2.4872698) with tilt (-1.6144976e-08 1.0493079e-05 1.8025632e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064461 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012324201 estimated relative force accuracy = 3.7113966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.058451876 -4.3273813 -4206.5955 -4205.6008 -2968.5425 -0.002471759 -0.28194723 -0.0026643124 -99.791784 -4151.587 -4150.6053 -2929.7236 -0.0024394364 -0.27826028 -0.0026294719 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1005454 -1.7896503 -2.4872698) to (3.1005454 1.7896503 2.4872698) with tilt (-1.6144976e-08 1.0493079e-05 1.8025632e-09) triclinic box = (-3.1005454 -1.7900982 -2.4872698) to (3.1005454 1.7900982 2.4872698) with tilt (-1.6144976e-08 1.0493079e-05 1.8025632e-09) triclinic box = (-3.1005454 -1.7900982 -2.4878924) to (3.1005454 1.7900982 2.4878924) with tilt (-1.6144976e-08 1.0493079e-05 1.8025632e-09) triclinic box = (-3.1005454 -1.7900982 -2.4878924) to (3.1005454 1.7900982 2.4878924) with tilt (-1.6149017e-08 1.0493079e-05 1.8025632e-09) triclinic box = (-3.1005454 -1.7900982 -2.4878924) to (3.1005454 1.7900982 2.4878924) with tilt (-1.6149017e-08 1.0495706e-05 1.8025632e-09) triclinic box = (-3.1005454 -1.7900982 -2.4878924) to (3.1005454 1.7900982 2.4878924) with tilt (-1.6149017e-08 1.0495706e-05 1.8030144e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063279 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001232867 estimated relative force accuracy = 3.7127423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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) 235 0.047375418 -4.3273548 -5060.0595 -5059.053 -4202.8916 0.00012208834 -0.28899248 -0.0020454769 -99.791172 -4993.8905 -4992.8971 -4147.9315 0.00012049182 -0.2852134 -0.0020187288 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1013213 -1.7900982 -2.4878924) to (3.1013213 1.7900982 2.4878924) with tilt (-1.6149017e-08 1.0495706e-05 1.8030144e-09) triclinic box = (-3.1013213 -1.7905462 -2.4878924) to (3.1013213 1.7905462 2.4878924) with tilt (-1.6149017e-08 1.0495706e-05 1.8030144e-09) triclinic box = (-3.1013213 -1.7905462 -2.488515) to (3.1013213 1.7905462 2.488515) with tilt (-1.6149017e-08 1.0495706e-05 1.8030144e-09) triclinic box = (-3.1013213 -1.7905462 -2.488515) to (3.1013213 1.7905462 2.488515) with tilt (-1.6153058e-08 1.0495706e-05 1.8030144e-09) triclinic box = (-3.1013213 -1.7905462 -2.488515) to (3.1013213 1.7905462 2.488515) with tilt (-1.6153058e-08 1.0498332e-05 1.8030144e-09) triclinic box = (-3.1013213 -1.7905462 -2.488515) to (3.1013213 1.7905462 2.488515) with tilt (-1.6153058e-08 1.0498332e-05 1.8034656e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31062097 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012333146 estimated relative force accuracy = 3.7140901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.036301475 -4.3273265 -5909.2651 -5908.2628 -5433.1853 0.0053380257 -0.27617052 0.00041472454 -99.790521 -5831.9912 -5831.002 -5362.137 0.0052682218 -0.27255911 0.00040930129 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1020973 -1.7905462 -2.488515) to (3.1020973 1.7905462 2.488515) with tilt (-1.6153058e-08 1.0498332e-05 1.8034656e-09) triclinic box = (-3.1020973 -1.7909942 -2.488515) to (3.1020973 1.7909942 2.488515) with tilt (-1.6153058e-08 1.0498332e-05 1.8034656e-09) triclinic box = (-3.1020973 -1.7909942 -2.4891376) to (3.1020973 1.7909942 2.4891376) with tilt (-1.6153058e-08 1.0498332e-05 1.8034656e-09) triclinic box = (-3.1020973 -1.7909942 -2.4891376) to (3.1020973 1.7909942 2.4891376) with tilt (-1.6157099e-08 1.0498332e-05 1.8034656e-09) triclinic box = (-3.1020973 -1.7909942 -2.4891376) to (3.1020973 1.7909942 2.4891376) with tilt (-1.6157099e-08 1.0500959e-05 1.8034656e-09) triclinic box = (-3.1020973 -1.7909942 -2.4891376) to (3.1020973 1.7909942 2.4891376) with tilt (-1.6157099e-08 1.0500959e-05 1.8039168e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31060915 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012337628 estimated relative force accuracy = 3.7154401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.025225517 -4.3272971 -6754.7033 -6753.7338 -6660.3588 0.0060064786 -0.27800875 0.0036058948 -99.789842 -6666.3739 -6665.417 -6573.263 0.0059279335 -0.27437331 0.0035587415 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1028732 -1.7909942 -2.4891376) to (3.1028732 1.7909942 2.4891376) with tilt (-1.6157099e-08 1.0500959e-05 1.8039168e-09) triclinic box = (-3.1028732 -1.7914421 -2.4891376) to (3.1028732 1.7914421 2.4891376) with tilt (-1.6157099e-08 1.0500959e-05 1.8039168e-09) triclinic box = (-3.1028732 -1.7914421 -2.4897602) to (3.1028732 1.7914421 2.4897602) with tilt (-1.6157099e-08 1.0500959e-05 1.8039168e-09) triclinic box = (-3.1028732 -1.7914421 -2.4897602) to (3.1028732 1.7914421 2.4897602) with tilt (-1.6161141e-08 1.0500959e-05 1.8039168e-09) triclinic box = (-3.1028732 -1.7914421 -2.4897602) to (3.1028732 1.7914421 2.4897602) with tilt (-1.6161141e-08 1.0503585e-05 1.8039168e-09) triclinic box = (-3.1028732 -1.7914421 -2.4897602) to (3.1028732 1.7914421 2.4897602) with tilt (-1.6161141e-08 1.0503585e-05 1.804368e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31059733 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012342118 estimated relative force accuracy = 3.7167921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.014151333 -4.3272545 -7594.783 -7593.8083 -7882.9608 0.0096423165 -0.28195363 -0.0047310931 -99.78886 -7495.468 -7494.5061 -7779.8774 0.0095162265 -0.2782666 -0.0046692258 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1036491 -1.7914421 -2.4897602) to (3.1036491 1.7914421 2.4897602) with tilt (-1.6161141e-08 1.0503585e-05 1.804368e-09) triclinic box = (-3.1036491 -1.7918901 -2.4897602) to (3.1036491 1.7918901 2.4897602) with tilt (-1.6161141e-08 1.0503585e-05 1.804368e-09) triclinic box = (-3.1036491 -1.7918901 -2.4903828) to (3.1036491 1.7918901 2.4903828) with tilt (-1.6161141e-08 1.0503585e-05 1.804368e-09) triclinic box = (-3.1036491 -1.7918901 -2.4903828) to (3.1036491 1.7918901 2.4903828) with tilt (-1.6165182e-08 1.0503585e-05 1.804368e-09) triclinic box = (-3.1036491 -1.7918901 -2.4903828) to (3.1036491 1.7918901 2.4903828) with tilt (-1.6165182e-08 1.0506212e-05 1.804368e-09) triclinic box = (-3.1036491 -1.7918901 -2.4903828) to (3.1036491 1.7918901 2.4903828) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31058552 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012346614 estimated relative force accuracy = 3.7181462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.0030780699 -4.3272155 -8431.541 -8430.5699 -9101.5991 0.00075917583 -0.2861105 -0.0027221061 -99.787961 -8321.284 -8320.3256 -8982.5799 0.00074924829 -0.28236911 -0.0026865098 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.104425 -1.7918901 -2.4903828) to (3.104425 1.7918901 2.4903828) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.104425 -1.7923381 -2.4903828) to (3.104425 1.7923381 2.4903828) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.104425 -1.7923381 -2.4910054) to (3.104425 1.7923381 2.4910054) with tilt (-1.6165182e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.104425 -1.7923381 -2.4910054) to (3.104425 1.7923381 2.4910054) with tilt (-1.6169223e-08 1.0506212e-05 1.8048192e-09) triclinic box = (-3.104425 -1.7923381 -2.4910054) to (3.104425 1.7923381 2.4910054) with tilt (-1.6169223e-08 1.0508838e-05 1.8048192e-09) triclinic box = (-3.104425 -1.7923381 -2.4910054) to (3.104425 1.7923381 2.4910054) with tilt (-1.6169223e-08 1.0508838e-05 1.8052704e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3105737 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012351118 estimated relative force accuracy = 3.7195025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.0079951799 -4.327166 -9263.0892 -9262.0962 -10316.391 -0.0053855037 -0.30125227 1.2806213e-05 -99.786819 -9141.9582 -9140.9782 -10181.486 -0.0053150789 -0.29731288 1.2638749e-05 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1052009 -1.7923381 -2.4910054) to (3.1052009 1.7923381 2.4910054) with tilt (-1.6169223e-08 1.0508838e-05 1.8052704e-09) triclinic box = (-3.1052009 -1.7927861 -2.4910054) to (3.1052009 1.7927861 2.4910054) with tilt (-1.6169223e-08 1.0508838e-05 1.8052704e-09) triclinic box = (-3.1052009 -1.7927861 -2.491628) to (3.1052009 1.7927861 2.491628) with tilt (-1.6169223e-08 1.0508838e-05 1.8052704e-09) triclinic box = (-3.1052009 -1.7927861 -2.491628) to (3.1052009 1.7927861 2.491628) with tilt (-1.6173265e-08 1.0508838e-05 1.8052704e-09) triclinic box = (-3.1052009 -1.7927861 -2.491628) to (3.1052009 1.7927861 2.491628) with tilt (-1.6173265e-08 1.0511465e-05 1.8052704e-09) triclinic box = (-3.1052009 -1.7927861 -2.491628) to (3.1052009 1.7927861 2.491628) with tilt (-1.6173265e-08 1.0511465e-05 1.8057216e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31056189 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012355628 estimated relative force accuracy = 3.7208608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.019068776 -4.3271117 -10090.342 -10089.348 -11527.42 0.00082449685 -0.29614512 0.0015969132 -99.785566 -9958.3937 -9957.4122 -11376.679 0.00081371513 -0.29227251 0.0015760308 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1059768 -1.7927861 -2.491628) to (3.1059768 1.7927861 2.491628) with tilt (-1.6173265e-08 1.0511465e-05 1.8057216e-09) triclinic box = (-3.1059768 -1.793234 -2.491628) to (3.1059768 1.793234 2.491628) with tilt (-1.6173265e-08 1.0511465e-05 1.8057216e-09) triclinic box = (-3.1059768 -1.793234 -2.4922506) to (3.1059768 1.793234 2.4922506) with tilt (-1.6173265e-08 1.0511465e-05 1.8057216e-09) triclinic box = (-3.1059768 -1.793234 -2.4922506) to (3.1059768 1.793234 2.4922506) with tilt (-1.6177306e-08 1.0511465e-05 1.8057216e-09) triclinic box = (-3.1059768 -1.793234 -2.4922506) to (3.1059768 1.793234 2.4922506) with tilt (-1.6177306e-08 1.0514092e-05 1.8057216e-09) triclinic box = (-3.1059768 -1.793234 -2.4922506) to (3.1059768 1.793234 2.4922506) with tilt (-1.6177306e-08 1.0514092e-05 1.8061728e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31055008 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012360146 estimated relative force accuracy = 3.7222212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.030140868 -4.3270552 -10913.627 -10912.621 -12734.151 0.002916975 -0.28941552 -0.00084792977 -99.784265 -10770.912 -10769.919 -12567.63 0.0028788305 -0.28563091 -0.00083684162 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1067527 -1.793234 -2.4922506) to (3.1067527 1.793234 2.4922506) with tilt (-1.6177306e-08 1.0514092e-05 1.8061728e-09) triclinic box = (-3.1067527 -1.793682 -2.4922506) to (3.1067527 1.793682 2.4922506) with tilt (-1.6177306e-08 1.0514092e-05 1.8061728e-09) triclinic box = (-3.1067527 -1.793682 -2.4928732) to (3.1067527 1.793682 2.4928732) with tilt (-1.6177306e-08 1.0514092e-05 1.8061728e-09) triclinic box = (-3.1067527 -1.793682 -2.4928732) to (3.1067527 1.793682 2.4928732) with tilt (-1.6181347e-08 1.0514092e-05 1.8061728e-09) triclinic box = (-3.1067527 -1.793682 -2.4928732) to (3.1067527 1.793682 2.4928732) with tilt (-1.6181347e-08 1.0516718e-05 1.8061728e-09) triclinic box = (-3.1067527 -1.793682 -2.4928732) to (3.1067527 1.793682 2.4928732) with tilt (-1.6181347e-08 1.0516718e-05 1.806624e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31053827 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001236467 estimated relative force accuracy = 3.7235838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.041211409 -4.3269915 -11732.381 -11731.399 -13937.057 0.006260902 -0.28775105 -0.0026547824 -99.782796 -11578.96 -11577.991 -13754.806 0.0061790298 -0.2839882 -0.0026200665 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1075286 -1.793682 -2.4928732) to (3.1075286 1.793682 2.4928732) with tilt (-1.6181347e-08 1.0516718e-05 1.806624e-09) triclinic box = (-3.1075286 -1.79413 -2.4928732) to (3.1075286 1.79413 2.4928732) with tilt (-1.6181347e-08 1.0516718e-05 1.806624e-09) triclinic box = (-3.1075286 -1.79413 -2.4934958) to (3.1075286 1.79413 2.4934958) with tilt (-1.6181347e-08 1.0516718e-05 1.806624e-09) triclinic box = (-3.1075286 -1.79413 -2.4934958) to (3.1075286 1.79413 2.4934958) with tilt (-1.6185388e-08 1.0516718e-05 1.806624e-09) triclinic box = (-3.1075286 -1.79413 -2.4934958) to (3.1075286 1.79413 2.4934958) with tilt (-1.6185388e-08 1.0519345e-05 1.806624e-09) triclinic box = (-3.1075286 -1.79413 -2.4934958) to (3.1075286 1.79413 2.4934958) with tilt (-1.6185388e-08 1.0519345e-05 1.8070752e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31052646 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012369202 estimated relative force accuracy = 3.7249484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.05228214 -4.3269243 -12547.532 -12546.518 -15136.445 -0.0055896054 -0.29932 -0.0063114824 -99.781245 -12383.451 -12382.45 -14938.51 -0.0055165116 -0.29540587 -0.0062289489 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1083046 -1.79413 -2.4934958) to (3.1083046 1.79413 2.4934958) with tilt (-1.6185388e-08 1.0519345e-05 1.8070752e-09) triclinic box = (-3.1083046 -1.794578 -2.4934958) to (3.1083046 1.794578 2.4934958) with tilt (-1.6185388e-08 1.0519345e-05 1.8070752e-09) triclinic box = (-3.1083046 -1.794578 -2.4941184) to (3.1083046 1.794578 2.4941184) with tilt (-1.6185388e-08 1.0519345e-05 1.8070752e-09) triclinic box = (-3.1083046 -1.794578 -2.4941184) to (3.1083046 1.794578 2.4941184) with tilt (-1.618943e-08 1.0519345e-05 1.8070752e-09) triclinic box = (-3.1083046 -1.794578 -2.4941184) to (3.1083046 1.794578 2.4941184) with tilt (-1.618943e-08 1.0521971e-05 1.8070752e-09) triclinic box = (-3.1083046 -1.794578 -2.4941184) to (3.1083046 1.794578 2.4941184) with tilt (-1.618943e-08 1.0521971e-05 1.8075264e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31051465 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001237374 estimated relative force accuracy = 3.7263152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.063354287 -4.3268509 -13357.539 -13356.543 -16331.675 0.0014916437 -0.29603119 0.0010725682 -99.779553 -13182.866 -13181.883 -16118.11 0.0014721379 -0.29216006 0.0010585425 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5272 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 527.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1090805 -1.794578 -2.4941184) to (3.1090805 1.794578 2.4941184) with tilt (-1.618943e-08 1.0521971e-05 1.8075264e-09) triclinic box = (-3.1090805 -1.7950259 -2.4941184) to (3.1090805 1.7950259 2.4941184) with tilt (-1.618943e-08 1.0521971e-05 1.8075264e-09) triclinic box = (-3.1090805 -1.7950259 -2.494741) to (3.1090805 1.7950259 2.494741) with tilt (-1.618943e-08 1.0521971e-05 1.8075264e-09) triclinic box = (-3.1090805 -1.7950259 -2.494741) to (3.1090805 1.7950259 2.494741) with tilt (-1.6193471e-08 1.0521971e-05 1.8075264e-09) triclinic box = (-3.1090805 -1.7950259 -2.494741) to (3.1090805 1.7950259 2.494741) with tilt (-1.6193471e-08 1.0524598e-05 1.8075264e-09) triclinic box = (-3.1090805 -1.7950259 -2.494741) to (3.1090805 1.7950259 2.494741) with tilt (-1.6193471e-08 1.0524598e-05 1.8079777e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31050285 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012378286 estimated relative force accuracy = 3.727684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.074423084 -4.3267736 -14163.898 -14162.932 -17523.116 0.00085091579 -0.31502106 0.002429221 -99.77777 -13978.68 -13977.727 -17293.971 0.00083978859 -0.31090161 0.0023974547 Loop time of 4.11e-07 on 1 procs for 0 steps with 10 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 | | 4.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5272 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 527.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1098564 -1.7950259 -2.494741) to (3.1098564 1.7950259 2.494741) with tilt (-1.6193471e-08 1.0524598e-05 1.8079777e-09) triclinic box = (-3.1098564 -1.7954739 -2.494741) to (3.1098564 1.7954739 2.494741) with tilt (-1.6193471e-08 1.0524598e-05 1.8079777e-09) triclinic box = (-3.1098564 -1.7954739 -2.4953636) to (3.1098564 1.7954739 2.4953636) with tilt (-1.6193471e-08 1.0524598e-05 1.8079777e-09) triclinic box = (-3.1098564 -1.7954739 -2.4953636) to (3.1098564 1.7954739 2.4953636) with tilt (-1.6197512e-08 1.0524598e-05 1.8079777e-09) triclinic box = (-3.1098564 -1.7954739 -2.4953636) to (3.1098564 1.7954739 2.4953636) with tilt (-1.6197512e-08 1.0527224e-05 1.8079777e-09) triclinic box = (-3.1098564 -1.7954739 -2.4953636) to (3.1098564 1.7954739 2.4953636) with tilt (-1.6197512e-08 1.0527224e-05 1.8084289e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31049104 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012382838 estimated relative force accuracy = 3.7290549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.085492201 -4.3266907 -14965.967 -14964.971 -18710.963 0.007280963 -0.30087837 0.0013008059 -99.775859 -14770.261 -14769.278 -18466.285 0.0071857517 -0.29694386 0.0012837957 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1106323 -1.7954739 -2.4953636) to (3.1106323 1.7954739 2.4953636) with tilt (-1.6197512e-08 1.0527224e-05 1.8084289e-09) triclinic box = (-3.1106323 -1.7959219 -2.4953636) to (3.1106323 1.7959219 2.4953636) with tilt (-1.6197512e-08 1.0527224e-05 1.8084289e-09) triclinic box = (-3.1106323 -1.7959219 -2.4959862) to (3.1106323 1.7959219 2.4959862) with tilt (-1.6197512e-08 1.0527224e-05 1.8084289e-09) triclinic box = (-3.1106323 -1.7959219 -2.4959862) to (3.1106323 1.7959219 2.4959862) with tilt (-1.6201554e-08 1.0527224e-05 1.8084289e-09) triclinic box = (-3.1106323 -1.7959219 -2.4959862) to (3.1106323 1.7959219 2.4959862) with tilt (-1.6201554e-08 1.0529851e-05 1.8084289e-09) triclinic box = (-3.1106323 -1.7959219 -2.4959862) to (3.1106323 1.7959219 2.4959862) with tilt (-1.6201554e-08 1.0529851e-05 1.8088801e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31047924 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012387398 estimated relative force accuracy = 3.730428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.096561702 -4.326603 -15763.622 -15762.624 -19894.789 0.012540934 -0.31237762 0.0060233026 -99.773836 -15557.486 -15556.5 -19634.63 0.01237694 -0.30829274 0.0059445375 Loop time of 5.81e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1114082 -1.7959219 -2.4959862) to (3.1114082 1.7959219 2.4959862) with tilt (-1.6201554e-08 1.0529851e-05 1.8088801e-09) triclinic box = (-3.1114082 -1.7963698 -2.4959862) to (3.1114082 1.7963698 2.4959862) with tilt (-1.6201554e-08 1.0529851e-05 1.8088801e-09) triclinic box = (-3.1114082 -1.7963698 -2.4966088) to (3.1114082 1.7963698 2.4966088) with tilt (-1.6201554e-08 1.0529851e-05 1.8088801e-09) triclinic box = (-3.1114082 -1.7963698 -2.4966088) to (3.1114082 1.7963698 2.4966088) with tilt (-1.6205595e-08 1.0529851e-05 1.8088801e-09) triclinic box = (-3.1114082 -1.7963698 -2.4966088) to (3.1114082 1.7963698 2.4966088) with tilt (-1.6205595e-08 1.0532477e-05 1.8088801e-09) triclinic box = (-3.1114082 -1.7963698 -2.4966088) to (3.1114082 1.7963698 2.4966088) with tilt (-1.6205595e-08 1.0532477e-05 1.8093313e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31046744 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012391964 estimated relative force accuracy = 3.7318031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.10762924 -4.3265112 -16557.385 -16556.418 -21074.905 -0.020196479 -0.30432953 -0.0078095239 -99.771718 -16340.869 -16339.915 -20799.314 -0.019932375 -0.3003499 -0.0077074008 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1121841 -1.7963698 -2.4966088) to (3.1121841 1.7963698 2.4966088) with tilt (-1.6205595e-08 1.0532477e-05 1.8093313e-09) triclinic box = (-3.1121841 -1.7968178 -2.4966088) to (3.1121841 1.7968178 2.4966088) with tilt (-1.6205595e-08 1.0532477e-05 1.8093313e-09) triclinic box = (-3.1121841 -1.7968178 -2.4972314) to (3.1121841 1.7968178 2.4972314) with tilt (-1.6205595e-08 1.0532477e-05 1.8093313e-09) triclinic box = (-3.1121841 -1.7968178 -2.4972314) to (3.1121841 1.7968178 2.4972314) with tilt (-1.6209636e-08 1.0532477e-05 1.8093313e-09) triclinic box = (-3.1121841 -1.7968178 -2.4972314) to (3.1121841 1.7968178 2.4972314) with tilt (-1.6209636e-08 1.0535104e-05 1.8093313e-09) triclinic box = (-3.1121841 -1.7968178 -2.4972314) to (3.1121841 1.7968178 2.4972314) with tilt (-1.6209636e-08 1.0535104e-05 1.8097825e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31045564 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012396537 estimated relative force accuracy = 3.7331803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.11869701 -4.3264134 -17346.851 -17345.855 -22250.961 0.0029272529 -0.32047754 -0.0099500158 -99.769465 -17120.01 -17119.028 -21959.991 0.002888974 -0.31628674 -0.0098199021 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.11296 -1.7968178 -2.4972314) to (3.11296 1.7968178 2.4972314) with tilt (-1.6209636e-08 1.0535104e-05 1.8097825e-09) triclinic box = (-3.11296 -1.7972658 -2.4972314) to (3.11296 1.7972658 2.4972314) with tilt (-1.6209636e-08 1.0535104e-05 1.8097825e-09) triclinic box = (-3.11296 -1.7972658 -2.497854) to (3.11296 1.7972658 2.497854) with tilt (-1.6209636e-08 1.0535104e-05 1.8097825e-09) triclinic box = (-3.11296 -1.7972658 -2.497854) to (3.11296 1.7972658 2.497854) with tilt (-1.6213678e-08 1.0535104e-05 1.8097825e-09) triclinic box = (-3.11296 -1.7972658 -2.497854) to (3.11296 1.7972658 2.497854) with tilt (-1.6213678e-08 1.0537731e-05 1.8097825e-09) triclinic box = (-3.11296 -1.7972658 -2.497854) to (3.11296 1.7972658 2.497854) with tilt (-1.6213678e-08 1.0537731e-05 1.8102337e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31044385 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012401117 estimated relative force accuracy = 3.7345596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.12976333 -4.3263131 -18132.507 -18131.517 -23423.694 0.0071861487 -0.31765292 0.006824371 -99.76715 -17895.393 -17894.416 -23117.388 0.0070921773 -0.31349906 0.0067351305 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1137359 -1.7972658 -2.497854) to (3.1137359 1.7972658 2.497854) with tilt (-1.6213678e-08 1.0537731e-05 1.8102337e-09) triclinic box = (-3.1137359 -1.7977138 -2.497854) to (3.1137359 1.7977138 2.497854) with tilt (-1.6213678e-08 1.0537731e-05 1.8102337e-09) triclinic box = (-3.1137359 -1.7977138 -2.4984766) to (3.1137359 1.7977138 2.4984766) with tilt (-1.6213678e-08 1.0537731e-05 1.8102337e-09) triclinic box = (-3.1137359 -1.7977138 -2.4984766) to (3.1137359 1.7977138 2.4984766) with tilt (-1.6217719e-08 1.0537731e-05 1.8102337e-09) triclinic box = (-3.1137359 -1.7977138 -2.4984766) to (3.1137359 1.7977138 2.4984766) with tilt (-1.6217719e-08 1.0540357e-05 1.8102337e-09) triclinic box = (-3.1137359 -1.7977138 -2.4984766) to (3.1137359 1.7977138 2.4984766) with tilt (-1.6217719e-08 1.0540357e-05 1.8106849e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31043205 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012405704 estimated relative force accuracy = 3.7359411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.14083045 -4.3262045 -18913.282 -18912.3 -24592.558 -0.0061046579 -0.31756579 -0.003456529 -99.764647 -18665.958 -18664.989 -24270.968 -0.0060248289 -0.31341307 -0.0034113289 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1145119 -1.7977138 -2.4984766) to (3.1145119 1.7977138 2.4984766) with tilt (-1.6217719e-08 1.0540357e-05 1.8106849e-09) triclinic box = (-3.1145119 -1.7981617 -2.4984766) to (3.1145119 1.7981617 2.4984766) with tilt (-1.6217719e-08 1.0540357e-05 1.8106849e-09) triclinic box = (-3.1145119 -1.7981617 -2.4990992) to (3.1145119 1.7981617 2.4990992) with tilt (-1.6217719e-08 1.0540357e-05 1.8106849e-09) triclinic box = (-3.1145119 -1.7981617 -2.4990992) to (3.1145119 1.7981617 2.4990992) with tilt (-1.622176e-08 1.0540357e-05 1.8106849e-09) triclinic box = (-3.1145119 -1.7981617 -2.4990992) to (3.1145119 1.7981617 2.4990992) with tilt (-1.622176e-08 1.0542984e-05 1.8106849e-09) triclinic box = (-3.1145119 -1.7981617 -2.4990992) to (3.1145119 1.7981617 2.4990992) with tilt (-1.622176e-08 1.0542984e-05 1.8111361e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31042026 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012410299 estimated relative force accuracy = 3.7373246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.15189671 -4.3260945 -19690.847 -19689.861 -25757.375 0.015057627 -0.32479113 0.0018140725 -99.76211 -19433.355 -19432.382 -25420.553 0.014860722 -0.32054393 0.0017903504 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1152878 -1.7981617 -2.4990992) to (3.1152878 1.7981617 2.4990992) with tilt (-1.622176e-08 1.0542984e-05 1.8111361e-09) triclinic box = (-3.1152878 -1.7986097 -2.4990992) to (3.1152878 1.7986097 2.4990992) with tilt (-1.622176e-08 1.0542984e-05 1.8111361e-09) triclinic box = (-3.1152878 -1.7986097 -2.4997218) to (3.1152878 1.7986097 2.4997218) with tilt (-1.622176e-08 1.0542984e-05 1.8111361e-09) triclinic box = (-3.1152878 -1.7986097 -2.4997218) to (3.1152878 1.7986097 2.4997218) with tilt (-1.6225801e-08 1.0542984e-05 1.8111361e-09) triclinic box = (-3.1152878 -1.7986097 -2.4997218) to (3.1152878 1.7986097 2.4997218) with tilt (-1.6225801e-08 1.054561e-05 1.8111361e-09) triclinic box = (-3.1152878 -1.7986097 -2.4997218) to (3.1152878 1.7986097 2.4997218) with tilt (-1.6225801e-08 1.054561e-05 1.8115873e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31040846 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000124149 estimated relative force accuracy = 3.7387102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.16296015 -4.3259761 -20463.765 -20462.765 -26918.765 0.0048693601 -0.32342676 0.003862072 -99.759381 -20196.166 -20195.178 -26566.756 0.0048056848 -0.3191974 0.0038115687 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1160637 -1.7986097 -2.4997218) to (3.1160637 1.7986097 2.4997218) with tilt (-1.6225801e-08 1.054561e-05 1.8115873e-09) triclinic box = (-3.1160637 -1.7990577 -2.4997218) to (3.1160637 1.7990577 2.4997218) with tilt (-1.6225801e-08 1.054561e-05 1.8115873e-09) triclinic box = (-3.1160637 -1.7990577 -2.5003444) to (3.1160637 1.7990577 2.5003444) with tilt (-1.6225801e-08 1.054561e-05 1.8115873e-09) triclinic box = (-3.1160637 -1.7990577 -2.5003444) to (3.1160637 1.7990577 2.5003444) with tilt (-1.6229843e-08 1.054561e-05 1.8115873e-09) triclinic box = (-3.1160637 -1.7990577 -2.5003444) to (3.1160637 1.7990577 2.5003444) with tilt (-1.6229843e-08 1.0548237e-05 1.8115873e-09) triclinic box = (-3.1160637 -1.7990577 -2.5003444) to (3.1160637 1.7990577 2.5003444) with tilt (-1.6229843e-08 1.0548237e-05 1.8120385e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31039667 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012419508 estimated relative force accuracy = 3.7400978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.17402676 -4.3258549 -21232.498 -21231.514 -28076.524 0.0079844039 -0.33033709 0.00121396 -99.756585 -20954.847 -20953.875 -27709.374 0.007879994 -0.32601736 0.0011980854 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1168396 -1.7990577 -2.5003444) to (3.1168396 1.7990577 2.5003444) with tilt (-1.6229843e-08 1.0548237e-05 1.8120385e-09) triclinic box = (-3.1168396 -1.7995057 -2.5003444) to (3.1168396 1.7995057 2.5003444) with tilt (-1.6229843e-08 1.0548237e-05 1.8120385e-09) triclinic box = (-3.1168396 -1.7995057 -2.5009669) to (3.1168396 1.7995057 2.5009669) with tilt (-1.6229843e-08 1.0548237e-05 1.8120385e-09) triclinic box = (-3.1168396 -1.7995057 -2.5009669) to (3.1168396 1.7995057 2.5009669) with tilt (-1.6233884e-08 1.0548237e-05 1.8120385e-09) triclinic box = (-3.1168396 -1.7995057 -2.5009669) to (3.1168396 1.7995057 2.5009669) with tilt (-1.6233884e-08 1.0550863e-05 1.8120385e-09) triclinic box = (-3.1168396 -1.7995057 -2.5009669) to (3.1168396 1.7995057 2.5009669) with tilt (-1.6233884e-08 1.0550863e-05 1.8124897e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31038488 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012424123 estimated relative force accuracy = 3.7414876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.18509009 -4.3257317 -21997.902 -21996.927 -29230.373 3.3369691e-05 -0.3205085 -0.0032698121 -99.753743 -21710.241 -21709.279 -28848.135 3.2933324e-05 -0.3163173 -0.0032270537 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1176155 -1.7995057 -2.5009669) to (3.1176155 1.7995057 2.5009669) with tilt (-1.6233884e-08 1.0550863e-05 1.8124897e-09) triclinic box = (-3.1176155 -1.7999536 -2.5009669) to (3.1176155 1.7999536 2.5009669) with tilt (-1.6233884e-08 1.0550863e-05 1.8124897e-09) triclinic box = (-3.1176155 -1.7999536 -2.5015895) to (3.1176155 1.7999536 2.5015895) with tilt (-1.6233884e-08 1.0550863e-05 1.8124897e-09) triclinic box = (-3.1176155 -1.7999536 -2.5015895) to (3.1176155 1.7999536 2.5015895) with tilt (-1.6237925e-08 1.0550863e-05 1.8124897e-09) triclinic box = (-3.1176155 -1.7999536 -2.5015895) to (3.1176155 1.7999536 2.5015895) with tilt (-1.6237925e-08 1.055349e-05 1.8124897e-09) triclinic box = (-3.1176155 -1.7999536 -2.5015895) to (3.1176155 1.7999536 2.5015895) with tilt (-1.6237925e-08 1.055349e-05 1.8129409e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3103731 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012428744 estimated relative force accuracy = 3.7428795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.19615394 -4.3255975 -22758.746 -22757.773 -30380.66 -0.01074925 -0.34032835 0.0069651948 -99.750648 -22461.136 -22460.175 -29983.38 -0.010608685 -0.33587797 0.0068741128 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1183914 -1.7999536 -2.5015895) to (3.1183914 1.7999536 2.5015895) with tilt (-1.6237925e-08 1.055349e-05 1.8129409e-09) triclinic box = (-3.1183914 -1.8004016 -2.5015895) to (3.1183914 1.8004016 2.5015895) with tilt (-1.6237925e-08 1.055349e-05 1.8129409e-09) triclinic box = (-3.1183914 -1.8004016 -2.5022121) to (3.1183914 1.8004016 2.5022121) with tilt (-1.6237925e-08 1.055349e-05 1.8129409e-09) triclinic box = (-3.1183914 -1.8004016 -2.5022121) to (3.1183914 1.8004016 2.5022121) with tilt (-1.6241967e-08 1.055349e-05 1.8129409e-09) triclinic box = (-3.1183914 -1.8004016 -2.5022121) to (3.1183914 1.8004016 2.5022121) with tilt (-1.6241967e-08 1.0556116e-05 1.8129409e-09) triclinic box = (-3.1183914 -1.8004016 -2.5022121) to (3.1183914 1.8004016 2.5022121) with tilt (-1.6241967e-08 1.0556116e-05 1.8133921e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31036131 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012433373 estimated relative force accuracy = 3.7442734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.20721487 -4.3254631 -23515.777 -23514.812 -31527.776 0.0034437049 -0.33470312 -0.010033587 -99.747551 -23208.267 -23207.315 -31115.496 0.0033986725 -0.3303263 -0.0099023806 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5236 ave 5236 max 5236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5236 Ave neighs/atom = 523.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1191673 -1.8004016 -2.5022121) to (3.1191673 1.8004016 2.5022121) with tilt (-1.6241967e-08 1.0556116e-05 1.8133921e-09) triclinic box = (-3.1191673 -1.8008496 -2.5022121) to (3.1191673 1.8008496 2.5022121) with tilt (-1.6241967e-08 1.0556116e-05 1.8133921e-09) triclinic box = (-3.1191673 -1.8008496 -2.5028347) to (3.1191673 1.8008496 2.5028347) with tilt (-1.6241967e-08 1.0556116e-05 1.8133921e-09) triclinic box = (-3.1191673 -1.8008496 -2.5028347) to (3.1191673 1.8008496 2.5028347) with tilt (-1.6246008e-08 1.0556116e-05 1.8133921e-09) triclinic box = (-3.1191673 -1.8008496 -2.5028347) to (3.1191673 1.8008496 2.5028347) with tilt (-1.6246008e-08 1.0558743e-05 1.8133921e-09) triclinic box = (-3.1191673 -1.8008496 -2.5028347) to (3.1191673 1.8008496 2.5028347) with tilt (-1.6246008e-08 1.0558743e-05 1.8138433e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31034953 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012438009 estimated relative force accuracy = 3.7456695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 235 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0.21827797 -4.3253261 -24269.163 -24268.166 -32671.101 0.013260959 -0.3390936 0.0044375157 -99.744389 -23951.802 -23950.818 -32243.87 0.013087549 -0.33465936 0.0043794875 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5212 ave 5212 max 5212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5212 Ave neighs/atom = 521.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 171.13511068643941826 found at scale 0.99775000000000002576 at step number -9 Changing box ... triclinic box = (-3.0966659 -1.8008496 -2.5028347) to (3.0966659 1.8008496 2.5028347) with tilt (-1.6246008e-08 1.0558743e-05 1.8138433e-09) triclinic box = (-3.0966659 -1.7878584 -2.5028347) to (3.0966659 1.7878584 2.5028347) with tilt (-1.6246008e-08 1.0558743e-05 1.8138433e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.6246008e-08 1.0558743e-05 1.8138433e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0558743e-05 1.8138433e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0482573e-05 1.8138433e-09) triclinic box = (-3.0966659 -1.7878584 -2.4847795) to (3.0966659 1.7878584 2.4847795) with tilt (-1.612881e-08 1.0482573e-05 1.8007584e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069192 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306397 estimated relative force accuracy = 3.7060348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 235 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 235 0 -4.3274156 -745.83851 -744.87302 2010.9195 -0.00096778162 -0.28711512 -0.00094763768 -99.792575 -736.08538 -735.13252 1984.6232 -0.00095512619 -0.28336059 -0.00093524568 246 0 -4.3274271 -0.012562893 -0.085014399 358.16833 0.013441354 -0.0074212237 0.0077650904 -99.79284 -0.012398611 -0.083902688 353.48465 0.013265585 -0.0073241783 0.0076635484 Loop time of 0.00802672 on 1 procs for 11 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.7925746742673 -99.7928399077568 -99.7928399077568 Force two-norm initial, final = 3.1051772 0.0001847079 Force max component initial, final = 2.618046 0.00013487995 Final line search alpha, max atom move = 0.41595603 5.6104127e-05 Iterations, force evaluations = 11 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017206 | 0.0017206 | 0.0017206 | 0.0 | 21.44 Bond | 5.43e-06 | 5.43e-06 | 5.43e-06 | 0.0 | 0.07 Kspace | 0.0021794 | 0.0021794 | 0.0021794 | 0.0 | 27.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.284e-06 | 2.284e-06 | 2.284e-06 | 0.0 | 0.03 Other | | 0.003919 | | | 48.83 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 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) = 0.31069426 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306247 estimated relative force accuracy = 3.7059899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 246 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.074024089 -4.3274271 -0.013131426 -0.085692121 -0.075194989 0.013441304 0.0036607777 0.0074649933 -99.79284 -0.01295971 -0.084571548 -0.074211684 0.013265536 0.0036129067 0.0073673756 274 0.0034584194 -4.3275424 -3285.2279 -3285.4115 -7926.4968 0.0049543626 -0.11611149 -0.0036407332 -99.795499 -3242.2678 -3242.449 -7822.8441 0.0048895757 -0.11459313 -0.0035931243 Loop time of 0.00695616 on 1 procs for 28 steps with 10 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 = -99.7928399154703 -99.7954476562216 -99.7954989117795 Force two-norm initial, final = 3.4245309 0.22367359 Force max component initial, final = 1.7070361 0.079753047 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027833 | 0.0027833 | 0.0027833 | 0.0 | 40.01 Bond | 8.439e-06 | 8.439e-06 | 8.439e-06 | 0.0 | 0.12 Kspace | 0.0037567 | 0.0037567 | 0.0037567 | 0.0 | 54.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033746 | 0.00033746 | 0.00033746 | 0.0 | 4.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.021e-05 | | | 1.01 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5332 ave 5332 max 5332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5332 Ave neighs/atom = 533.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-3.079664 -1.78698 -2.4865687) to (3.079664 1.78698 2.4865687) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.079664 -1.7780451 -2.4865687) to (3.079664 1.7780451 2.4865687) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.079664 -1.7780451 -2.4741359) to (3.079664 1.7780451 2.4741359) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.079664 -1.7780451 -2.4741359) to (3.079664 1.7780451 2.4741359) with tilt (-3.1420161e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.079664 -1.7780451 -2.4741359) to (3.079664 1.7780451 2.4741359) with tilt (-3.1420161e-08 4.511e-06 -1.4293237e-08) triclinic box = (-3.079664 -1.7780451 -2.4741359) to (3.079664 1.7780451 2.4741359) with tilt (-3.1420161e-08 4.511e-06 -1.4221771e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093063 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219128 estimated relative force accuracy = 3.6797541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.22518513 -4.3270218 14775.727 14775.528 17767.654 0.0069197485 -0.11061346 -0.0048368061 -99.783495 14582.509 14582.312 17535.311 0.0068292608 -0.109167 -0.0047735565 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0804378 -1.7780451 -2.4741359) to (3.0804378 1.7780451 2.4741359) with tilt (-3.1420161e-08 4.511e-06 -1.4221771e-08) triclinic box = (-3.0804378 -1.7784919 -2.4741359) to (3.0804378 1.7784919 2.4741359) with tilt (-3.1420161e-08 4.511e-06 -1.4221771e-08) triclinic box = (-3.0804378 -1.7784919 -2.4747575) to (3.0804378 1.7784919 2.4747575) with tilt (-3.1420161e-08 4.511e-06 -1.4221771e-08) triclinic box = (-3.0804378 -1.7784919 -2.4747575) to (3.0804378 1.7784919 2.4747575) with tilt (-3.1428055e-08 4.511e-06 -1.4221771e-08) triclinic box = (-3.0804378 -1.7784919 -2.4747575) to (3.0804378 1.7784919 2.4747575) with tilt (-3.1428055e-08 4.5121334e-06 -1.4221771e-08) triclinic box = (-3.0804378 -1.7784919 -2.4747575) to (3.0804378 1.7784919 2.4747575) with tilt (-3.1428055e-08 4.5121334e-06 -1.4225344e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109188 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223417 estimated relative force accuracy = 3.6810458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.21409087 -4.3271018 13827.841 13827.653 16441.731 0.0067559412 -0.12033046 0.0018127065 -99.785339 13647.018 13646.832 16226.727 0.0066675956 -0.11875693 0.0017890023 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0812115 -1.7784919 -2.4747575) to (3.0812115 1.7784919 2.4747575) with tilt (-3.1428055e-08 4.5121334e-06 -1.4225344e-08) triclinic box = (-3.0812115 -1.7789386 -2.4747575) to (3.0812115 1.7789386 2.4747575) with tilt (-3.1428055e-08 4.5121334e-06 -1.4225344e-08) triclinic box = (-3.0812115 -1.7789386 -2.4753792) to (3.0812115 1.7789386 2.4753792) with tilt (-3.1428055e-08 4.5121334e-06 -1.4225344e-08) triclinic box = (-3.0812115 -1.7789386 -2.4753792) to (3.0812115 1.7789386 2.4753792) with tilt (-3.143595e-08 4.5121334e-06 -1.4225344e-08) triclinic box = (-3.0812115 -1.7789386 -2.4753792) to (3.0812115 1.7789386 2.4753792) with tilt (-3.143595e-08 4.5132668e-06 -1.4225344e-08) triclinic box = (-3.0812115 -1.7789386 -2.4753792) to (3.0812115 1.7789386 2.4753792) with tilt (-3.143595e-08 4.5132668e-06 -1.4228918e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090697 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227714 estimated relative force accuracy = 3.6823396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.20299636 -4.3271729 12884.323 12884.15 15120.913 0.010298056 -0.1193819 0.0004148232 -99.786977 12715.838 12715.668 14923.181 0.010163391 -0.11782078 0.00040939867 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0819853 -1.7789386 -2.4753792) to (3.0819853 1.7789386 2.4753792) with tilt (-3.143595e-08 4.5132668e-06 -1.4228918e-08) triclinic box = (-3.0819853 -1.7793853 -2.4753792) to (3.0819853 1.7793853 2.4753792) with tilt (-3.143595e-08 4.5132668e-06 -1.4228918e-08) triclinic box = (-3.0819853 -1.7793853 -2.4760008) to (3.0819853 1.7793853 2.4760008) with tilt (-3.143595e-08 4.5132668e-06 -1.4228918e-08) triclinic box = (-3.0819853 -1.7793853 -2.4760008) to (3.0819853 1.7793853 2.4760008) with tilt (-3.1443844e-08 4.5132668e-06 -1.4228918e-08) triclinic box = (-3.0819853 -1.7793853 -2.4760008) to (3.0819853 1.7793853 2.4760008) with tilt (-3.1443844e-08 4.5144003e-06 -1.4228918e-08) triclinic box = (-3.0819853 -1.7793853 -2.4760008) to (3.0819853 1.7793853 2.4760008) with tilt (-3.1443844e-08 4.5144003e-06 -1.4232491e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089514 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232017 estimated relative force accuracy = 3.6836356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.19190216 -4.3272405 11945.413 11945.246 13803.389 0.0067405866 -0.11224182 0.0068238038 -99.788538 11789.206 11789.041 13622.886 0.0066524417 -0.11077406 0.0067345708 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0827591 -1.7793853 -2.4760008) to (3.0827591 1.7793853 2.4760008) with tilt (-3.1443844e-08 4.5144003e-06 -1.4232491e-08) triclinic box = (-3.0827591 -1.7798321 -2.4760008) to (3.0827591 1.7798321 2.4760008) with tilt (-3.1443844e-08 4.5144003e-06 -1.4232491e-08) triclinic box = (-3.0827591 -1.7798321 -2.4766224) to (3.0827591 1.7798321 2.4766224) with tilt (-3.1443844e-08 4.5144003e-06 -1.4232491e-08) triclinic box = (-3.0827591 -1.7798321 -2.4766224) to (3.0827591 1.7798321 2.4766224) with tilt (-3.1451739e-08 4.5144003e-06 -1.4232491e-08) triclinic box = (-3.0827591 -1.7798321 -2.4766224) to (3.0827591 1.7798321 2.4766224) with tilt (-3.1451739e-08 4.5155337e-06 -1.4232491e-08) triclinic box = (-3.0827591 -1.7798321 -2.4766224) to (3.0827591 1.7798321 2.4766224) with tilt (-3.1451739e-08 4.5155337e-06 -1.4236064e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088331 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236328 estimated relative force accuracy = 3.6849337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.18081018 -4.3273039 11011.698 11011.502 12490.912 0.0076599459 -0.12441924 0.0031805263 -99.789999 10867.701 10867.508 12327.571 0.0075597788 -0.12279224 0.0031389354 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0835329 -1.7798321 -2.4766224) to (3.0835329 1.7798321 2.4766224) with tilt (-3.1451739e-08 4.5155337e-06 -1.4236064e-08) triclinic box = (-3.0835329 -1.7802788 -2.4766224) to (3.0835329 1.7802788 2.4766224) with tilt (-3.1451739e-08 4.5155337e-06 -1.4236064e-08) triclinic box = (-3.0835329 -1.7802788 -2.4772441) to (3.0835329 1.7802788 2.4772441) with tilt (-3.1451739e-08 4.5155337e-06 -1.4236064e-08) triclinic box = (-3.0835329 -1.7802788 -2.4772441) to (3.0835329 1.7802788 2.4772441) with tilt (-3.1459633e-08 4.5155337e-06 -1.4236064e-08) triclinic box = (-3.0835329 -1.7802788 -2.4772441) to (3.0835329 1.7802788 2.4772441) with tilt (-3.1459633e-08 4.5166671e-06 -1.4236064e-08) triclinic box = (-3.0835329 -1.7802788 -2.4772441) to (3.0835329 1.7802788 2.4772441) with tilt (-3.1459633e-08 4.5166671e-06 -1.4239638e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087148 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240645 estimated relative force accuracy = 3.6862339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.16971742 -4.3273545 10083.474 10083.28 11183.195 -0.00033015669 -0.10821143 -0.0021748476 -99.791167 9951.6147 9951.4233 11036.955 -0.00032583932 -0.10679637 -0.0021464077 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0843067 -1.7802788 -2.4772441) to (3.0843067 1.7802788 2.4772441) with tilt (-3.1459633e-08 4.5166671e-06 -1.4239638e-08) triclinic box = (-3.0843067 -1.7807256 -2.4772441) to (3.0843067 1.7807256 2.4772441) with tilt (-3.1459633e-08 4.5166671e-06 -1.4239638e-08) triclinic box = (-3.0843067 -1.7807256 -2.4778657) to (3.0843067 1.7807256 2.4778657) with tilt (-3.1459633e-08 4.5166671e-06 -1.4239638e-08) triclinic box = (-3.0843067 -1.7807256 -2.4778657) to (3.0843067 1.7807256 2.4778657) with tilt (-3.1467528e-08 4.5166671e-06 -1.4239638e-08) triclinic box = (-3.0843067 -1.7807256 -2.4778657) to (3.0843067 1.7807256 2.4778657) with tilt (-3.1467528e-08 4.5178005e-06 -1.4239638e-08) triclinic box = (-3.0843067 -1.7807256 -2.4778657) to (3.0843067 1.7807256 2.4778657) with tilt (-3.1467528e-08 4.5178005e-06 -1.4243211e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085966 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224497 estimated relative force accuracy = 3.6875362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.15862506 -4.3274082 9158.7174 9158.5545 9878.8714 0.0059493991 -0.12610139 -0.0027791441 -99.792405 9038.9513 9038.7905 9749.6881 0.0058716004 -0.12445239 -0.002742802 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0850805 -1.7807256 -2.4778657) to (3.0850805 1.7807256 2.4778657) with tilt (-3.1467528e-08 4.5178005e-06 -1.4243211e-08) triclinic box = (-3.0850805 -1.7811723 -2.4778657) to (3.0850805 1.7811723 2.4778657) with tilt (-3.1467528e-08 4.5178005e-06 -1.4243211e-08) triclinic box = (-3.0850805 -1.7811723 -2.4784874) to (3.0850805 1.7811723 2.4784874) with tilt (-3.1467528e-08 4.5178005e-06 -1.4243211e-08) triclinic box = (-3.0850805 -1.7811723 -2.4784874) to (3.0850805 1.7811723 2.4784874) with tilt (-3.1475422e-08 4.5178005e-06 -1.4243211e-08) triclinic box = (-3.0850805 -1.7811723 -2.4784874) to (3.0850805 1.7811723 2.4784874) with tilt (-3.1475422e-08 4.5189339e-06 -1.4243211e-08) triclinic box = (-3.0850805 -1.7811723 -2.4784874) to (3.0850805 1.7811723 2.4784874) with tilt (-3.1475422e-08 4.5189339e-06 -1.4246784e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084783 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249301 estimated relative force accuracy = 3.6888406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.14753407 -4.3274553 8239.1407 8238.9827 8578.9466 0.0046914505 -0.12105581 -0.0049826136 -99.79349 8131.3996 8131.2437 8466.762 0.0046301017 -0.11947279 -0.0049174573 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0858542 -1.7811723 -2.4784874) to (3.0858542 1.7811723 2.4784874) with tilt (-3.1475422e-08 4.5189339e-06 -1.4246784e-08) triclinic box = (-3.0858542 -1.7816191 -2.4784874) to (3.0858542 1.7816191 2.4784874) with tilt (-3.1475422e-08 4.5189339e-06 -1.4246784e-08) triclinic box = (-3.0858542 -1.7816191 -2.479109) to (3.0858542 1.7816191 2.479109) with tilt (-3.1475422e-08 4.5189339e-06 -1.4246784e-08) triclinic box = (-3.0858542 -1.7816191 -2.479109) to (3.0858542 1.7816191 2.479109) with tilt (-3.1483317e-08 4.5189339e-06 -1.4246784e-08) triclinic box = (-3.0858542 -1.7816191 -2.479109) to (3.0858542 1.7816191 2.479109) with tilt (-3.1483317e-08 4.5200674e-06 -1.4246784e-08) triclinic box = (-3.0858542 -1.7816191 -2.479109) to (3.0858542 1.7816191 2.479109) with tilt (-3.1483317e-08 4.5200674e-06 -1.4250358e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083601 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001225364 estimated relative force accuracy = 3.6901471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.13644373 -4.3274895 7325.1569 7325.0028 7284.0716 -0.00094122444 -0.10973817 0.0034989181 -99.79428 7229.3677 7229.2157 7188.8197 -0.0009289163 -0.10830315 0.0034531637 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.086628 -1.7816191 -2.479109) to (3.086628 1.7816191 2.479109) with tilt (-3.1483317e-08 4.5200674e-06 -1.4250358e-08) triclinic box = (-3.086628 -1.7820658 -2.479109) to (3.086628 1.7820658 2.479109) with tilt (-3.1483317e-08 4.5200674e-06 -1.4250358e-08) triclinic box = (-3.086628 -1.7820658 -2.4797307) to (3.086628 1.7820658 2.4797307) with tilt (-3.1483317e-08 4.5200674e-06 -1.4250358e-08) triclinic box = (-3.086628 -1.7820658 -2.4797307) to (3.086628 1.7820658 2.4797307) with tilt (-3.1491211e-08 4.5200674e-06 -1.4250358e-08) triclinic box = (-3.086628 -1.7820658 -2.4797307) to (3.086628 1.7820658 2.4797307) with tilt (-3.1491211e-08 4.5212008e-06 -1.4250358e-08) triclinic box = (-3.086628 -1.7820658 -2.4797307) to (3.086628 1.7820658 2.4797307) with tilt (-3.1491211e-08 4.5212008e-06 -1.4253931e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082419 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257985 estimated relative force accuracy = 3.6914558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.1253529 -4.3275285 6414.5249 6414.3575 5992.7294 0.00043563194 -0.12157328 -0.0072791781 -99.795178 6330.6439 6330.4786 5914.364 0.0004299353 -0.1199835 -0.0071839903 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0874018 -1.7820658 -2.4797307) to (3.0874018 1.7820658 2.4797307) with tilt (-3.1491211e-08 4.5212008e-06 -1.4253931e-08) triclinic box = (-3.0874018 -1.7825126 -2.4797307) to (3.0874018 1.7825126 2.4797307) with tilt (-3.1491211e-08 4.5212008e-06 -1.4253931e-08) triclinic box = (-3.0874018 -1.7825126 -2.4803523) to (3.0874018 1.7825126 2.4803523) with tilt (-3.1491211e-08 4.5212008e-06 -1.4253931e-08) triclinic box = (-3.0874018 -1.7825126 -2.4803523) to (3.0874018 1.7825126 2.4803523) with tilt (-3.1499106e-08 4.5212008e-06 -1.4253931e-08) triclinic box = (-3.0874018 -1.7825126 -2.4803523) to (3.0874018 1.7825126 2.4803523) with tilt (-3.1499106e-08 4.5223342e-06 -1.4253931e-08) triclinic box = (-3.0874018 -1.7825126 -2.4803523) to (3.0874018 1.7825126 2.4803523) with tilt (-3.1499106e-08 4.5223342e-06 -1.4257504e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081237 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262338 estimated relative force accuracy = 3.6927665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.1142633 -4.3275491 5512.7715 5512.6089 4707.9794 0.0054426722 -0.11203979 -0.0032049471 -99.795654 5440.6824 5440.522 4646.4144 0.0053714998 -0.11057468 -0.0031630369 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0881756 -1.7825126 -2.4803523) to (3.0881756 1.7825126 2.4803523) with tilt (-3.1499106e-08 4.5223342e-06 -1.4257504e-08) triclinic box = (-3.0881756 -1.7829593 -2.4803523) to (3.0881756 1.7829593 2.4803523) with tilt (-3.1499106e-08 4.5223342e-06 -1.4257504e-08) triclinic box = (-3.0881756 -1.7829593 -2.4809739) to (3.0881756 1.7829593 2.4809739) with tilt (-3.1499106e-08 4.5223342e-06 -1.4257504e-08) triclinic box = (-3.0881756 -1.7829593 -2.4809739) to (3.0881756 1.7829593 2.4809739) with tilt (-3.1507e-08 4.5223342e-06 -1.4257504e-08) triclinic box = (-3.0881756 -1.7829593 -2.4809739) to (3.0881756 1.7829593 2.4809739) with tilt (-3.1507e-08 4.5234676e-06 -1.4257504e-08) triclinic box = (-3.0881756 -1.7829593 -2.4809739) to (3.0881756 1.7829593 2.4809739) with tilt (-3.1507e-08 4.5234676e-06 -1.4261078e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080055 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266697 estimated relative force accuracy = 3.6940794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.10317545 -4.3275687 4612.6427 4612.477 3425.6689 0.0058137347 -0.12070463 0.010858763 -99.796105 4552.3244 4552.1609 3380.8724 0.00573771 -0.11912621 0.010716766 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0889494 -1.7829593 -2.4809739) to (3.0889494 1.7829593 2.4809739) with tilt (-3.1507e-08 4.5234676e-06 -1.4261078e-08) triclinic box = (-3.0889494 -1.783406 -2.4809739) to (3.0889494 1.783406 2.4809739) with tilt (-3.1507e-08 4.5234676e-06 -1.4261078e-08) triclinic box = (-3.0889494 -1.783406 -2.4815956) to (3.0889494 1.783406 2.4815956) with tilt (-3.1507e-08 4.5234676e-06 -1.4261078e-08) triclinic box = (-3.0889494 -1.783406 -2.4815956) to (3.0889494 1.783406 2.4815956) with tilt (-3.1514895e-08 4.5234676e-06 -1.4261078e-08) triclinic box = (-3.0889494 -1.783406 -2.4815956) to (3.0889494 1.783406 2.4815956) with tilt (-3.1514895e-08 4.524601e-06 -1.4261078e-08) triclinic box = (-3.0889494 -1.783406 -2.4815956) to (3.0889494 1.783406 2.4815956) with tilt (-3.1514895e-08 4.524601e-06 -1.4264651e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078873 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271064 estimated relative force accuracy = 3.6953944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.092086575 -4.327589 3716.4928 3716.3045 2147.4289 0.0035001926 -0.10826727 0.0025905093 -99.796575 3667.8932 3667.7074 2119.3475 0.0034544215 -0.10685149 0.0025566339 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0897232 -1.783406 -2.4815956) to (3.0897232 1.783406 2.4815956) with tilt (-3.1514895e-08 4.524601e-06 -1.4264651e-08) triclinic box = (-3.0897232 -1.7838528 -2.4815956) to (3.0897232 1.7838528 2.4815956) with tilt (-3.1514895e-08 4.524601e-06 -1.4264651e-08) triclinic box = (-3.0897232 -1.7838528 -2.4822172) to (3.0897232 1.7838528 2.4822172) with tilt (-3.1514895e-08 4.524601e-06 -1.4264651e-08) triclinic box = (-3.0897232 -1.7838528 -2.4822172) to (3.0897232 1.7838528 2.4822172) with tilt (-3.1522789e-08 4.524601e-06 -1.4264651e-08) triclinic box = (-3.0897232 -1.7838528 -2.4822172) to (3.0897232 1.7838528 2.4822172) with tilt (-3.1522789e-08 4.5257344e-06 -1.4264651e-08) triclinic box = (-3.0897232 -1.7838528 -2.4822172) to (3.0897232 1.7838528 2.4822172) with tilt (-3.1522789e-08 4.5257344e-06 -1.4268224e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077692 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275437 estimated relative force accuracy = 3.6967114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.080998199 -4.327604 2824.7903 2824.6119 872.45238 0.0023900216 -0.11597314 0.0027757659 -99.796919 2787.8513 2787.6752 861.04356 0.0023587679 -0.11445659 0.002739468 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.090497 -1.7838528 -2.4822172) to (3.090497 1.7838528 2.4822172) with tilt (-3.1522789e-08 4.5257344e-06 -1.4268224e-08) triclinic box = (-3.090497 -1.7842995 -2.4822172) to (3.090497 1.7842995 2.4822172) with tilt (-3.1522789e-08 4.5257344e-06 -1.4268224e-08) triclinic box = (-3.090497 -1.7842995 -2.4828389) to (3.090497 1.7842995 2.4828389) with tilt (-3.1522789e-08 4.5257344e-06 -1.4268224e-08) triclinic box = (-3.090497 -1.7842995 -2.4828389) to (3.090497 1.7842995 2.4828389) with tilt (-3.1530684e-08 4.5257344e-06 -1.4268224e-08) triclinic box = (-3.090497 -1.7842995 -2.4828389) to (3.090497 1.7842995 2.4828389) with tilt (-3.1530684e-08 4.5268679e-06 -1.4268224e-08) triclinic box = (-3.090497 -1.7842995 -2.4828389) to (3.090497 1.7842995 2.4828389) with tilt (-3.1530684e-08 4.5268679e-06 -1.4271797e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076511 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279818 estimated relative force accuracy = 3.6980306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.069911734 -4.3276123 1937.9316 1937.7582 -397.46312 0.0036812804 -0.11483381 0.0045390287 -99.797111 1912.5898 1912.4187 -392.2656 0.0036331413 -0.11333216 0.004479673 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0912707 -1.7842995 -2.4828389) to (3.0912707 1.7842995 2.4828389) with tilt (-3.1530684e-08 4.5268679e-06 -1.4271797e-08) triclinic box = (-3.0912707 -1.7847463 -2.4828389) to (3.0912707 1.7847463 2.4828389) with tilt (-3.1530684e-08 4.5268679e-06 -1.4271797e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1530684e-08 4.5268679e-06 -1.4271797e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5268679e-06 -1.4271797e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5280013e-06 -1.4271797e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5280013e-06 -1.4275371e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075329 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284205 estimated relative force accuracy = 3.6993519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.058825525 -4.3276136 1056.0336 1055.9057 -1663.1439 -0.003598464 -0.1153518 -0.0011682315 -99.79714 1042.2241 1042.0979 -1641.3954 -0.0035514079 -0.11384337 -0.0011529548 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0920445 -1.7847463 -2.4834605) to (3.0920445 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5280013e-06 -1.4275371e-08) triclinic box = (-3.0920445 -1.785193 -2.4834605) to (3.0920445 1.785193 2.4834605) with tilt (-3.1538578e-08 4.5280013e-06 -1.4275371e-08) triclinic box = (-3.0920445 -1.785193 -2.4840822) to (3.0920445 1.785193 2.4840822) with tilt (-3.1538578e-08 4.5280013e-06 -1.4275371e-08) triclinic box = (-3.0920445 -1.785193 -2.4840822) to (3.0920445 1.785193 2.4840822) with tilt (-3.1546473e-08 4.5280013e-06 -1.4275371e-08) triclinic box = (-3.0920445 -1.785193 -2.4840822) to (3.0920445 1.785193 2.4840822) with tilt (-3.1546473e-08 4.5291347e-06 -1.4275371e-08) triclinic box = (-3.0920445 -1.785193 -2.4840822) to (3.0920445 1.785193 2.4840822) with tilt (-3.1546473e-08 4.5291347e-06 -1.4278944e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074148 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000122886 estimated relative force accuracy = 3.7006753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.047738963 -4.3276129 177.92544 177.75689 -2925.2111 0.0068950751 -0.11319229 -0.0013229796 -99.797124 175.59875 175.43241 -2886.9589 0.0068049101 -0.11171211 -0.0013056793 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0928183 -1.785193 -2.4840822) to (3.0928183 1.785193 2.4840822) with tilt (-3.1546473e-08 4.5291347e-06 -1.4278944e-08) triclinic box = (-3.0928183 -1.7856398 -2.4840822) to (3.0928183 1.7856398 2.4840822) with tilt (-3.1546473e-08 4.5291347e-06 -1.4278944e-08) triclinic box = (-3.0928183 -1.7856398 -2.4847038) to (3.0928183 1.7856398 2.4847038) with tilt (-3.1546473e-08 4.5291347e-06 -1.4278944e-08) triclinic box = (-3.0928183 -1.7856398 -2.4847038) to (3.0928183 1.7856398 2.4847038) with tilt (-3.1554367e-08 4.5291347e-06 -1.4278944e-08) triclinic box = (-3.0928183 -1.7856398 -2.4847038) to (3.0928183 1.7856398 2.4847038) with tilt (-3.1554367e-08 4.5302681e-06 -1.4278944e-08) triclinic box = (-3.0928183 -1.7856398 -2.4847038) to (3.0928183 1.7856398 2.4847038) with tilt (-3.1554367e-08 4.5302681e-06 -1.4282517e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072968 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293001 estimated relative force accuracy = 3.7020008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.036652933 -4.3275963 -692.71141 -692.89799 -4177.819 0.0047859052 -0.11175569 -4.1060971e-05 -99.796742 -683.653 -683.83715 -4123.1868 0.0047233212 -0.11029429 -4.0524028e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0935921 -1.7856398 -2.4847038) to (3.0935921 1.7856398 2.4847038) with tilt (-3.1554367e-08 4.5302681e-06 -1.4282517e-08) triclinic box = (-3.0935921 -1.7860865 -2.4847038) to (3.0935921 1.7860865 2.4847038) with tilt (-3.1554367e-08 4.5302681e-06 -1.4282517e-08) triclinic box = (-3.0935921 -1.7860865 -2.4853254) to (3.0935921 1.7860865 2.4853254) with tilt (-3.1554367e-08 4.5302681e-06 -1.4282517e-08) triclinic box = (-3.0935921 -1.7860865 -2.4853254) to (3.0935921 1.7860865 2.4853254) with tilt (-3.1562262e-08 4.5302681e-06 -1.4282517e-08) triclinic box = (-3.0935921 -1.7860865 -2.4853254) to (3.0935921 1.7860865 2.4853254) with tilt (-3.1562262e-08 4.5314015e-06 -1.4282517e-08) triclinic box = (-3.0935921 -1.7860865 -2.4853254) to (3.0935921 1.7860865 2.4853254) with tilt (-3.1562262e-08 4.5314015e-06 -1.4286091e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071787 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001229741 estimated relative force accuracy = 3.7033284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.025568685 -4.3275814 -1561.0582 -1561.211 -5431.0411 0.0037058324 -0.10018098 0.0058386778 -99.796398 -1540.6446 -1540.7955 -5360.0208 0.0036573722 -0.098870944 0.005762327 Loop time of 3.4e-07 on 1 procs for 0 steps with 10 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 | | 3.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0943659 -1.7860865 -2.4853254) to (3.0943659 1.7860865 2.4853254) with tilt (-3.1562262e-08 4.5314015e-06 -1.4286091e-08) triclinic box = (-3.0943659 -1.7865333 -2.4853254) to (3.0943659 1.7865333 2.4853254) with tilt (-3.1562262e-08 4.5314015e-06 -1.4286091e-08) triclinic box = (-3.0943659 -1.7865333 -2.4859471) to (3.0943659 1.7865333 2.4859471) with tilt (-3.1562262e-08 4.5314015e-06 -1.4286091e-08) triclinic box = (-3.0943659 -1.7865333 -2.4859471) to (3.0943659 1.7865333 2.4859471) with tilt (-3.1570156e-08 4.5314015e-06 -1.4286091e-08) triclinic box = (-3.0943659 -1.7865333 -2.4859471) to (3.0943659 1.7865333 2.4859471) with tilt (-3.1570156e-08 4.5325349e-06 -1.4286091e-08) triclinic box = (-3.0943659 -1.7865333 -2.4859471) to (3.0943659 1.7865333 2.4859471) with tilt (-3.1570156e-08 4.5325349e-06 -1.4289664e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070606 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012301825 estimated relative force accuracy = 3.7046581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.014484729 -4.327565 -2425.5221 -2425.6999 -6680.9586 0.0026790462 -0.10348661 0.0097810583 -99.79602 -2393.8042 -2393.9796 -6593.5935 0.002644013 -0.10213335 0.009653154 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5332 ave 5332 max 5332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5332 Ave neighs/atom = 533.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0951397 -1.7865333 -2.4859471) to (3.0951397 1.7865333 2.4859471) with tilt (-3.1570156e-08 4.5325349e-06 -1.4289664e-08) triclinic box = (-3.0951397 -1.78698 -2.4859471) to (3.0951397 1.78698 2.4859471) with tilt (-3.1570156e-08 4.5325349e-06 -1.4289664e-08) triclinic box = (-3.0951397 -1.78698 -2.4865687) to (3.0951397 1.78698 2.4865687) with tilt (-3.1570156e-08 4.5325349e-06 -1.4289664e-08) triclinic box = (-3.0951397 -1.78698 -2.4865687) to (3.0951397 1.78698 2.4865687) with tilt (-3.1578051e-08 4.5325349e-06 -1.4289664e-08) triclinic box = (-3.0951397 -1.78698 -2.4865687) to (3.0951397 1.78698 2.4865687) with tilt (-3.1578051e-08 4.5336684e-06 -1.4289664e-08) triclinic box = (-3.0951397 -1.78698 -2.4865687) to (3.0951397 1.78698 2.4865687) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069426 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306247 estimated relative force accuracy = 3.7059899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.0034584194 -4.3275424 -3285.2279 -3285.4115 -7926.4968 0.0049543654 -0.1161115 -0.0036407293 -99.795499 -3242.2678 -3242.449 -7822.8441 0.0048895785 -0.11459314 -0.0035931205 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5332 ave 5332 max 5332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5332 Ave neighs/atom = 533.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0959135 -1.78698 -2.4865687) to (3.0959135 1.78698 2.4865687) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.0959135 -1.7874268 -2.4865687) to (3.0959135 1.7874268 2.4865687) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.0959135 -1.7874268 -2.4871904) to (3.0959135 1.7874268 2.4871904) with tilt (-3.1578051e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.0959135 -1.7874268 -2.4871904) to (3.0959135 1.7874268 2.4871904) with tilt (-3.1585946e-08 4.5336684e-06 -1.4293237e-08) triclinic box = (-3.0959135 -1.7874268 -2.4871904) to (3.0959135 1.7874268 2.4871904) with tilt (-3.1585946e-08 4.5348018e-06 -1.4293237e-08) triclinic box = (-3.0959135 -1.7874268 -2.4871904) to (3.0959135 1.7874268 2.4871904) with tilt (-3.1585946e-08 4.5348018e-06 -1.4296811e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068246 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012310677 estimated relative force accuracy = 3.7073238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.0076830111 -4.3275159 -4140.5367 -4140.6765 -9167.9289 0.0046909472 -0.10348537 -0.0024056796 -99.794889 -4086.392 -4086.53 -9048.0423 0.004629605 -0.10213212 -0.0023742211 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5332 ave 5332 max 5332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5332 Ave neighs/atom = 533.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0966872 -1.7874268 -2.4871904) to (3.0966872 1.7874268 2.4871904) with tilt (-3.1585946e-08 4.5348018e-06 -1.4296811e-08) triclinic box = (-3.0966872 -1.7878735 -2.4871904) to (3.0966872 1.7878735 2.4871904) with tilt (-3.1585946e-08 4.5348018e-06 -1.4296811e-08) triclinic box = (-3.0966872 -1.7878735 -2.487812) to (3.0966872 1.7878735 2.487812) with tilt (-3.1585946e-08 4.5348018e-06 -1.4296811e-08) triclinic box = (-3.0966872 -1.7878735 -2.487812) to (3.0966872 1.7878735 2.487812) with tilt (-3.159384e-08 4.5348018e-06 -1.4296811e-08) triclinic box = (-3.0966872 -1.7878735 -2.487812) to (3.0966872 1.7878735 2.487812) with tilt (-3.159384e-08 4.5359352e-06 -1.4296811e-08) triclinic box = (-3.0966872 -1.7878735 -2.487812) to (3.0966872 1.7878735 2.487812) with tilt (-3.159384e-08 4.5359352e-06 -1.4300384e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067066 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012315113 estimated relative force accuracy = 3.7086598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.018764735 -4.32748 -4991.0067 -4991.1812 -10405.205 0.0035814223 -0.10937855 0.00079531368 -99.794061 -4925.7406 -4925.9129 -10269.139 0.003534589 -0.10794824 0.00078491357 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.097461 -1.7878735 -2.487812) to (3.097461 1.7878735 2.487812) with tilt (-3.159384e-08 4.5359352e-06 -1.4300384e-08) triclinic box = (-3.097461 -1.7883202 -2.487812) to (3.097461 1.7883202 2.487812) with tilt (-3.159384e-08 4.5359352e-06 -1.4300384e-08) triclinic box = (-3.097461 -1.7883202 -2.4884336) to (3.097461 1.7883202 2.4884336) with tilt (-3.159384e-08 4.5359352e-06 -1.4300384e-08) triclinic box = (-3.097461 -1.7883202 -2.4884336) to (3.097461 1.7883202 2.4884336) with tilt (-3.1601735e-08 4.5359352e-06 -1.4300384e-08) triclinic box = (-3.097461 -1.7883202 -2.4884336) to (3.097461 1.7883202 2.4884336) with tilt (-3.1601735e-08 4.5370686e-06 -1.4300384e-08) triclinic box = (-3.097461 -1.7883202 -2.4884336) to (3.097461 1.7883202 2.4884336) with tilt (-3.1601735e-08 4.5370686e-06 -1.4303957e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065886 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012319557 estimated relative force accuracy = 3.7099979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.029847234 -4.3274442 -5837.9169 -5838.0817 -11638.758 0.0033617259 -0.10473327 0.0018897715 -99.793235 -5761.576 -5761.7386 -11486.561 0.0033177655 -0.10336371 0.0018650595 Loop time of 4.11e-07 on 1 procs for 0 steps with 10 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 | | 4.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0982348 -1.7883202 -2.4884336) to (3.0982348 1.7883202 2.4884336) with tilt (-3.1601735e-08 4.5370686e-06 -1.4303957e-08) triclinic box = (-3.0982348 -1.788767 -2.4884336) to (3.0982348 1.788767 2.4884336) with tilt (-3.1601735e-08 4.5370686e-06 -1.4303957e-08) triclinic box = (-3.0982348 -1.788767 -2.4890553) to (3.0982348 1.788767 2.4890553) with tilt (-3.1601735e-08 4.5370686e-06 -1.4303957e-08) triclinic box = (-3.0982348 -1.788767 -2.4890553) to (3.0982348 1.788767 2.4890553) with tilt (-3.1609629e-08 4.5370686e-06 -1.4303957e-08) triclinic box = (-3.0982348 -1.788767 -2.4890553) to (3.0982348 1.788767 2.4890553) with tilt (-3.1609629e-08 4.538202e-06 -1.4303957e-08) triclinic box = (-3.0982348 -1.788767 -2.4890553) to (3.0982348 1.788767 2.4890553) with tilt (-3.1609629e-08 4.538202e-06 -1.4307531e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064706 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012324007 estimated relative force accuracy = 3.7113381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.040928601 -4.3274034 -6679.9775 -6680.1124 -12868.488 0.0047798549 -0.1130917 0.0012674164 -99.792294 -6592.6252 -6592.7583 -12700.21 0.00471735 -0.11161283 0.0012508427 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0990086 -1.788767 -2.4890553) to (3.0990086 1.788767 2.4890553) with tilt (-3.1609629e-08 4.538202e-06 -1.4307531e-08) triclinic box = (-3.0990086 -1.7892137 -2.4890553) to (3.0990086 1.7892137 2.4890553) with tilt (-3.1609629e-08 4.538202e-06 -1.4307531e-08) triclinic box = (-3.0990086 -1.7892137 -2.4896769) to (3.0990086 1.7892137 2.4896769) with tilt (-3.1609629e-08 4.538202e-06 -1.4307531e-08) triclinic box = (-3.0990086 -1.7892137 -2.4896769) to (3.0990086 1.7892137 2.4896769) with tilt (-3.1617524e-08 4.538202e-06 -1.4307531e-08) triclinic box = (-3.0990086 -1.7892137 -2.4896769) to (3.0990086 1.7892137 2.4896769) with tilt (-3.1617524e-08 4.5393354e-06 -1.4307531e-08) triclinic box = (-3.0990086 -1.7892137 -2.4896769) to (3.0990086 1.7892137 2.4896769) with tilt (-3.1617524e-08 4.5393354e-06 -1.4311104e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063526 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012328464 estimated relative force accuracy = 3.7126804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.052009038 -4.3273518 -7517.0994 -7517.2762 -14093.622 0.0057563195 -0.11133124 0.0065294784 -99.791103 -7418.8003 -7418.9748 -13909.324 0.0056810457 -0.10987539 0.0064440941 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 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 | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0997824 -1.7892137 -2.4896769) to (3.0997824 1.7892137 2.4896769) with tilt (-3.1617524e-08 4.5393354e-06 -1.4311104e-08) triclinic box = (-3.0997824 -1.7896605 -2.4896769) to (3.0997824 1.7896605 2.4896769) with tilt (-3.1617524e-08 4.5393354e-06 -1.4311104e-08) triclinic box = (-3.0997824 -1.7896605 -2.4902986) to (3.0997824 1.7896605 2.4902986) with tilt (-3.1617524e-08 4.5393354e-06 -1.4311104e-08) triclinic box = (-3.0997824 -1.7896605 -2.4902986) to (3.0997824 1.7896605 2.4902986) with tilt (-3.1625418e-08 4.5393354e-06 -1.4311104e-08) triclinic box = (-3.0997824 -1.7896605 -2.4902986) to (3.0997824 1.7896605 2.4902986) with tilt (-3.1625418e-08 4.5404689e-06 -1.4311104e-08) triclinic box = (-3.0997824 -1.7896605 -2.4902986) to (3.0997824 1.7896605 2.4902986) with tilt (-3.1625418e-08 4.5404689e-06 -1.4314677e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31062347 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012332928 estimated relative force accuracy = 3.7140248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.063088959 -4.3273028 -8351.2209 -8351.3766 -15315.313 0.00075112324 -0.10831636 0.0029885293 -99.789973 -8242.0142 -8242.1679 -15115.039 0.000741301 -0.10689993 0.0029494491 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1005562 -1.7896605 -2.4902986) to (3.1005562 1.7896605 2.4902986) with tilt (-3.1625418e-08 4.5404689e-06 -1.4314677e-08) triclinic box = (-3.1005562 -1.7901072 -2.4902986) to (3.1005562 1.7901072 2.4902986) with tilt (-3.1625418e-08 4.5404689e-06 -1.4314677e-08) triclinic box = (-3.1005562 -1.7901072 -2.4909202) to (3.1005562 1.7901072 2.4909202) with tilt (-3.1625418e-08 4.5404689e-06 -1.4314677e-08) triclinic box = (-3.1005562 -1.7901072 -2.4909202) to (3.1005562 1.7901072 2.4909202) with tilt (-3.1633313e-08 4.5404689e-06 -1.4314677e-08) triclinic box = (-3.1005562 -1.7901072 -2.4909202) to (3.1005562 1.7901072 2.4909202) with tilt (-3.1633313e-08 4.5416023e-06 -1.4314677e-08) triclinic box = (-3.1005562 -1.7901072 -2.4909202) to (3.1005562 1.7901072 2.4909202) with tilt (-3.1633313e-08 4.5416023e-06 -1.431825e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31061168 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000123374 estimated relative force accuracy = 3.7153712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.074169122 -4.3272417 -9179.8583 -9180.0095 -16532.794 0.0023835285 -0.11428678 -0.0042509847 -99.788565 -9059.8157 -9059.9649 -16316.599 0.0023523598 -0.11279228 -0.0041953957 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1013299 -1.7901072 -2.4909202) to (3.1013299 1.7901072 2.4909202) with tilt (-3.1633313e-08 4.5416023e-06 -1.431825e-08) triclinic box = (-3.1013299 -1.790554 -2.4909202) to (3.1013299 1.790554 2.4909202) with tilt (-3.1633313e-08 4.5416023e-06 -1.431825e-08) triclinic box = (-3.1013299 -1.790554 -2.4915419) to (3.1013299 1.790554 2.4915419) with tilt (-3.1633313e-08 4.5416023e-06 -1.431825e-08) triclinic box = (-3.1013299 -1.790554 -2.4915419) to (3.1013299 1.790554 2.4915419) with tilt (-3.1641207e-08 4.5416023e-06 -1.431825e-08) triclinic box = (-3.1013299 -1.790554 -2.4915419) to (3.1013299 1.790554 2.4915419) with tilt (-3.1641207e-08 4.5427357e-06 -1.431825e-08) triclinic box = (-3.1013299 -1.790554 -2.4915419) to (3.1013299 1.790554 2.4915419) with tilt (-3.1641207e-08 4.5427357e-06 -1.4321824e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31059989 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012341878 estimated relative force accuracy = 3.7167198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.085248301 -4.3271802 -10004.361 -10004.542 -17746.54 0.0010486436 -0.10974674 0.0025259967 -99.787147 -9873.5366 -9873.7148 -17514.473 0.0010349308 -0.10831161 0.0024929649 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1021037 -1.790554 -2.4915419) to (3.1021037 1.790554 2.4915419) with tilt (-3.1641207e-08 4.5427357e-06 -1.4321824e-08) triclinic box = (-3.1021037 -1.7910007 -2.4915419) to (3.1021037 1.7910007 2.4915419) with tilt (-3.1641207e-08 4.5427357e-06 -1.4321824e-08) triclinic box = (-3.1021037 -1.7910007 -2.4921635) to (3.1021037 1.7910007 2.4921635) with tilt (-3.1641207e-08 4.5427357e-06 -1.4321824e-08) triclinic box = (-3.1021037 -1.7910007 -2.4921635) to (3.1021037 1.7910007 2.4921635) with tilt (-3.1649102e-08 4.5427357e-06 -1.4321824e-08) triclinic box = (-3.1021037 -1.7910007 -2.4921635) to (3.1021037 1.7910007 2.4921635) with tilt (-3.1649102e-08 4.5438691e-06 -1.4321824e-08) triclinic box = (-3.1021037 -1.7910007 -2.4921635) to (3.1021037 1.7910007 2.4921635) with tilt (-3.1649102e-08 4.5438691e-06 -1.4325397e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3105881 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012346363 estimated relative force accuracy = 3.7180705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.096326195 -4.3271134 -10825.061 -10825.228 -18956.447 0.0090262864 -0.11202919 0.0022148612 -99.785606 -10683.505 -10683.67 -18708.559 0.0089082521 -0.11056421 0.0021858981 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1028775 -1.7910007 -2.4921635) to (3.1028775 1.7910007 2.4921635) with tilt (-3.1649102e-08 4.5438691e-06 -1.4325397e-08) triclinic box = (-3.1028775 -1.7914475 -2.4921635) to (3.1028775 1.7914475 2.4921635) with tilt (-3.1649102e-08 4.5438691e-06 -1.4325397e-08) triclinic box = (-3.1028775 -1.7914475 -2.4927851) to (3.1028775 1.7914475 2.4927851) with tilt (-3.1649102e-08 4.5438691e-06 -1.4325397e-08) triclinic box = (-3.1028775 -1.7914475 -2.4927851) to (3.1028775 1.7914475 2.4927851) with tilt (-3.1656996e-08 4.5438691e-06 -1.4325397e-08) triclinic box = (-3.1028775 -1.7914475 -2.4927851) to (3.1028775 1.7914475 2.4927851) with tilt (-3.1656996e-08 4.5450025e-06 -1.4325397e-08) triclinic box = (-3.1028775 -1.7914475 -2.4927851) to (3.1028775 1.7914475 2.4927851) with tilt (-3.1656996e-08 4.5450025e-06 -1.432897e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31057631 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012350855 estimated relative force accuracy = 3.7194233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.10740404 -4.3270381 -11641.133 -11641.295 -20162.046 0.0032987042 -0.10863125 -0.00069718023 -99.783869 -11488.905 -11489.065 -19898.393 0.0032555679 -0.10721071 -0.00068806339 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1036513 -1.7914475 -2.4927851) to (3.1036513 1.7914475 2.4927851) with tilt (-3.1656996e-08 4.5450025e-06 -1.432897e-08) triclinic box = (-3.1036513 -1.7918942 -2.4927851) to (3.1036513 1.7918942 2.4927851) with tilt (-3.1656996e-08 4.5450025e-06 -1.432897e-08) triclinic box = (-3.1036513 -1.7918942 -2.4934068) to (3.1036513 1.7918942 2.4934068) with tilt (-3.1656996e-08 4.5450025e-06 -1.432897e-08) triclinic box = (-3.1036513 -1.7918942 -2.4934068) to (3.1036513 1.7918942 2.4934068) with tilt (-3.1664891e-08 4.5450025e-06 -1.432897e-08) triclinic box = (-3.1036513 -1.7918942 -2.4934068) to (3.1036513 1.7918942 2.4934068) with tilt (-3.1664891e-08 4.5461359e-06 -1.432897e-08) triclinic box = (-3.1036513 -1.7918942 -2.4934068) to (3.1036513 1.7918942 2.4934068) with tilt (-3.1664891e-08 4.5461359e-06 -1.4332544e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31056452 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012355354 estimated relative force accuracy = 3.7207781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.1184816 -4.326965 -12452.76 -12452.916 -21364.288 0.0111295 -0.10656518 -0.00086127739 -99.782184 -12289.918 -12290.073 -21084.913 0.010983963 -0.10517165 -0.00085001469 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1044251 -1.7918942 -2.4934068) to (3.1044251 1.7918942 2.4934068) with tilt (-3.1664891e-08 4.5461359e-06 -1.4332544e-08) triclinic box = (-3.1044251 -1.7923409 -2.4934068) to (3.1044251 1.7923409 2.4934068) with tilt (-3.1664891e-08 4.5461359e-06 -1.4332544e-08) triclinic box = (-3.1044251 -1.7923409 -2.4940284) to (3.1044251 1.7923409 2.4940284) with tilt (-3.1664891e-08 4.5461359e-06 -1.4332544e-08) triclinic box = (-3.1044251 -1.7923409 -2.4940284) to (3.1044251 1.7923409 2.4940284) with tilt (-3.1672785e-08 4.5461359e-06 -1.4332544e-08) triclinic box = (-3.1044251 -1.7923409 -2.4940284) to (3.1044251 1.7923409 2.4940284) with tilt (-3.1672785e-08 4.5472694e-06 -1.4332544e-08) triclinic box = (-3.1044251 -1.7923409 -2.4940284) to (3.1044251 1.7923409 2.4940284) with tilt (-3.1672785e-08 4.5472694e-06 -1.4336117e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31055274 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001235986 estimated relative force accuracy = 3.7221351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.12955766 -4.3268793 -13260.194 -13260.345 -22562.249 0.011861816 -0.11011844 0.0036009775 -99.780207 -13086.794 -13086.943 -22267.208 0.011706702 -0.10867845 0.0035538885 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1051989 -1.7923409 -2.4940284) to (3.1051989 1.7923409 2.4940284) with tilt (-3.1672785e-08 4.5472694e-06 -1.4336117e-08) triclinic box = (-3.1051989 -1.7927877 -2.4940284) to (3.1051989 1.7927877 2.4940284) with tilt (-3.1672785e-08 4.5472694e-06 -1.4336117e-08) triclinic box = (-3.1051989 -1.7927877 -2.4946501) to (3.1051989 1.7927877 2.4946501) with tilt (-3.1672785e-08 4.5472694e-06 -1.4336117e-08) triclinic box = (-3.1051989 -1.7927877 -2.4946501) to (3.1051989 1.7927877 2.4946501) with tilt (-3.168068e-08 4.5472694e-06 -1.4336117e-08) triclinic box = (-3.1051989 -1.7927877 -2.4946501) to (3.1051989 1.7927877 2.4946501) with tilt (-3.168068e-08 4.5484028e-06 -1.4336117e-08) triclinic box = (-3.1051989 -1.7927877 -2.4946501) to (3.1051989 1.7927877 2.4946501) with tilt (-3.168068e-08 4.5484028e-06 -1.433969e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31054095 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012364373 estimated relative force accuracy = 3.7234941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.14063371 -4.326792 -14063.866 -14064.014 -23756.357 0.0026459342 -0.110857 -0.0084353601 -99.778194 -13879.956 -13880.103 -23445.702 0.002611334 -0.10940735 -0.0083250531 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1059727 -1.7927877 -2.4946501) to (3.1059727 1.7927877 2.4946501) with tilt (-3.168068e-08 4.5484028e-06 -1.433969e-08) triclinic box = (-3.1059727 -1.7932344 -2.4946501) to (3.1059727 1.7932344 2.4946501) with tilt (-3.168068e-08 4.5484028e-06 -1.433969e-08) triclinic box = (-3.1059727 -1.7932344 -2.4952717) to (3.1059727 1.7932344 2.4952717) with tilt (-3.168068e-08 4.5484028e-06 -1.433969e-08) triclinic box = (-3.1059727 -1.7932344 -2.4952717) to (3.1059727 1.7932344 2.4952717) with tilt (-3.1688574e-08 4.5484028e-06 -1.433969e-08) triclinic box = (-3.1059727 -1.7932344 -2.4952717) to (3.1059727 1.7932344 2.4952717) with tilt (-3.1688574e-08 4.5495362e-06 -1.433969e-08) triclinic box = (-3.1059727 -1.7932344 -2.4952717) to (3.1059727 1.7932344 2.4952717) with tilt (-3.1688574e-08 4.5495362e-06 -1.4343264e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31052917 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012368893 estimated relative force accuracy = 3.7248553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.15170911 -4.3267013 -14863.133 -14863.261 -24946.9 0.0056783587 -0.10876312 -0.0026930127 -99.776102 -14668.772 -14668.898 -24620.676 0.0056041043 -0.10734085 -0.0026577969 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1067464 -1.7932344 -2.4952717) to (3.1067464 1.7932344 2.4952717) with tilt (-3.1688574e-08 4.5495362e-06 -1.4343264e-08) triclinic box = (-3.1067464 -1.7936812 -2.4952717) to (3.1067464 1.7936812 2.4952717) with tilt (-3.1688574e-08 4.5495362e-06 -1.4343264e-08) triclinic box = (-3.1067464 -1.7936812 -2.4958934) to (3.1067464 1.7936812 2.4958934) with tilt (-3.1688574e-08 4.5495362e-06 -1.4343264e-08) triclinic box = (-3.1067464 -1.7936812 -2.4958934) to (3.1067464 1.7936812 2.4958934) with tilt (-3.1696469e-08 4.5495362e-06 -1.4343264e-08) triclinic box = (-3.1067464 -1.7936812 -2.4958934) to (3.1067464 1.7936812 2.4958934) with tilt (-3.1696469e-08 4.5506696e-06 -1.4343264e-08) triclinic box = (-3.1067464 -1.7936812 -2.4958934) to (3.1067464 1.7936812 2.4958934) with tilt (-3.1696469e-08 4.5506696e-06 -1.4346837e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31051739 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012373419 estimated relative force accuracy = 3.7262185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.16278502 -4.326602 -15658.041 -15658.164 -26133.268 0.010357009 -0.11688344 0.0030986669 -99.773813 -15453.285 -15453.407 -25791.531 0.010221574 -0.11535499 0.0030581464 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1075202 -1.7936812 -2.4958934) to (3.1075202 1.7936812 2.4958934) with tilt (-3.1696469e-08 4.5506696e-06 -1.4346837e-08) triclinic box = (-3.1075202 -1.7941279 -2.4958934) to (3.1075202 1.7941279 2.4958934) with tilt (-3.1696469e-08 4.5506696e-06 -1.4346837e-08) triclinic box = (-3.1075202 -1.7941279 -2.496515) to (3.1075202 1.7941279 2.496515) with tilt (-3.1696469e-08 4.5506696e-06 -1.4346837e-08) triclinic box = (-3.1075202 -1.7941279 -2.496515) to (3.1075202 1.7941279 2.496515) with tilt (-3.1704363e-08 4.5506696e-06 -1.4346837e-08) triclinic box = (-3.1075202 -1.7941279 -2.496515) to (3.1075202 1.7941279 2.496515) with tilt (-3.1704363e-08 4.551803e-06 -1.4346837e-08) triclinic box = (-3.1075202 -1.7941279 -2.496515) to (3.1075202 1.7941279 2.496515) with tilt (-3.1704363e-08 4.551803e-06 -1.435041e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31050561 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012377953 estimated relative force accuracy = 3.7275838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.1738587 -4.3265014 -16449.254 -16449.377 -27315.949 0.0031062841 -0.10177647 0.0048506035 -99.771493 -16234.151 -16234.273 -26958.746 0.003065664 -0.10044557 0.0047871735 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.108294 -1.7941279 -2.496515) to (3.108294 1.7941279 2.496515) with tilt (-3.1704363e-08 4.551803e-06 -1.435041e-08) triclinic box = (-3.108294 -1.7945747 -2.496515) to (3.108294 1.7945747 2.496515) with tilt (-3.1704363e-08 4.551803e-06 -1.435041e-08) triclinic box = (-3.108294 -1.7945747 -2.4971366) to (3.108294 1.7945747 2.4971366) with tilt (-3.1704363e-08 4.551803e-06 -1.435041e-08) triclinic box = (-3.108294 -1.7945747 -2.4971366) to (3.108294 1.7945747 2.4971366) with tilt (-3.1712258e-08 4.551803e-06 -1.435041e-08) triclinic box = (-3.108294 -1.7945747 -2.4971366) to (3.108294 1.7945747 2.4971366) with tilt (-3.1712258e-08 4.5529364e-06 -1.435041e-08) triclinic box = (-3.108294 -1.7945747 -2.4971366) to (3.108294 1.7945747 2.4971366) with tilt (-3.1712258e-08 4.5529364e-06 -1.4353984e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31049384 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012382494 estimated relative force accuracy = 3.7289512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.18493231 -4.3263947 -17235.963 -17236.131 -28495.05 -0.0010372122 -0.10689512 0.0044482956 -99.769033 -17010.573 -17010.739 -28122.428 -0.0010236489 -0.10549728 0.0043901264 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5272 ave 5272 max 5272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5272 Ave neighs/atom = 527.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1090678 -1.7945747 -2.4971366) to (3.1090678 1.7945747 2.4971366) with tilt (-3.1712258e-08 4.5529364e-06 -1.4353984e-08) triclinic box = (-3.1090678 -1.7950214 -2.4971366) to (3.1090678 1.7950214 2.4971366) with tilt (-3.1712258e-08 4.5529364e-06 -1.4353984e-08) triclinic box = (-3.1090678 -1.7950214 -2.4977583) to (3.1090678 1.7950214 2.4977583) with tilt (-3.1712258e-08 4.5529364e-06 -1.4353984e-08) triclinic box = (-3.1090678 -1.7950214 -2.4977583) to (3.1090678 1.7950214 2.4977583) with tilt (-3.1720152e-08 4.5529364e-06 -1.4353984e-08) triclinic box = (-3.1090678 -1.7950214 -2.4977583) to (3.1090678 1.7950214 2.4977583) with tilt (-3.1720152e-08 4.5540699e-06 -1.4353984e-08) triclinic box = (-3.1090678 -1.7950214 -2.4977583) to (3.1090678 1.7950214 2.4977583) with tilt (-3.1720152e-08 4.5540699e-06 -1.4357557e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31048206 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012387041 estimated relative force accuracy = 3.7303207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.19600665 -4.3262821 -18018.639 -18018.793 -29670.059 0.0049860853 -0.11209236 -0.0044566226 -99.766436 -17783.014 -17783.166 -29282.072 0.0049208836 -0.11062656 -0.0043983445 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1098416 -1.7950214 -2.4977583) to (3.1098416 1.7950214 2.4977583) with tilt (-3.1720152e-08 4.5540699e-06 -1.4357557e-08) triclinic box = (-3.1098416 -1.7954682 -2.4977583) to (3.1098416 1.7954682 2.4977583) with tilt (-3.1720152e-08 4.5540699e-06 -1.4357557e-08) triclinic box = (-3.1098416 -1.7954682 -2.4983799) to (3.1098416 1.7954682 2.4983799) with tilt (-3.1720152e-08 4.5540699e-06 -1.4357557e-08) triclinic box = (-3.1098416 -1.7954682 -2.4983799) to (3.1098416 1.7954682 2.4983799) with tilt (-3.1728047e-08 4.5540699e-06 -1.4357557e-08) triclinic box = (-3.1098416 -1.7954682 -2.4983799) to (3.1098416 1.7954682 2.4983799) with tilt (-3.1728047e-08 4.5552033e-06 -1.4357557e-08) triclinic box = (-3.1098416 -1.7954682 -2.4983799) to (3.1098416 1.7954682 2.4983799) with tilt (-3.1728047e-08 4.5552033e-06 -1.436113e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31047029 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012391596 estimated relative force accuracy = 3.7316923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.20707871 -4.3261673 -18797.279 -18797.436 -30841.722 0.0075994851 -0.10357428 0.0042869365 -99.763789 -18551.472 -18551.627 -30438.413 0.0075001086 -0.10221987 0.0042308774 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1106154 -1.7954682 -2.4983799) to (3.1106154 1.7954682 2.4983799) with tilt (-3.1728047e-08 4.5552033e-06 -1.436113e-08) triclinic box = (-3.1106154 -1.7959149 -2.4983799) to (3.1106154 1.7959149 2.4983799) with tilt (-3.1728047e-08 4.5552033e-06 -1.436113e-08) triclinic box = (-3.1106154 -1.7959149 -2.4990016) to (3.1106154 1.7959149 2.4990016) with tilt (-3.1728047e-08 4.5552033e-06 -1.436113e-08) triclinic box = (-3.1106154 -1.7959149 -2.4990016) to (3.1106154 1.7959149 2.4990016) with tilt (-3.1735941e-08 4.5552033e-06 -1.436113e-08) triclinic box = (-3.1106154 -1.7959149 -2.4990016) to (3.1106154 1.7959149 2.4990016) with tilt (-3.1735941e-08 4.5563367e-06 -1.436113e-08) triclinic box = (-3.1106154 -1.7959149 -2.4990016) to (3.1106154 1.7959149 2.4990016) with tilt (-3.1735941e-08 4.5563367e-06 -1.4364704e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31045851 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012396157 estimated relative force accuracy = 3.733066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 274 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0.21815019 -4.3260445 -19571.844 -19571.98 -32009.133 -0.00098533117 -0.10702319 0.0011498833 -99.760957 -19315.909 -19316.042 -31590.558 -0.00097244626 -0.10562368 0.0011348466 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5248 Ave neighs/atom = 524.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 147.64218268934180855 found at scale 0.99875000000000002665 at step number -5 Changing box ... triclinic box = (-3.0912707 -1.7959149 -2.4990016) to (3.0912707 1.7959149 2.4990016) with tilt (-3.1735941e-08 4.5563367e-06 -1.4364704e-08) triclinic box = (-3.0912707 -1.7847463 -2.4990016) to (3.0912707 1.7847463 2.4990016) with tilt (-3.1735941e-08 4.5563367e-06 -1.4364704e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1735941e-08 4.5563367e-06 -1.4364704e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5563367e-06 -1.4364704e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5280013e-06 -1.4364704e-08) triclinic box = (-3.0912707 -1.7847463 -2.4834605) to (3.0912707 1.7847463 2.4834605) with tilt (-3.1538578e-08 4.5280013e-06 -1.4275371e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075329 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284205 estimated relative force accuracy = 3.6993519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 274 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 274 0 -4.3276136 1056.0336 1055.9057 -1663.1439 -0.0035984622 -0.11535181 -0.001168229 -99.79714 1042.2241 1042.0979 -1641.3954 -0.003551406 -0.11384339 -0.0011529524 281 0 -4.3276249 520.2818 520.20384 -494.78697 -0.00069100203 -0.049823576 0.00089192875 -99.797402 513.47822 513.40128 -488.31678 -0.00068196598 -0.049172046 0.00088026523 Loop time of 0.0109527 on 1 procs for 7 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.7971400916771 -99.7974024324519 -99.7974024324519 Force two-norm initial, final = 3.6612298 1.5060148 Force max component initial, final = 2.8024243 0.9597634 Final line search alpha, max atom move = 5.0875169e-08 4.8828125e-08 Iterations, force evaluations = 7 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 21.23 Bond | 7.131e-06 | 7.131e-06 | 7.131e-06 | 0.0 | 0.07 Kspace | 0.0029446 | 0.0029446 | 0.0029446 | 0.0 | 26.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026494 | 0.00026494 | 0.00026494 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.053e-06 | 3.053e-06 | 3.053e-06 | 0.0 | 0.03 Other | | 0.005408 | | | 49.37 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 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) = 0.31075156 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284329 estimated relative force accuracy = 3.6993892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 281 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 281 0.07903292 -4.3276249 520.28217 520.20415 -607.91088 -0.00069104857 -0.052319935 0.00095549613 -99.797402 513.47857 513.40158 -599.96139 -0.00068201192 -0.051635761 0.00094300136 307 0.0043491789 -4.3276865 -1424.1493 -1424.2403 -7026.0245 0.0041229594 -0.070165312 0.0042812534 -99.798822 -1405.5261 -1405.6159 -6934.1471 0.0040690446 -0.069247779 0.0042252686 Loop time of 0.00648977 on 1 procs for 26 steps with 10 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.7974024287174 -99.7988100615696 -99.7988220172676 Force two-norm initial, final = 3.9180248 0.22401334 Force max component initial, final = 1.8225425 0.10029445 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025913 | 0.0025913 | 0.0025913 | 0.0 | 39.93 Bond | 8.127e-06 | 8.127e-06 | 8.127e-06 | 0.0 | 0.13 Kspace | 0.0035018 | 0.0035018 | 0.0035018 | 0.0 | 53.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032183 | 0.00032183 | 0.00032183 | 0.0 | 4.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.67e-05 | | | 1.03 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-3.0768917 -1.7853713 -2.4822033) to (3.0768917 1.7853713 2.4822033) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0768917 -1.7764445 -2.4822033) to (3.0768917 1.7764445 2.4822033) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0768917 -1.7764445 -2.4697922) to (3.0768917 1.7764445 2.4697922) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0768917 -1.7764445 -2.4697922) to (3.0768917 1.7764445 2.4697922) with tilt (-3.2801086e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0768917 -1.7764445 -2.4697922) to (3.0768917 1.7764445 2.4697922) with tilt (-3.2801086e-08 4.2444576e-06 -1.3959569e-08) triclinic box = (-3.0768917 -1.7764445 -2.4697922) to (3.0768917 1.7764445 2.4697922) with tilt (-3.2801086e-08 4.2444576e-06 -1.3889771e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098779 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197998 estimated relative force accuracy = 3.6733908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.22622497 -4.3269875 16848.414 16848.343 18926.199 -0.0019733227 -0.076374342 -0.0017500401 -99.782704 16628.092 16628.022 18678.706 -0.0019475181 -0.075375615 -0.0017271553 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0776648 -1.7764445 -2.4697922) to (3.0776648 1.7764445 2.4697922) with tilt (-3.2801086e-08 4.2444576e-06 -1.3889771e-08) triclinic box = (-3.0776648 -1.7768908 -2.4697922) to (3.0776648 1.7768908 2.4697922) with tilt (-3.2801086e-08 4.2444576e-06 -1.3889771e-08) triclinic box = (-3.0776648 -1.7768908 -2.4704128) to (3.0776648 1.7768908 2.4704128) with tilt (-3.2801086e-08 4.2444576e-06 -1.3889771e-08) triclinic box = (-3.0776648 -1.7768908 -2.4704128) to (3.0776648 1.7768908 2.4704128) with tilt (-3.2809328e-08 4.2444576e-06 -1.3889771e-08) triclinic box = (-3.0776648 -1.7768908 -2.4704128) to (3.0776648 1.7768908 2.4704128) with tilt (-3.2809328e-08 4.2455241e-06 -1.3889771e-08) triclinic box = (-3.0776648 -1.7768908 -2.4704128) to (3.0776648 1.7768908 2.4704128) with tilt (-3.2809328e-08 4.2455241e-06 -1.3893261e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097596 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202248 estimated relative force accuracy = 3.6746707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.21512679 -4.3270701 15889.877 15889.753 17587.898 0.0015897907 -0.075015992 0.0010598932 -99.784608 15682.089 15681.967 17357.906 0.0015690014 -0.074035028 0.0010460333 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784379 -1.7768908 -2.4704128) to (3.0784379 1.7768908 2.4704128) with tilt (-3.2809328e-08 4.2455241e-06 -1.3893261e-08) triclinic box = (-3.0784379 -1.7773371 -2.4704128) to (3.0784379 1.7773371 2.4704128) with tilt (-3.2809328e-08 4.2455241e-06 -1.3893261e-08) triclinic box = (-3.0784379 -1.7773371 -2.4710333) to (3.0784379 1.7773371 2.4710333) with tilt (-3.2809328e-08 4.2455241e-06 -1.3893261e-08) triclinic box = (-3.0784379 -1.7773371 -2.4710333) to (3.0784379 1.7773371 2.4710333) with tilt (-3.2817569e-08 4.2455241e-06 -1.3893261e-08) triclinic box = (-3.0784379 -1.7773371 -2.4710333) to (3.0784379 1.7773371 2.4710333) with tilt (-3.2817569e-08 4.2465905e-06 -1.3893261e-08) triclinic box = (-3.0784379 -1.7773371 -2.4710333) to (3.0784379 1.7773371 2.4710333) with tilt (-3.2817569e-08 4.2465905e-06 -1.3896751e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096414 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206505 estimated relative force accuracy = 3.6759527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.20402746 -4.3271507 14935.482 14935.42 16253.085 -0.0022048943 -0.087014568 -3.8965732e-06 -99.786465 14740.175 14740.113 16040.547 -0.0021760615 -0.085876702 -3.8456187e-06 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.079211 -1.7773371 -2.4710333) to (3.079211 1.7773371 2.4710333) with tilt (-3.2817569e-08 4.2465905e-06 -1.3896751e-08) triclinic box = (-3.079211 -1.7777835 -2.4710333) to (3.079211 1.7777835 2.4710333) with tilt (-3.2817569e-08 4.2465905e-06 -1.3896751e-08) triclinic box = (-3.079211 -1.7777835 -2.4716539) to (3.079211 1.7777835 2.4716539) with tilt (-3.2817569e-08 4.2465905e-06 -1.3896751e-08) triclinic box = (-3.079211 -1.7777835 -2.4716539) to (3.079211 1.7777835 2.4716539) with tilt (-3.2825811e-08 4.2465905e-06 -1.3896751e-08) triclinic box = (-3.079211 -1.7777835 -2.4716539) to (3.079211 1.7777835 2.4716539) with tilt (-3.2825811e-08 4.247657e-06 -1.3896751e-08) triclinic box = (-3.079211 -1.7777835 -2.4716539) to (3.079211 1.7777835 2.4716539) with tilt (-3.2825811e-08 4.247657e-06 -1.3900241e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095232 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210769 estimated relative force accuracy = 3.6772368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.19292825 -4.3272302 13985.758 13985.653 14922.777 0.0039257245 -0.09467997 -0.0013811205 -99.7883 13802.87 13802.766 14727.636 0.0038743888 -0.093441865 -0.0013630599 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0799841 -1.7777835 -2.4716539) to (3.0799841 1.7777835 2.4716539) with tilt (-3.2825811e-08 4.247657e-06 -1.3900241e-08) triclinic box = (-3.0799841 -1.7782298 -2.4716539) to (3.0799841 1.7782298 2.4716539) with tilt (-3.2825811e-08 4.247657e-06 -1.3900241e-08) triclinic box = (-3.0799841 -1.7782298 -2.4722744) to (3.0799841 1.7782298 2.4722744) with tilt (-3.2825811e-08 4.247657e-06 -1.3900241e-08) triclinic box = (-3.0799841 -1.7782298 -2.4722744) to (3.0799841 1.7782298 2.4722744) with tilt (-3.2834052e-08 4.247657e-06 -1.3900241e-08) triclinic box = (-3.0799841 -1.7782298 -2.4722744) to (3.0799841 1.7782298 2.4722744) with tilt (-3.2834052e-08 4.2487234e-06 -1.3900241e-08) triclinic box = (-3.0799841 -1.7782298 -2.4722744) to (3.0799841 1.7782298 2.4722744) with tilt (-3.2834052e-08 4.2487234e-06 -1.3903731e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094049 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001221504 estimated relative force accuracy = 3.678523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.18183187 -4.3272971 13041.739 13041.648 13597.722 0.0050192715 -0.077304455 -0.0018056513 -99.789842 12871.195 12871.105 13419.908 0.0049536358 -0.076293565 -0.0017820393 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807571 -1.7782298 -2.4722744) to (3.0807571 1.7782298 2.4722744) with tilt (-3.2834052e-08 4.2487234e-06 -1.3903731e-08) triclinic box = (-3.0807571 -1.7786762 -2.4722744) to (3.0807571 1.7786762 2.4722744) with tilt (-3.2834052e-08 4.2487234e-06 -1.3903731e-08) triclinic box = (-3.0807571 -1.7786762 -2.472895) to (3.0807571 1.7786762 2.472895) with tilt (-3.2834052e-08 4.2487234e-06 -1.3903731e-08) triclinic box = (-3.0807571 -1.7786762 -2.472895) to (3.0807571 1.7786762 2.472895) with tilt (-3.2842294e-08 4.2487234e-06 -1.3903731e-08) triclinic box = (-3.0807571 -1.7786762 -2.472895) to (3.0807571 1.7786762 2.472895) with tilt (-3.2842294e-08 4.2497898e-06 -1.3903731e-08) triclinic box = (-3.0807571 -1.7786762 -2.472895) to (3.0807571 1.7786762 2.472895) with tilt (-3.2842294e-08 4.2497898e-06 -1.3907221e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092867 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219318 estimated relative force accuracy = 3.6798113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.1707343 -4.3273609 12102.053 12101.965 12276.605 0.003865765 -0.066783187 -0.00070511737 -99.791315 11943.797 11943.711 12116.067 0.0038152134 -0.065909881 -0.00069589674 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815302 -1.7786762 -2.472895) to (3.0815302 1.7786762 2.472895) with tilt (-3.2842294e-08 4.2497898e-06 -1.3907221e-08) triclinic box = (-3.0815302 -1.7791225 -2.472895) to (3.0815302 1.7791225 2.472895) with tilt (-3.2842294e-08 4.2497898e-06 -1.3907221e-08) triclinic box = (-3.0815302 -1.7791225 -2.4735155) to (3.0815302 1.7791225 2.4735155) with tilt (-3.2842294e-08 4.2497898e-06 -1.3907221e-08) triclinic box = (-3.0815302 -1.7791225 -2.4735155) to (3.0815302 1.7791225 2.4735155) with tilt (-3.2850535e-08 4.2497898e-06 -1.3907221e-08) triclinic box = (-3.0815302 -1.7791225 -2.4735155) to (3.0815302 1.7791225 2.4735155) with tilt (-3.2850535e-08 4.2508563e-06 -1.3907221e-08) triclinic box = (-3.0815302 -1.7791225 -2.4735155) to (3.0815302 1.7791225 2.4735155) with tilt (-3.2850535e-08 4.2508563e-06 -1.3910711e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091685 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223603 estimated relative force accuracy = 3.6811018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.15963802 -4.3274247 11166.753 11166.646 10958.872 0.0020898983 -0.078763432 0.0047316076 -99.792785 11020.729 11020.623 10815.566 0.0020625693 -0.077733463 0.0046697337 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823033 -1.7791225 -2.4735155) to (3.0823033 1.7791225 2.4735155) with tilt (-3.2850535e-08 4.2508563e-06 -1.3910711e-08) triclinic box = (-3.0823033 -1.7795689 -2.4735155) to (3.0823033 1.7795689 2.4735155) with tilt (-3.2850535e-08 4.2508563e-06 -1.3910711e-08) triclinic box = (-3.0823033 -1.7795689 -2.4741361) to (3.0823033 1.7795689 2.4741361) with tilt (-3.2850535e-08 4.2508563e-06 -1.3910711e-08) triclinic box = (-3.0823033 -1.7795689 -2.4741361) to (3.0823033 1.7795689 2.4741361) with tilt (-3.2858777e-08 4.2508563e-06 -1.3910711e-08) triclinic box = (-3.0823033 -1.7795689 -2.4741361) to (3.0823033 1.7795689 2.4741361) with tilt (-3.2858777e-08 4.2519227e-06 -1.3910711e-08) triclinic box = (-3.0823033 -1.7795689 -2.4741361) to (3.0823033 1.7795689 2.4741361) with tilt (-3.2858777e-08 4.2519227e-06 -1.3914201e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227895 estimated relative force accuracy = 3.6823943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.14854168 -4.3274758 10237.066 10236.971 9646.8543 0.0036589579 -0.075665657 0.0042443877 -99.793963 10103.199 10103.104 9520.7049 0.0036111106 -0.074676197 0.004188885 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0830764 -1.7795689 -2.4741361) to (3.0830764 1.7795689 2.4741361) with tilt (-3.2858777e-08 4.2519227e-06 -1.3914201e-08) triclinic box = (-3.0830764 -1.7800152 -2.4741361) to (3.0830764 1.7800152 2.4741361) with tilt (-3.2858777e-08 4.2519227e-06 -1.3914201e-08) triclinic box = (-3.0830764 -1.7800152 -2.4747566) to (3.0830764 1.7800152 2.4747566) with tilt (-3.2858777e-08 4.2519227e-06 -1.3914201e-08) triclinic box = (-3.0830764 -1.7800152 -2.4747566) to (3.0830764 1.7800152 2.4747566) with tilt (-3.2867018e-08 4.2519227e-06 -1.3914201e-08) triclinic box = (-3.0830764 -1.7800152 -2.4747566) to (3.0830764 1.7800152 2.4747566) with tilt (-3.2867018e-08 4.2529892e-06 -1.3914201e-08) triclinic box = (-3.0830764 -1.7800152 -2.4747566) to (3.0830764 1.7800152 2.4747566) with tilt (-3.2867018e-08 4.2529892e-06 -1.391769e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089322 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232194 estimated relative force accuracy = 3.683689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.13744664 -4.3275234 9311.8497 9311.7687 8338.9607 0.0066103142 -0.079390268 -0.0019585404 -99.795061 9190.0811 9190.0012 8229.9144 0.0065238729 -0.078352103 -0.0019329291 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838495 -1.7800152 -2.4747566) to (3.0838495 1.7800152 2.4747566) with tilt (-3.2867018e-08 4.2529892e-06 -1.391769e-08) triclinic box = (-3.0838495 -1.7804615 -2.4747566) to (3.0838495 1.7804615 2.4747566) with tilt (-3.2867018e-08 4.2529892e-06 -1.391769e-08) triclinic box = (-3.0838495 -1.7804615 -2.4753772) to (3.0838495 1.7804615 2.4753772) with tilt (-3.2867018e-08 4.2529892e-06 -1.391769e-08) triclinic box = (-3.0838495 -1.7804615 -2.4753772) to (3.0838495 1.7804615 2.4753772) with tilt (-3.287526e-08 4.2529892e-06 -1.391769e-08) triclinic box = (-3.0838495 -1.7804615 -2.4753772) to (3.0838495 1.7804615 2.4753772) with tilt (-3.287526e-08 4.2540556e-06 -1.391769e-08) triclinic box = (-3.0838495 -1.7804615 -2.4753772) to (3.0838495 1.7804615 2.4753772) with tilt (-3.287526e-08 4.2540556e-06 -1.392118e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088141 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000122365 estimated relative force accuracy = 3.6849857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.12635251 -4.3275687 8391.0886 8391.0061 7034.3148 0.0057804125 -0.086793012 -0.0002925433 -99.796107 8281.3605 8281.2792 6942.3289 0.0057048236 -0.085658043 -0.00028871779 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0846226 -1.7804615 -2.4753772) to (3.0846226 1.7804615 2.4753772) with tilt (-3.287526e-08 4.2540556e-06 -1.392118e-08) triclinic box = (-3.0846226 -1.7809079 -2.4753772) to (3.0846226 1.7809079 2.4753772) with tilt (-3.287526e-08 4.2540556e-06 -1.392118e-08) triclinic box = (-3.0846226 -1.7809079 -2.4759977) to (3.0846226 1.7809079 2.4759977) with tilt (-3.287526e-08 4.2540556e-06 -1.392118e-08) triclinic box = (-3.0846226 -1.7809079 -2.4759977) to (3.0846226 1.7809079 2.4759977) with tilt (-3.2883501e-08 4.2540556e-06 -1.392118e-08) triclinic box = (-3.0846226 -1.7809079 -2.4759977) to (3.0846226 1.7809079 2.4759977) with tilt (-3.2883501e-08 4.2551221e-06 -1.392118e-08) triclinic box = (-3.0846226 -1.7809079 -2.4759977) to (3.0846226 1.7809079 2.4759977) with tilt (-3.2883501e-08 4.2551221e-06 -1.392467e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086959 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240813 estimated relative force accuracy = 3.6862846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.11525744 -4.3276062 7475.1102 7475.0028 5735.0021 -0.0015501133 -0.072382701 -0.005564665 -99.796971 7377.3601 7377.2542 5660.007 -0.0015298428 -0.071436171 -0.0054918974 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0853957 -1.7809079 -2.4759977) to (3.0853957 1.7809079 2.4759977) with tilt (-3.2883501e-08 4.2551221e-06 -1.392467e-08) triclinic box = (-3.0853957 -1.7813542 -2.4759977) to (3.0853957 1.7813542 2.4759977) with tilt (-3.2883501e-08 4.2551221e-06 -1.392467e-08) triclinic box = (-3.0853957 -1.7813542 -2.4766183) to (3.0853957 1.7813542 2.4766183) with tilt (-3.2883501e-08 4.2551221e-06 -1.392467e-08) triclinic box = (-3.0853957 -1.7813542 -2.4766183) to (3.0853957 1.7813542 2.4766183) with tilt (-3.2891743e-08 4.2551221e-06 -1.392467e-08) triclinic box = (-3.0853957 -1.7813542 -2.4766183) to (3.0853957 1.7813542 2.4766183) with tilt (-3.2891743e-08 4.2561885e-06 -1.392467e-08) triclinic box = (-3.0853957 -1.7813542 -2.4766183) to (3.0853957 1.7813542 2.4766183) with tilt (-3.2891743e-08 4.2561885e-06 -1.392816e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085778 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012245134 estimated relative force accuracy = 3.6875856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.10416462 -4.3276352 6564.8236 6564.7671 4440.3477 0.0071619914 -0.078754491 0.0039464296 -99.79764 6478.9771 6478.9214 4382.2825 0.007068336 -0.077724639 0.0038948232 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0861688 -1.7813542 -2.4766183) to (3.0861688 1.7813542 2.4766183) with tilt (-3.2891743e-08 4.2561885e-06 -1.392816e-08) triclinic box = (-3.0861688 -1.7818006 -2.4766183) to (3.0861688 1.7818006 2.4766183) with tilt (-3.2891743e-08 4.2561885e-06 -1.392816e-08) triclinic box = (-3.0861688 -1.7818006 -2.4772389) to (3.0861688 1.7818006 2.4772389) with tilt (-3.2891743e-08 4.2561885e-06 -1.392816e-08) triclinic box = (-3.0861688 -1.7818006 -2.4772389) to (3.0861688 1.7818006 2.4772389) with tilt (-3.2899984e-08 4.2561885e-06 -1.392816e-08) triclinic box = (-3.0861688 -1.7818006 -2.4772389) to (3.0861688 1.7818006 2.4772389) with tilt (-3.2899984e-08 4.257255e-06 -1.392816e-08) triclinic box = (-3.0861688 -1.7818006 -2.4772389) to (3.0861688 1.7818006 2.4772389) with tilt (-3.2899984e-08 4.257255e-06 -1.393165e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084597 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249461 estimated relative force accuracy = 3.6888887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.093071646 -4.327665 5657.8622 5657.7714 3148.4907 -0.00087106315 -0.077719807 -0.00055078776 -99.798326 5583.8758 5583.7862 3107.3187 -0.00085967249 -0.076703486 -0.00054358525 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869418 -1.7818006 -2.4772389) to (3.0869418 1.7818006 2.4772389) with tilt (-3.2899984e-08 4.257255e-06 -1.393165e-08) triclinic box = (-3.0869418 -1.7822469 -2.4772389) to (3.0869418 1.7822469 2.4772389) with tilt (-3.2899984e-08 4.257255e-06 -1.393165e-08) triclinic box = (-3.0869418 -1.7822469 -2.4778594) to (3.0869418 1.7822469 2.4778594) with tilt (-3.2899984e-08 4.257255e-06 -1.393165e-08) triclinic box = (-3.0869418 -1.7822469 -2.4778594) to (3.0869418 1.7822469 2.4778594) with tilt (-3.2908226e-08 4.257255e-06 -1.393165e-08) triclinic box = (-3.0869418 -1.7822469 -2.4778594) to (3.0869418 1.7822469 2.4778594) with tilt (-3.2908226e-08 4.2583214e-06 -1.393165e-08) triclinic box = (-3.0869418 -1.7822469 -2.4778594) to (3.0869418 1.7822469 2.4778594) with tilt (-3.2908226e-08 4.2583214e-06 -1.393514e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083417 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253795 estimated relative force accuracy = 3.6901939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.081979417 -4.3276873 4755.9055 4755.8353 1861.8031 0.0070309479 -0.081125142 -0.0013210046 -99.79884 4693.7138 4693.6445 1837.4568 0.006939006 -0.08006429 -0.0013037302 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877149 -1.7822469 -2.4778594) to (3.0877149 1.7822469 2.4778594) with tilt (-3.2908226e-08 4.2583214e-06 -1.393514e-08) triclinic box = (-3.0877149 -1.7826933 -2.4778594) to (3.0877149 1.7826933 2.4778594) with tilt (-3.2908226e-08 4.2583214e-06 -1.393514e-08) triclinic box = (-3.0877149 -1.7826933 -2.47848) to (3.0877149 1.7826933 2.47848) with tilt (-3.2908226e-08 4.2583214e-06 -1.393514e-08) triclinic box = (-3.0877149 -1.7826933 -2.47848) to (3.0877149 1.7826933 2.47848) with tilt (-3.2916467e-08 4.2583214e-06 -1.393514e-08) triclinic box = (-3.0877149 -1.7826933 -2.47848) to (3.0877149 1.7826933 2.47848) with tilt (-3.2916467e-08 4.2593879e-06 -1.393514e-08) triclinic box = (-3.0877149 -1.7826933 -2.47848) to (3.0877149 1.7826933 2.47848) with tilt (-3.2916467e-08 4.2593879e-06 -1.393863e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082236 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258136 estimated relative force accuracy = 3.6915012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.07088663 -4.3276922 3863.1707 3863.0583 582.3954 0.010699955 -0.089843652 0.0016149772 -99.798953 3812.653 3812.5421 574.77957 0.010560034 -0.088668791 0.0015938586 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.088488 -1.7826933 -2.47848) to (3.088488 1.7826933 2.47848) with tilt (-3.2916467e-08 4.2593879e-06 -1.393863e-08) triclinic box = (-3.088488 -1.7831396 -2.47848) to (3.088488 1.7831396 2.47848) with tilt (-3.2916467e-08 4.2593879e-06 -1.393863e-08) triclinic box = (-3.088488 -1.7831396 -2.4791005) to (3.088488 1.7831396 2.4791005) with tilt (-3.2916467e-08 4.2593879e-06 -1.393863e-08) triclinic box = (-3.088488 -1.7831396 -2.4791005) to (3.088488 1.7831396 2.4791005) with tilt (-3.2924709e-08 4.2593879e-06 -1.393863e-08) triclinic box = (-3.088488 -1.7831396 -2.4791005) to (3.088488 1.7831396 2.4791005) with tilt (-3.2924709e-08 4.2604543e-06 -1.393863e-08) triclinic box = (-3.088488 -1.7831396 -2.4791005) to (3.088488 1.7831396 2.4791005) with tilt (-3.2924709e-08 4.2604543e-06 -1.394212e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081056 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262484 estimated relative force accuracy = 3.6928106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.059796682 -4.3277048 2970.2858 2970.1998 -696.24498 0.0075191366 -0.082556197 0.0015096949 -99.799244 2931.4441 2931.3593 -687.14037 0.0074208109 -0.081476631 0.001489953 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0892611 -1.7831396 -2.4791005) to (3.0892611 1.7831396 2.4791005) with tilt (-3.2924709e-08 4.2604543e-06 -1.394212e-08) triclinic box = (-3.0892611 -1.7835859 -2.4791005) to (3.0892611 1.7835859 2.4791005) with tilt (-3.2924709e-08 4.2604543e-06 -1.394212e-08) triclinic box = (-3.0892611 -1.7835859 -2.4797211) to (3.0892611 1.7835859 2.4797211) with tilt (-3.2924709e-08 4.2604543e-06 -1.394212e-08) triclinic box = (-3.0892611 -1.7835859 -2.4797211) to (3.0892611 1.7835859 2.4797211) with tilt (-3.293295e-08 4.2604543e-06 -1.394212e-08) triclinic box = (-3.0892611 -1.7835859 -2.4797211) to (3.0892611 1.7835859 2.4797211) with tilt (-3.293295e-08 4.2615208e-06 -1.394212e-08) triclinic box = (-3.0892611 -1.7835859 -2.4797211) to (3.0892611 1.7835859 2.4797211) with tilt (-3.293295e-08 4.2615208e-06 -1.394561e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079875 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266839 estimated relative force accuracy = 3.6941221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.048705987 -4.3277112 2082.4496 2082.3666 -1970.9545 0.0037696175 -0.071050692 0.0038228106 -99.799391 2055.218 2055.136 -1945.1808 0.0037203232 -0.070121581 0.0037728207 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900342 -1.7835859 -2.4797211) to (3.0900342 1.7835859 2.4797211) with tilt (-3.293295e-08 4.2615208e-06 -1.394561e-08) triclinic box = (-3.0900342 -1.7840323 -2.4797211) to (3.0900342 1.7840323 2.4797211) with tilt (-3.293295e-08 4.2615208e-06 -1.394561e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.293295e-08 4.2615208e-06 -1.394561e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2615208e-06 -1.394561e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2625872e-06 -1.394561e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2625872e-06 -1.39491e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078695 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271201 estimated relative force accuracy = 3.6954357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.03761547 -4.3277123 1199.0158 1198.9328 -3240.4512 -0.0024380609 -0.074919631 0.0037008057 -99.799416 1183.3366 1183.2546 -3198.0767 -0.0024061791 -0.073939926 0.0036524113 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908073 -1.7840323 -2.4803416) to (3.0908073 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2625872e-06 -1.39491e-08) triclinic box = (-3.0908073 -1.7844786 -2.4803416) to (3.0908073 1.7844786 2.4803416) with tilt (-3.2941191e-08 4.2625872e-06 -1.39491e-08) triclinic box = (-3.0908073 -1.7844786 -2.4809622) to (3.0908073 1.7844786 2.4809622) with tilt (-3.2941191e-08 4.2625872e-06 -1.39491e-08) triclinic box = (-3.0908073 -1.7844786 -2.4809622) to (3.0908073 1.7844786 2.4809622) with tilt (-3.2949433e-08 4.2625872e-06 -1.39491e-08) triclinic box = (-3.0908073 -1.7844786 -2.4809622) to (3.0908073 1.7844786 2.4809622) with tilt (-3.2949433e-08 4.2636536e-06 -1.39491e-08) triclinic box = (-3.0908073 -1.7844786 -2.4809622) to (3.0908073 1.7844786 2.4809622) with tilt (-3.2949433e-08 4.2636536e-06 -1.3952589e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077515 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227557 estimated relative force accuracy = 3.6967514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.026525503 -4.3277064 320.54795 320.44854 -4506.5338 0.015859961 -0.084512707 -0.0035132345 -99.799282 316.35623 316.25812 -4447.6031 0.015652565 -0.083407557 -0.0034672929 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0915804 -1.7844786 -2.4809622) to (3.0915804 1.7844786 2.4809622) with tilt (-3.2949433e-08 4.2636536e-06 -1.3952589e-08) triclinic box = (-3.0915804 -1.784925 -2.4809622) to (3.0915804 1.784925 2.4809622) with tilt (-3.2949433e-08 4.2636536e-06 -1.3952589e-08) triclinic box = (-3.0915804 -1.784925 -2.4815827) to (3.0915804 1.784925 2.4815827) with tilt (-3.2949433e-08 4.2636536e-06 -1.3952589e-08) triclinic box = (-3.0915804 -1.784925 -2.4815827) to (3.0915804 1.784925 2.4815827) with tilt (-3.2957674e-08 4.2636536e-06 -1.3952589e-08) triclinic box = (-3.0915804 -1.784925 -2.4815827) to (3.0915804 1.784925 2.4815827) with tilt (-3.2957674e-08 4.2647201e-06 -1.3952589e-08) triclinic box = (-3.0915804 -1.784925 -2.4815827) to (3.0915804 1.784925 2.4815827) with tilt (-3.2957674e-08 4.2647201e-06 -1.3956079e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076335 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279946 estimated relative force accuracy = 3.6980692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.015438205 -4.327699 -553.80216 -553.88419 -5768.992 -0.0055351856 -0.085087727 0.00089137917 -99.79911 -546.56024 -546.64119 -5693.5525 -0.0054628035 -0.083975057 0.00087972284 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0923535 -1.784925 -2.4815827) to (3.0923535 1.784925 2.4815827) with tilt (-3.2957674e-08 4.2647201e-06 -1.3956079e-08) triclinic box = (-3.0923535 -1.7853713 -2.4815827) to (3.0923535 1.7853713 2.4815827) with tilt (-3.2957674e-08 4.2647201e-06 -1.3956079e-08) triclinic box = (-3.0923535 -1.7853713 -2.4822033) to (3.0923535 1.7853713 2.4822033) with tilt (-3.2957674e-08 4.2647201e-06 -1.3956079e-08) triclinic box = (-3.0923535 -1.7853713 -2.4822033) to (3.0923535 1.7853713 2.4822033) with tilt (-3.2965916e-08 4.2647201e-06 -1.3956079e-08) triclinic box = (-3.0923535 -1.7853713 -2.4822033) to (3.0923535 1.7853713 2.4822033) with tilt (-3.2965916e-08 4.2657865e-06 -1.3956079e-08) triclinic box = (-3.0923535 -1.7853713 -2.4822033) to (3.0923535 1.7853713 2.4822033) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075156 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284329 estimated relative force accuracy = 3.6993892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.0043491789 -4.3276865 -1424.1493 -1424.2403 -7026.0245 0.0041229546 -0.070165314 0.004281247 -99.798822 -1405.5261 -1405.6159 -6934.1471 0.0040690399 -0.069247781 0.0042252623 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931266 -1.7853713 -2.4822033) to (3.0931266 1.7853713 2.4822033) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0931266 -1.7858177 -2.4822033) to (3.0931266 1.7858177 2.4822033) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0931266 -1.7858177 -2.4828238) to (3.0931266 1.7858177 2.4828238) with tilt (-3.2965916e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0931266 -1.7858177 -2.4828238) to (3.0931266 1.7858177 2.4828238) with tilt (-3.2974157e-08 4.2657865e-06 -1.3959569e-08) triclinic box = (-3.0931266 -1.7858177 -2.4828238) to (3.0931266 1.7858177 2.4828238) with tilt (-3.2974157e-08 4.266853e-06 -1.3959569e-08) triclinic box = (-3.0931266 -1.7858177 -2.4828238) to (3.0931266 1.7858177 2.4828238) with tilt (-3.2974157e-08 4.266853e-06 -1.3963059e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073976 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012288719 estimated relative force accuracy = 3.7007112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.0067395559 -4.3276611 -2288.42 -2288.4742 -8279.6408 0.0099589256 -0.076465151 0.0055346945 -99.798236 -2258.4949 -2258.5484 -8171.3702 0.0098286954 -0.075465236 0.0054623187 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0938996 -1.7858177 -2.4828238) to (3.0938996 1.7858177 2.4828238) with tilt (-3.2974157e-08 4.266853e-06 -1.3963059e-08) triclinic box = (-3.0938996 -1.786264 -2.4828238) to (3.0938996 1.786264 2.4828238) with tilt (-3.2974157e-08 4.266853e-06 -1.3963059e-08) triclinic box = (-3.0938996 -1.786264 -2.4834444) to (3.0938996 1.786264 2.4834444) with tilt (-3.2974157e-08 4.266853e-06 -1.3963059e-08) triclinic box = (-3.0938996 -1.786264 -2.4834444) to (3.0938996 1.786264 2.4834444) with tilt (-3.2982399e-08 4.266853e-06 -1.3963059e-08) triclinic box = (-3.0938996 -1.786264 -2.4834444) to (3.0938996 1.786264 2.4834444) with tilt (-3.2982399e-08 4.2679194e-06 -1.3963059e-08) triclinic box = (-3.0938996 -1.786264 -2.4834444) to (3.0938996 1.786264 2.4834444) with tilt (-3.2982399e-08 4.2679194e-06 -1.3966549e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072797 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293116 estimated relative force accuracy = 3.7020353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.017825666 -4.3276406 -3149.5562 -3149.6531 -9529.4999 0.001831553 -0.077427023 0.0038008105 -99.797763 -3108.3703 -3108.466 -9404.8852 0.0018076022 -0.076414531 0.0037511083 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0946727 -1.786264 -2.4834444) to (3.0946727 1.786264 2.4834444) with tilt (-3.2982399e-08 4.2679194e-06 -1.3966549e-08) triclinic box = (-3.0946727 -1.7867103 -2.4834444) to (3.0946727 1.7867103 2.4834444) with tilt (-3.2982399e-08 4.2679194e-06 -1.3966549e-08) triclinic box = (-3.0946727 -1.7867103 -2.4840649) to (3.0946727 1.7867103 2.4840649) with tilt (-3.2982399e-08 4.2679194e-06 -1.3966549e-08) triclinic box = (-3.0946727 -1.7867103 -2.4840649) to (3.0946727 1.7867103 2.4840649) with tilt (-3.299064e-08 4.2679194e-06 -1.3966549e-08) triclinic box = (-3.0946727 -1.7867103 -2.4840649) to (3.0946727 1.7867103 2.4840649) with tilt (-3.299064e-08 4.2689859e-06 -1.3966549e-08) triclinic box = (-3.0946727 -1.7867103 -2.4840649) to (3.0946727 1.7867103 2.4840649) with tilt (-3.299064e-08 4.2689859e-06 -1.3970039e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071617 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001229752 estimated relative force accuracy = 3.7033615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.028911787 -4.3275999 -4003.6037 -4003.7078 -10769.342 0.0078065423 -0.077132932 0.0036776231 -99.796826 -3951.2496 -3951.3524 -10628.515 0.0077044582 -0.076124285 0.0036295318 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0954458 -1.7867103 -2.4840649) to (3.0954458 1.7867103 2.4840649) with tilt (-3.299064e-08 4.2689859e-06 -1.3970039e-08) triclinic box = (-3.0954458 -1.7871567 -2.4840649) to (3.0954458 1.7871567 2.4840649) with tilt (-3.299064e-08 4.2689859e-06 -1.3970039e-08) triclinic box = (-3.0954458 -1.7871567 -2.4846855) to (3.0954458 1.7871567 2.4846855) with tilt (-3.299064e-08 4.2689859e-06 -1.3970039e-08) triclinic box = (-3.0954458 -1.7871567 -2.4846855) to (3.0954458 1.7871567 2.4846855) with tilt (-3.2998882e-08 4.2689859e-06 -1.3970039e-08) triclinic box = (-3.0954458 -1.7871567 -2.4846855) to (3.0954458 1.7871567 2.4846855) with tilt (-3.2998882e-08 4.2700523e-06 -1.3970039e-08) triclinic box = (-3.0954458 -1.7871567 -2.4846855) to (3.0954458 1.7871567 2.4846855) with tilt (-3.2998882e-08 4.2700523e-06 -1.3973529e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070438 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001230193 estimated relative force accuracy = 3.7046898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.039998141 -4.3275642 -4855.2793 -4855.3442 -12010.737 -0.0011019285 -0.076655451 0.0011042872 -99.796001 -4791.7881 -4791.8522 -11853.676 -0.0010875189 -0.075653048 0.0010898468 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962189 -1.7871567 -2.4846855) to (3.0962189 1.7871567 2.4846855) with tilt (-3.2998882e-08 4.2700523e-06 -1.3973529e-08) triclinic box = (-3.0962189 -1.787603 -2.4846855) to (3.0962189 1.787603 2.4846855) with tilt (-3.2998882e-08 4.2700523e-06 -1.3973529e-08) triclinic box = (-3.0962189 -1.787603 -2.485306) to (3.0962189 1.787603 2.485306) with tilt (-3.2998882e-08 4.2700523e-06 -1.3973529e-08) triclinic box = (-3.0962189 -1.787603 -2.485306) to (3.0962189 1.787603 2.485306) with tilt (-3.3007123e-08 4.2700523e-06 -1.3973529e-08) triclinic box = (-3.0962189 -1.787603 -2.485306) to (3.0962189 1.787603 2.485306) with tilt (-3.3007123e-08 4.2711188e-06 -1.3973529e-08) triclinic box = (-3.0962189 -1.787603 -2.485306) to (3.0962189 1.787603 2.485306) with tilt (-3.3007123e-08 4.2711188e-06 -1.3977019e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069259 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306348 estimated relative force accuracy = 3.7060202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.051083805 -4.3275253 -5702.6915 -5702.7899 -13247.879 0.0022848197 -0.077931087 0.0006595166 -99.795105 -5628.1189 -5628.216 -13074.64 0.0022549418 -0.076912003 0.00065089228 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.096992 -1.787603 -2.485306) to (3.096992 1.787603 2.485306) with tilt (-3.3007123e-08 4.2711188e-06 -1.3977019e-08) triclinic box = (-3.096992 -1.7880494 -2.485306) to (3.096992 1.7880494 2.485306) with tilt (-3.3007123e-08 4.2711188e-06 -1.3977019e-08) triclinic box = (-3.096992 -1.7880494 -2.4859266) to (3.096992 1.7880494 2.4859266) with tilt (-3.3007123e-08 4.2711188e-06 -1.3977019e-08) triclinic box = (-3.096992 -1.7880494 -2.4859266) to (3.096992 1.7880494 2.4859266) with tilt (-3.3015365e-08 4.2711188e-06 -1.3977019e-08) triclinic box = (-3.096992 -1.7880494 -2.4859266) to (3.096992 1.7880494 2.4859266) with tilt (-3.3015365e-08 4.2721852e-06 -1.3977019e-08) triclinic box = (-3.096992 -1.7880494 -2.4859266) to (3.096992 1.7880494 2.4859266) with tilt (-3.3015365e-08 4.2721852e-06 -1.3980509e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068081 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012310773 estimated relative force accuracy = 3.7073527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.062168246 -4.3274797 -6545.9183 -6546.0074 -14481.881 0.0027790013 -0.061992387 0.0042589665 -99.794053 -6460.3191 -6460.407 -14292.505 0.002742661 -0.061181729 0.0042032732 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0977651 -1.7880494 -2.4859266) to (3.0977651 1.7880494 2.4859266) with tilt (-3.3015365e-08 4.2721852e-06 -1.3980509e-08) triclinic box = (-3.0977651 -1.7884957 -2.4859266) to (3.0977651 1.7884957 2.4859266) with tilt (-3.3015365e-08 4.2721852e-06 -1.3980509e-08) triclinic box = (-3.0977651 -1.7884957 -2.4865471) to (3.0977651 1.7884957 2.4865471) with tilt (-3.3015365e-08 4.2721852e-06 -1.3980509e-08) triclinic box = (-3.0977651 -1.7884957 -2.4865471) to (3.0977651 1.7884957 2.4865471) with tilt (-3.3023606e-08 4.2721852e-06 -1.3980509e-08) triclinic box = (-3.0977651 -1.7884957 -2.4865471) to (3.0977651 1.7884957 2.4865471) with tilt (-3.3023606e-08 4.2732517e-06 -1.3980509e-08) triclinic box = (-3.0977651 -1.7884957 -2.4865471) to (3.0977651 1.7884957 2.4865471) with tilt (-3.3023606e-08 4.2732517e-06 -1.3983998e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31066902 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012315205 estimated relative force accuracy = 3.7086873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.073252081 -4.327431 -7384.7008 -7384.7563 -15710.864 0.0022400374 -0.075984691 -0.0055734974 -99.79293 -7288.133 -7288.1878 -15505.417 0.0022107451 -0.07499106 -0.0055006143 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985382 -1.7884957 -2.4865471) to (3.0985382 1.7884957 2.4865471) with tilt (-3.3023606e-08 4.2732517e-06 -1.3983998e-08) triclinic box = (-3.0985382 -1.7889421 -2.4865471) to (3.0985382 1.7889421 2.4865471) with tilt (-3.3023606e-08 4.2732517e-06 -1.3983998e-08) triclinic box = (-3.0985382 -1.7889421 -2.4871677) to (3.0985382 1.7889421 2.4871677) with tilt (-3.3023606e-08 4.2732517e-06 -1.3983998e-08) triclinic box = (-3.0985382 -1.7889421 -2.4871677) to (3.0985382 1.7889421 2.4871677) with tilt (-3.3031848e-08 4.2732517e-06 -1.3983998e-08) triclinic box = (-3.0985382 -1.7889421 -2.4871677) to (3.0985382 1.7889421 2.4871677) with tilt (-3.3031848e-08 4.2743181e-06 -1.3983998e-08) triclinic box = (-3.0985382 -1.7889421 -2.4871677) to (3.0985382 1.7889421 2.4871677) with tilt (-3.3031848e-08 4.2743181e-06 -1.3987488e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065724 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012319643 estimated relative force accuracy = 3.710024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.084336976 -4.327374 -8218.6775 -8218.7377 -16936.109 0.0049156833 -0.075237522 0.00062521471 -99.791616 -8111.204 -8111.2634 -16714.64 0.0048514022 -0.074253661 0.00061703895 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993113 -1.7889421 -2.4871677) to (3.0993113 1.7889421 2.4871677) with tilt (-3.3031848e-08 4.2743181e-06 -1.3987488e-08) triclinic box = (-3.0993113 -1.7893884 -2.4871677) to (3.0993113 1.7893884 2.4871677) with tilt (-3.3031848e-08 4.2743181e-06 -1.3987488e-08) triclinic box = (-3.0993113 -1.7893884 -2.4877882) to (3.0993113 1.7893884 2.4877882) with tilt (-3.3031848e-08 4.2743181e-06 -1.3987488e-08) triclinic box = (-3.0993113 -1.7893884 -2.4877882) to (3.0993113 1.7893884 2.4877882) with tilt (-3.3040089e-08 4.2743181e-06 -1.3987488e-08) triclinic box = (-3.0993113 -1.7893884 -2.4877882) to (3.0993113 1.7893884 2.4877882) with tilt (-3.3040089e-08 4.2753846e-06 -1.3987488e-08) triclinic box = (-3.0993113 -1.7893884 -2.4877882) to (3.0993113 1.7893884 2.4877882) with tilt (-3.3040089e-08 4.2753846e-06 -1.3990978e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064545 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012324089 estimated relative force accuracy = 3.7113627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.09541873 -4.3273148 -9049.0861 -9049.1456 -18158.026 -0.0017071769 -0.085998306 0.0022208682 -99.790251 -8930.7536 -8930.8124 -17920.578 -0.0016848526 -0.084873729 0.0021918265 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1000844 -1.7893884 -2.4877882) to (3.1000844 1.7893884 2.4877882) with tilt (-3.3040089e-08 4.2753846e-06 -1.3990978e-08) triclinic box = (-3.1000844 -1.7898347 -2.4877882) to (3.1000844 1.7898347 2.4877882) with tilt (-3.3040089e-08 4.2753846e-06 -1.3990978e-08) triclinic box = (-3.1000844 -1.7898347 -2.4884088) to (3.1000844 1.7898347 2.4884088) with tilt (-3.3040089e-08 4.2753846e-06 -1.3990978e-08) triclinic box = (-3.1000844 -1.7898347 -2.4884088) to (3.1000844 1.7898347 2.4884088) with tilt (-3.3048331e-08 4.2753846e-06 -1.3990978e-08) triclinic box = (-3.1000844 -1.7898347 -2.4884088) to (3.1000844 1.7898347 2.4884088) with tilt (-3.3048331e-08 4.276451e-06 -1.3990978e-08) triclinic box = (-3.1000844 -1.7898347 -2.4884088) to (3.1000844 1.7898347 2.4884088) with tilt (-3.3048331e-08 4.276451e-06 -1.3994468e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063367 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012328541 estimated relative force accuracy = 3.7127036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.10650161 -4.3272515 -9874.9544 -9875.0128 -19375.32 -0.0028335103 -0.081909729 -0.0018339779 -99.788792 -9745.8222 -9745.8799 -19121.955 -0.0027964572 -0.080838617 -0.0018099954 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1008574 -1.7898347 -2.4884088) to (3.1008574 1.7898347 2.4884088) with tilt (-3.3048331e-08 4.276451e-06 -1.3994468e-08) triclinic box = (-3.1008574 -1.7902811 -2.4884088) to (3.1008574 1.7902811 2.4884088) with tilt (-3.3048331e-08 4.276451e-06 -1.3994468e-08) triclinic box = (-3.1008574 -1.7902811 -2.4890293) to (3.1008574 1.7902811 2.4890293) with tilt (-3.3048331e-08 4.276451e-06 -1.3994468e-08) triclinic box = (-3.1008574 -1.7902811 -2.4890293) to (3.1008574 1.7902811 2.4890293) with tilt (-3.3056572e-08 4.276451e-06 -1.3994468e-08) triclinic box = (-3.1008574 -1.7902811 -2.4890293) to (3.1008574 1.7902811 2.4890293) with tilt (-3.3056572e-08 4.2775175e-06 -1.3994468e-08) triclinic box = (-3.1008574 -1.7902811 -2.4890293) to (3.1008574 1.7902811 2.4890293) with tilt (-3.3056572e-08 4.2775175e-06 -1.3997958e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31062189 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012333001 estimated relative force accuracy = 3.7140466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.11758349 -4.3271791 -10695.872 -10695.933 -20588.52 0.0032195144 -0.074275457 -0.0086552118 -99.787122 -10556.005 -10556.065 -20319.289 0.0031774137 -0.073304176 -0.0085420299 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016305 -1.7902811 -2.4890293) to (3.1016305 1.7902811 2.4890293) with tilt (-3.3056572e-08 4.2775175e-06 -1.3997958e-08) triclinic box = (-3.1016305 -1.7907274 -2.4890293) to (3.1016305 1.7907274 2.4890293) with tilt (-3.3056572e-08 4.2775175e-06 -1.3997958e-08) triclinic box = (-3.1016305 -1.7907274 -2.4896499) to (3.1016305 1.7907274 2.4896499) with tilt (-3.3056572e-08 4.2775175e-06 -1.3997958e-08) triclinic box = (-3.1016305 -1.7907274 -2.4896499) to (3.1016305 1.7907274 2.4896499) with tilt (-3.3064814e-08 4.2775175e-06 -1.3997958e-08) triclinic box = (-3.1016305 -1.7907274 -2.4896499) to (3.1016305 1.7907274 2.4896499) with tilt (-3.3064814e-08 4.2785839e-06 -1.3997958e-08) triclinic box = (-3.1016305 -1.7907274 -2.4896499) to (3.1016305 1.7907274 2.4896499) with tilt (-3.3064814e-08 4.2785839e-06 -1.4001448e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31061011 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012337467 estimated relative force accuracy = 3.7153916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.12866525 -4.3271058 -11513.573 -11513.619 -21798.519 0.0033550715 -0.078201089 -0.0047397677 -99.78543 -11363.013 -11363.058 -21513.466 0.0033111982 -0.077178474 -0.0046777871 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024036 -1.7907274 -2.4896499) to (3.1024036 1.7907274 2.4896499) with tilt (-3.3064814e-08 4.2785839e-06 -1.4001448e-08) triclinic box = (-3.1024036 -1.7911738 -2.4896499) to (3.1024036 1.7911738 2.4896499) with tilt (-3.3064814e-08 4.2785839e-06 -1.4001448e-08) triclinic box = (-3.1024036 -1.7911738 -2.4902704) to (3.1024036 1.7911738 2.4902704) with tilt (-3.3064814e-08 4.2785839e-06 -1.4001448e-08) triclinic box = (-3.1024036 -1.7911738 -2.4902704) to (3.1024036 1.7911738 2.4902704) with tilt (-3.3073055e-08 4.2785839e-06 -1.4001448e-08) triclinic box = (-3.1024036 -1.7911738 -2.4902704) to (3.1024036 1.7911738 2.4902704) with tilt (-3.3073055e-08 4.2796503e-06 -1.4001448e-08) triclinic box = (-3.1024036 -1.7911738 -2.4902704) to (3.1024036 1.7911738 2.4902704) with tilt (-3.3073055e-08 4.2796503e-06 -1.4004938e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31059834 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012341941 estimated relative force accuracy = 3.7167388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.13974535 -4.3270266 -12326.434 -12326.489 -23004.272 0.0014126911 -0.076244146 -0.00049586022 -99.783604 -12165.244 -12165.299 -22703.452 0.0013942177 -0.075247122 -0.00048937599 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1031767 -1.7911738 -2.4902704) to (3.1031767 1.7911738 2.4902704) with tilt (-3.3073055e-08 4.2796503e-06 -1.4004938e-08) triclinic box = (-3.1031767 -1.7916201 -2.4902704) to (3.1031767 1.7916201 2.4902704) with tilt (-3.3073055e-08 4.2796503e-06 -1.4004938e-08) triclinic box = (-3.1031767 -1.7916201 -2.490891) to (3.1031767 1.7916201 2.490891) with tilt (-3.3073055e-08 4.2796503e-06 -1.4004938e-08) triclinic box = (-3.1031767 -1.7916201 -2.490891) to (3.1031767 1.7916201 2.490891) with tilt (-3.3081297e-08 4.2796503e-06 -1.4004938e-08) triclinic box = (-3.1031767 -1.7916201 -2.490891) to (3.1031767 1.7916201 2.490891) with tilt (-3.3081297e-08 4.2807168e-06 -1.4004938e-08) triclinic box = (-3.1031767 -1.7916201 -2.490891) to (3.1031767 1.7916201 2.490891) with tilt (-3.3081297e-08 4.2807168e-06 -1.4008428e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31058656 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012346421 estimated relative force accuracy = 3.718088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.15082461 -4.3269413 -13134.395 -13134.454 -24205.995 -0.0011826132 -0.073974387 -0.0028367565 -99.781637 -12962.64 -12962.699 -23889.459 -0.0011671485 -0.073007043 -0.002799661 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039498 -1.7916201 -2.490891) to (3.1039498 1.7916201 2.490891) with tilt (-3.3081297e-08 4.2807168e-06 -1.4008428e-08) triclinic box = (-3.1039498 -1.7920665 -2.490891) to (3.1039498 1.7920665 2.490891) with tilt (-3.3081297e-08 4.2807168e-06 -1.4008428e-08) triclinic box = (-3.1039498 -1.7920665 -2.4915115) to (3.1039498 1.7920665 2.4915115) with tilt (-3.3081297e-08 4.2807168e-06 -1.4008428e-08) triclinic box = (-3.1039498 -1.7920665 -2.4915115) to (3.1039498 1.7920665 2.4915115) with tilt (-3.3089538e-08 4.2807168e-06 -1.4008428e-08) triclinic box = (-3.1039498 -1.7920665 -2.4915115) to (3.1039498 1.7920665 2.4915115) with tilt (-3.3089538e-08 4.2817832e-06 -1.4008428e-08) triclinic box = (-3.1039498 -1.7920665 -2.4915115) to (3.1039498 1.7920665 2.4915115) with tilt (-3.3089538e-08 4.2817832e-06 -1.4011918e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31057479 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012350908 estimated relative force accuracy = 3.7194393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.16190549 -4.3268503 -13938.844 -13938.896 -25403.715 0.0001014904 -0.077457654 0.0019829914 -99.77954 -13756.57 -13756.62 -25071.517 0.00010016324 -0.076444761 0.0019570603 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047229 -1.7920665 -2.4915115) to (3.1047229 1.7920665 2.4915115) with tilt (-3.3089538e-08 4.2817832e-06 -1.4011918e-08) triclinic box = (-3.1047229 -1.7925128 -2.4915115) to (3.1047229 1.7925128 2.4915115) with tilt (-3.3089538e-08 4.2817832e-06 -1.4011918e-08) triclinic box = (-3.1047229 -1.7925128 -2.4921321) to (3.1047229 1.7925128 2.4921321) with tilt (-3.3089538e-08 4.2817832e-06 -1.4011918e-08) triclinic box = (-3.1047229 -1.7925128 -2.4921321) to (3.1047229 1.7925128 2.4921321) with tilt (-3.309778e-08 4.2817832e-06 -1.4011918e-08) triclinic box = (-3.1047229 -1.7925128 -2.4921321) to (3.1047229 1.7925128 2.4921321) with tilt (-3.309778e-08 4.2828497e-06 -1.4011918e-08) triclinic box = (-3.1047229 -1.7925128 -2.4921321) to (3.1047229 1.7925128 2.4921321) with tilt (-3.309778e-08 4.2828497e-06 -1.4015407e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31056302 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012355402 estimated relative force accuracy = 3.7207927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.17298387 -4.3267597 -14739.588 -14739.651 -26598.657 0.0010695609 -0.073109051 0.0006773394 -99.777449 -14546.842 -14546.904 -26250.833 0.0010555745 -0.072153023 0.00066848202 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 444.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105496 -1.7925128 -2.4921321) to (3.105496 1.7925128 2.4921321) with tilt (-3.309778e-08 4.2828497e-06 -1.4015407e-08) triclinic box = (-3.105496 -1.7929591 -2.4921321) to (3.105496 1.7929591 2.4921321) with tilt (-3.309778e-08 4.2828497e-06 -1.4015407e-08) triclinic box = (-3.105496 -1.7929591 -2.4927526) to (3.105496 1.7929591 2.4927526) with tilt (-3.309778e-08 4.2828497e-06 -1.4015407e-08) triclinic box = (-3.105496 -1.7929591 -2.4927526) to (3.105496 1.7929591 2.4927526) with tilt (-3.3106021e-08 4.2828497e-06 -1.4015407e-08) triclinic box = (-3.105496 -1.7929591 -2.4927526) to (3.105496 1.7929591 2.4927526) with tilt (-3.3106021e-08 4.2839161e-06 -1.4015407e-08) triclinic box = (-3.105496 -1.7929591 -2.4927526) to (3.105496 1.7929591 2.4927526) with tilt (-3.3106021e-08 4.2839161e-06 -1.4018897e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31055125 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012359903 estimated relative force accuracy = 3.7221482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.18406156 -4.3266583 -15535.55 -15535.597 -27788.397 0.001815088 -0.070825198 0.0019740383 -99.775112 -15332.396 -15332.443 -27425.016 0.0017913526 -0.069899036 0.0019482244 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1062691 -1.7929591 -2.4927526) to (3.1062691 1.7929591 2.4927526) with tilt (-3.3106021e-08 4.2839161e-06 -1.4018897e-08) triclinic box = (-3.1062691 -1.7934055 -2.4927526) to (3.1062691 1.7934055 2.4927526) with tilt (-3.3106021e-08 4.2839161e-06 -1.4018897e-08) triclinic box = (-3.1062691 -1.7934055 -2.4933732) to (3.1062691 1.7934055 2.4933732) with tilt (-3.3106021e-08 4.2839161e-06 -1.4018897e-08) triclinic box = (-3.1062691 -1.7934055 -2.4933732) to (3.1062691 1.7934055 2.4933732) with tilt (-3.3114263e-08 4.2839161e-06 -1.4018897e-08) triclinic box = (-3.1062691 -1.7934055 -2.4933732) to (3.1062691 1.7934055 2.4933732) with tilt (-3.3114263e-08 4.2849826e-06 -1.4018897e-08) triclinic box = (-3.1062691 -1.7934055 -2.4933732) to (3.1062691 1.7934055 2.4933732) with tilt (-3.3114263e-08 4.2849826e-06 -1.4022387e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31053948 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012364412 estimated relative force accuracy = 3.7235058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.19514054 -4.3265531 -16327.02 -16327.106 -28974.835 0.0079594663 -0.070556827 -0.00030979156 -99.772685 -16113.516 -16113.601 -28595.939 0.0078553825 -0.069634175 -0.0003057405 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070421 -1.7934055 -2.4933732) to (3.1070421 1.7934055 2.4933732) with tilt (-3.3114263e-08 4.2849826e-06 -1.4022387e-08) triclinic box = (-3.1070421 -1.7938518 -2.4933732) to (3.1070421 1.7938518 2.4933732) with tilt (-3.3114263e-08 4.2849826e-06 -1.4022387e-08) triclinic box = (-3.1070421 -1.7938518 -2.4939937) to (3.1070421 1.7938518 2.4939937) with tilt (-3.3114263e-08 4.2849826e-06 -1.4022387e-08) triclinic box = (-3.1070421 -1.7938518 -2.4939937) to (3.1070421 1.7938518 2.4939937) with tilt (-3.3122504e-08 4.2849826e-06 -1.4022387e-08) triclinic box = (-3.1070421 -1.7938518 -2.4939937) to (3.1070421 1.7938518 2.4939937) with tilt (-3.3122504e-08 4.286049e-06 -1.4022387e-08) triclinic box = (-3.1070421 -1.7938518 -2.4939937) to (3.1070421 1.7938518 2.4939937) with tilt (-3.3122504e-08 4.286049e-06 -1.4025877e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31052771 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012368926 estimated relative force accuracy = 3.7248655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.2062177 -4.3264476 -17115.465 -17115.52 -30158.118 0.00050517034 -0.071722805 0.00036074001 -99.770253 -16891.651 -16891.705 -29763.748 0.00049856436 -0.070784905 0.00035602271 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078152 -1.7938518 -2.4939937) to (3.1078152 1.7938518 2.4939937) with tilt (-3.3122504e-08 4.286049e-06 -1.4025877e-08) triclinic box = (-3.1078152 -1.7942982 -2.4939937) to (3.1078152 1.7942982 2.4939937) with tilt (-3.3122504e-08 4.286049e-06 -1.4025877e-08) triclinic box = (-3.1078152 -1.7942982 -2.4946143) to (3.1078152 1.7942982 2.4946143) with tilt (-3.3122504e-08 4.286049e-06 -1.4025877e-08) triclinic box = (-3.1078152 -1.7942982 -2.4946143) to (3.1078152 1.7942982 2.4946143) with tilt (-3.3130746e-08 4.286049e-06 -1.4025877e-08) triclinic box = (-3.1078152 -1.7942982 -2.4946143) to (3.1078152 1.7942982 2.4946143) with tilt (-3.3130746e-08 4.2871155e-06 -1.4025877e-08) triclinic box = (-3.1078152 -1.7942982 -2.4946143) to (3.1078152 1.7942982 2.4946143) with tilt (-3.3130746e-08 4.2871155e-06 -1.4029367e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31051595 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012373448 estimated relative force accuracy = 3.7262272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 307 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0.21729338 -4.3263313 -17899.089 -17899.176 -31336.666 0.008263497 -0.07173293 0.0028603192 -99.76757 -17665.027 -17665.114 -30926.885 0.0081554374 -0.070794898 0.0028229156 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 277.16182652570449818 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-3.0900342 -1.7942982 -2.4946143) to (3.0900342 1.7942982 2.4946143) with tilt (-3.3130746e-08 4.2871155e-06 -1.4029367e-08) triclinic box = (-3.0900342 -1.7840323 -2.4946143) to (3.0900342 1.7840323 2.4946143) with tilt (-3.3130746e-08 4.2871155e-06 -1.4029367e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.3130746e-08 4.2871155e-06 -1.4029367e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2871155e-06 -1.4029367e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2625872e-06 -1.4029367e-08) triclinic box = (-3.0900342 -1.7840323 -2.4803416) to (3.0900342 1.7840323 2.4803416) with tilt (-3.2941191e-08 4.2625872e-06 -1.39491e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078695 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271201 estimated relative force accuracy = 3.6954357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 307 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 307 0 -4.3277123 1199.0158 1198.9328 -3240.4512 -0.0024380677 -0.074919637 0.0037007964 -99.799416 1183.3366 1183.2546 -3198.0767 -0.0024061857 -0.073939933 0.003652402 322 0 -4.3277355 152.08293 152.08395 -102.96108 -0.005033607 -0.015194598 -0.0023702661 -99.799951 150.09418 150.09519 -101.61469 -0.0049677839 -0.014995902 -0.0023392708 Loop time of 0.0187703 on 1 procs for 15 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.7994161875369 -99.7999514651397 -99.7999514651397 Force two-norm initial, final = 5.8326223 0.41862621 Force max component initial, final = 5.1858019 0.24636199 Final line search alpha, max atom move = 3.9639333e-07 9.765625e-08 Iterations, force evaluations = 15 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039462 | 0.0039462 | 0.0039462 | 0.0 | 21.02 Bond | 1.2015e-05 | 1.2015e-05 | 1.2015e-05 | 0.0 | 0.06 Kspace | 0.0049667 | 0.0049667 | 0.0049667 | 0.0 | 26.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044724 | 0.00044724 | 0.00044724 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.82e-06 | 4.82e-06 | 4.82e-06 | 0.0 | 0.03 Other | | 0.009393 | | | 50.04 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31078571 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270482 estimated relative force accuracy = 3.6952192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 322 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 322 0.088797425 -4.3277355 152.08319 152.08418 -156.23449 -0.0050333962 -0.015640516 -0.0023858072 -99.799951 150.09444 150.09542 -154.19145 -0.0049675759 -0.015435989 -0.0023546086 348 0.0027238752 -4.3277871 -1272.2456 -1272.2776 -6501.8422 0.0073728131 -0.058135344 0.00045477944 -99.801141 -1255.6088 -1255.6404 -6416.8193 0.0072764008 -0.057375124 0.00044883242 Loop time of 0.00652257 on 1 procs for 26 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.7999514625508 -99.801134325859 -99.8011411363752 Force two-norm initial, final = 4.8604445 0.13119209 Force max component initial, final = 2.0477173 0.062814054 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026075 | 0.0026075 | 0.0026075 | 0.0 | 39.98 Bond | 8.036e-06 | 8.036e-06 | 8.036e-06 | 0.0 | 0.12 Kspace | 0.0035263 | 0.0035263 | 0.0035263 | 0.0 | 54.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031251 | 0.00031251 | 0.00031251 | 0.0 | 4.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.827e-05 | | | 1.05 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-3.0769561 -1.7854087 -2.4771792) to (3.0769561 1.7854087 2.4771792) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0769561 -1.7764816 -2.4771792) to (3.0769561 1.7764816 2.4771792) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0769561 -1.7764816 -2.4647933) to (3.0769561 1.7764816 2.4647933) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0769561 -1.7764816 -2.4647933) to (3.0769561 1.7764816 2.4647933) with tilt (-1.8149843e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0769561 -1.7764816 -2.4647933) to (3.0769561 1.7764816 2.4647933) with tilt (-1.8149843e-08 3.9208018e-06 -2.2059478e-08) triclinic box = (-3.0769561 -1.7764816 -2.4647933) to (3.0769561 1.7764816 2.4647933) with tilt (-1.8149843e-08 3.9208018e-06 -2.1949181e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102186 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184629 estimated relative force accuracy = 3.6693649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.22465713 -4.3270568 17066.88 17066.842 19550.265 0.0023971211 -0.053756666 -0.0016481872 -99.784302 16843.701 16843.663 19294.611 0.0023657746 -0.053053704 -0.0016266343 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0777292 -1.7764816 -2.4647933) to (3.0777292 1.7764816 2.4647933) with tilt (-1.8149843e-08 3.9208018e-06 -2.1949181e-08) triclinic box = (-3.0777292 -1.776928 -2.4647933) to (3.0777292 1.776928 2.4647933) with tilt (-1.8149843e-08 3.9208018e-06 -2.1949181e-08) triclinic box = (-3.0777292 -1.776928 -2.4654126) to (3.0777292 1.776928 2.4654126) with tilt (-1.8149843e-08 3.9208018e-06 -2.1949181e-08) triclinic box = (-3.0777292 -1.776928 -2.4654126) to (3.0777292 1.776928 2.4654126) with tilt (-1.8154403e-08 3.9208018e-06 -2.1949181e-08) triclinic box = (-3.0777292 -1.776928 -2.4654126) to (3.0777292 1.776928 2.4654126) with tilt (-1.8154403e-08 3.9217869e-06 -2.1949181e-08) triclinic box = (-3.0777292 -1.776928 -2.4654126) to (3.0777292 1.776928 2.4654126) with tilt (-1.8154403e-08 3.9217869e-06 -2.1954696e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101004 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188855 estimated relative force accuracy = 3.6706376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.2135561 -4.3271428 16104.58 16104.51 18206.089 -0.0015929718 -0.060564182 -0.0060030518 -99.786284 15893.985 15893.916 17968.013 -0.0015721409 -0.059772201 -0.0059245515 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0785024 -1.776928 -2.4654126) to (3.0785024 1.776928 2.4654126) with tilt (-1.8154403e-08 3.9217869e-06 -2.1954696e-08) triclinic box = (-3.0785024 -1.7773743 -2.4654126) to (3.0785024 1.7773743 2.4654126) with tilt (-1.8154403e-08 3.9217869e-06 -2.1954696e-08) triclinic box = (-3.0785024 -1.7773743 -2.4660319) to (3.0785024 1.7773743 2.4660319) with tilt (-1.8154403e-08 3.9217869e-06 -2.1954696e-08) triclinic box = (-3.0785024 -1.7773743 -2.4660319) to (3.0785024 1.7773743 2.4660319) with tilt (-1.8158964e-08 3.9217869e-06 -2.1954696e-08) triclinic box = (-3.0785024 -1.7773743 -2.4660319) to (3.0785024 1.7773743 2.4660319) with tilt (-1.8158964e-08 3.9227721e-06 -2.1954696e-08) triclinic box = (-3.0785024 -1.7773743 -2.4660319) to (3.0785024 1.7773743 2.4660319) with tilt (-1.8158964e-08 3.9227721e-06 -2.1960211e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099822 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193088 estimated relative force accuracy = 3.6719124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.20245494 -4.3272221 15146.831 15146.779 16867.531 0.009186401 -0.04719827 0.0023823576 -99.788113 14948.76 14948.708 16646.959 0.0090662729 -0.046581071 0.0023512041 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792755 -1.7773743 -2.4660319) to (3.0792755 1.7773743 2.4660319) with tilt (-1.8158964e-08 3.9227721e-06 -2.1960211e-08) triclinic box = (-3.0792755 -1.7778207 -2.4660319) to (3.0792755 1.7778207 2.4660319) with tilt (-1.8158964e-08 3.9227721e-06 -2.1960211e-08) triclinic box = (-3.0792755 -1.7778207 -2.4666512) to (3.0792755 1.7778207 2.4666512) with tilt (-1.8158964e-08 3.9227721e-06 -2.1960211e-08) triclinic box = (-3.0792755 -1.7778207 -2.4666512) to (3.0792755 1.7778207 2.4666512) with tilt (-1.8163524e-08 3.9227721e-06 -2.1960211e-08) triclinic box = (-3.0792755 -1.7778207 -2.4666512) to (3.0792755 1.7778207 2.4666512) with tilt (-1.8163524e-08 3.9237572e-06 -2.1960211e-08) triclinic box = (-3.0792755 -1.7778207 -2.4666512) to (3.0792755 1.7778207 2.4666512) with tilt (-1.8163524e-08 3.9237572e-06 -2.1965726e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109864 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197329 estimated relative force accuracy = 3.6731893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.19135294 -4.327304 14193.693 14193.629 15531.761 0.0024827231 -0.057111411 0.0033449884 -99.790001 14008.086 14008.023 15328.657 0.0024502572 -0.05636458 0.0033012468 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800486 -1.7778207 -2.4666512) to (3.0800486 1.7778207 2.4666512) with tilt (-1.8163524e-08 3.9237572e-06 -2.1965726e-08) triclinic box = (-3.0800486 -1.778267 -2.4666512) to (3.0800486 1.778267 2.4666512) with tilt (-1.8163524e-08 3.9237572e-06 -2.1965726e-08) triclinic box = (-3.0800486 -1.778267 -2.4672705) to (3.0800486 1.778267 2.4672705) with tilt (-1.8163524e-08 3.9237572e-06 -2.1965726e-08) triclinic box = (-3.0800486 -1.778267 -2.4672705) to (3.0800486 1.778267 2.4672705) with tilt (-1.8168084e-08 3.9237572e-06 -2.1965726e-08) triclinic box = (-3.0800486 -1.778267 -2.4672705) to (3.0800486 1.778267 2.4672705) with tilt (-1.8168084e-08 3.9247423e-06 -2.1965726e-08) triclinic box = (-3.0800486 -1.778267 -2.4672705) to (3.0800486 1.778267 2.4672705) with tilt (-1.8168084e-08 3.9247423e-06 -2.1971241e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097458 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201576 estimated relative force accuracy = 3.6744683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.18025185 -4.3273743 13246.129 13246.093 14200.612 0.0039524908 -0.048967906 0.0025902025 -99.791622 13072.913 13072.877 14014.914 0.0039008052 -0.048327566 0.0025563311 Loop time of 5.01e-07 on 1 procs for 0 steps with 10 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 | | 5.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0808217 -1.778267 -2.4672705) to (3.0808217 1.778267 2.4672705) with tilt (-1.8168084e-08 3.9247423e-06 -2.1971241e-08) triclinic box = (-3.0808217 -1.7787134 -2.4672705) to (3.0808217 1.7787134 2.4672705) with tilt (-1.8168084e-08 3.9247423e-06 -2.1971241e-08) triclinic box = (-3.0808217 -1.7787134 -2.4678897) to (3.0808217 1.7787134 2.4678897) with tilt (-1.8168084e-08 3.9247423e-06 -2.1971241e-08) triclinic box = (-3.0808217 -1.7787134 -2.4678897) to (3.0808217 1.7787134 2.4678897) with tilt (-1.8172644e-08 3.9247423e-06 -2.1971241e-08) triclinic box = (-3.0808217 -1.7787134 -2.4678897) to (3.0808217 1.7787134 2.4678897) with tilt (-1.8172644e-08 3.9257274e-06 -2.1971241e-08) triclinic box = (-3.0808217 -1.7787134 -2.4678897) to (3.0808217 1.7787134 2.4678897) with tilt (-1.8172644e-08 3.9257274e-06 -2.1976755e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096277 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220583 estimated relative force accuracy = 3.6757494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.16915289 -4.3274384 12302.991 12302.968 12875.216 0.012767166 -0.060220322 0.0016921104 -99.793102 12142.108 12142.085 12706.85 0.012600213 -0.059432837 0.0016699832 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815948 -1.7787134 -2.4678897) to (3.0815948 1.7787134 2.4678897) with tilt (-1.8172644e-08 3.9257274e-06 -2.1976755e-08) triclinic box = (-3.0815948 -1.7791597 -2.4678897) to (3.0815948 1.7791597 2.4678897) with tilt (-1.8172644e-08 3.9257274e-06 -2.1976755e-08) triclinic box = (-3.0815948 -1.7791597 -2.468509) to (3.0815948 1.7791597 2.468509) with tilt (-1.8172644e-08 3.9257274e-06 -2.1976755e-08) triclinic box = (-3.0815948 -1.7791597 -2.468509) to (3.0815948 1.7791597 2.468509) with tilt (-1.8177205e-08 3.9257274e-06 -2.1976755e-08) triclinic box = (-3.0815948 -1.7791597 -2.468509) to (3.0815948 1.7791597 2.468509) with tilt (-1.8177205e-08 3.9267126e-06 -2.1976755e-08) triclinic box = (-3.0815948 -1.7791597 -2.468509) to (3.0815948 1.7791597 2.468509) with tilt (-1.8177205e-08 3.9267126e-06 -2.198227e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095095 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210091 estimated relative force accuracy = 3.6770327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.15805326 -4.3275024 11364.446 11364.397 11552.85 0.0019756318 -0.042814514 -0.0014702171 -99.794576 11215.836 11215.788 11401.777 0.001949797 -0.04225464 -0.0014509915 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823679 -1.7791597 -2.468509) to (3.0823679 1.7791597 2.468509) with tilt (-1.8177205e-08 3.9267126e-06 -2.198227e-08) triclinic box = (-3.0823679 -1.7796061 -2.468509) to (3.0823679 1.7796061 2.468509) with tilt (-1.8177205e-08 3.9267126e-06 -2.198227e-08) triclinic box = (-3.0823679 -1.7796061 -2.4691283) to (3.0823679 1.7796061 2.4691283) with tilt (-1.8177205e-08 3.9267126e-06 -2.198227e-08) triclinic box = (-3.0823679 -1.7796061 -2.4691283) to (3.0823679 1.7796061 2.4691283) with tilt (-1.8181765e-08 3.9267126e-06 -2.198227e-08) triclinic box = (-3.0823679 -1.7796061 -2.4691283) to (3.0823679 1.7796061 2.4691283) with tilt (-1.8181765e-08 3.9276977e-06 -2.198227e-08) triclinic box = (-3.0823679 -1.7796061 -2.4691283) to (3.0823679 1.7796061 2.4691283) with tilt (-1.8181765e-08 3.9276977e-06 -2.1987785e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093914 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214359 estimated relative force accuracy = 3.678318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.14695353 -4.327557 10431.299 10431.261 10234.935 0.0057524406 -0.056855229 0.0064623732 -99.795835 10294.891 10294.855 10101.096 0.0056772174 -0.056111749 0.0063778664 Loop time of 3.31e-07 on 1 procs for 0 steps with 10 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 | | 3.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.083141 -1.7796061 -2.4691283) to (3.083141 1.7796061 2.4691283) with tilt (-1.8181765e-08 3.9276977e-06 -2.1987785e-08) triclinic box = (-3.083141 -1.7800524 -2.4691283) to (3.083141 1.7800524 2.4691283) with tilt (-1.8181765e-08 3.9276977e-06 -2.1987785e-08) triclinic box = (-3.083141 -1.7800524 -2.4697476) to (3.083141 1.7800524 2.4697476) with tilt (-1.8181765e-08 3.9276977e-06 -2.1987785e-08) triclinic box = (-3.083141 -1.7800524 -2.4697476) to (3.083141 1.7800524 2.4697476) with tilt (-1.8186325e-08 3.9276977e-06 -2.1987785e-08) triclinic box = (-3.083141 -1.7800524 -2.4697476) to (3.083141 1.7800524 2.4697476) with tilt (-1.8186325e-08 3.9286828e-06 -2.1987785e-08) triclinic box = (-3.083141 -1.7800524 -2.4697476) to (3.083141 1.7800524 2.4697476) with tilt (-1.8186325e-08 3.9286828e-06 -2.19933e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092733 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218635 estimated relative force accuracy = 3.6796055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.13585574 -4.3276057 9502.7634 9502.7078 8922.106 0.0018654921 -0.058775574 0.0038193416 -99.796959 9378.4983 9378.4434 8805.434 0.0018410975 -0.058006981 0.003769397 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0839141 -1.7800524 -2.4697476) to (3.0839141 1.7800524 2.4697476) with tilt (-1.8186325e-08 3.9286828e-06 -2.19933e-08) triclinic box = (-3.0839141 -1.7804988 -2.4697476) to (3.0839141 1.7804988 2.4697476) with tilt (-1.8186325e-08 3.9286828e-06 -2.19933e-08) triclinic box = (-3.0839141 -1.7804988 -2.4703669) to (3.0839141 1.7804988 2.4703669) with tilt (-1.8186325e-08 3.9286828e-06 -2.19933e-08) triclinic box = (-3.0839141 -1.7804988 -2.4703669) to (3.0839141 1.7804988 2.4703669) with tilt (-1.8190885e-08 3.9286828e-06 -2.19933e-08) triclinic box = (-3.0839141 -1.7804988 -2.4703669) to (3.0839141 1.7804988 2.4703669) with tilt (-1.8190885e-08 3.929668e-06 -2.19933e-08) triclinic box = (-3.0839141 -1.7804988 -2.4703669) to (3.0839141 1.7804988 2.4703669) with tilt (-1.8190885e-08 3.929668e-06 -2.1998815e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091552 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222917 estimated relative force accuracy = 3.6808951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.12475873 -4.3276507 8578.7028 8578.6546 7613.4855 -0.00017965495 -0.05888358 -0.0011176481 -99.797998 8466.5214 8466.4738 7513.9259 -0.00017730565 -0.058113575 -0.001103033 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0846872 -1.7804988 -2.4703669) to (3.0846872 1.7804988 2.4703669) with tilt (-1.8190885e-08 3.929668e-06 -2.1998815e-08) triclinic box = (-3.0846872 -1.7809452 -2.4703669) to (3.0846872 1.7809452 2.4703669) with tilt (-1.8190885e-08 3.929668e-06 -2.1998815e-08) triclinic box = (-3.0846872 -1.7809452 -2.4709862) to (3.0846872 1.7809452 2.4709862) with tilt (-1.8190885e-08 3.929668e-06 -2.1998815e-08) triclinic box = (-3.0846872 -1.7809452 -2.4709862) to (3.0846872 1.7809452 2.4709862) with tilt (-1.8195446e-08 3.929668e-06 -2.1998815e-08) triclinic box = (-3.0846872 -1.7809452 -2.4709862) to (3.0846872 1.7809452 2.4709862) with tilt (-1.8195446e-08 3.9306531e-06 -2.1998815e-08) triclinic box = (-3.0846872 -1.7809452 -2.4709862) to (3.0846872 1.7809452 2.4709862) with tilt (-1.8195446e-08 3.9306531e-06 -2.200433e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227206 estimated relative force accuracy = 3.6821868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.11366202 -4.3276924 7659.244 7659.2033 6308.2399 0.0011460458 -0.057450142 0.0067812923 -99.798958 7559.0861 7559.0459 6225.7487 0.0011310593 -0.056698881 0.0066926151 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854603 -1.7809452 -2.4709862) to (3.0854603 1.7809452 2.4709862) with tilt (-1.8195446e-08 3.9306531e-06 -2.200433e-08) triclinic box = (-3.0854603 -1.7813915 -2.4709862) to (3.0854603 1.7813915 2.4709862) with tilt (-1.8195446e-08 3.9306531e-06 -2.200433e-08) triclinic box = (-3.0854603 -1.7813915 -2.4716055) to (3.0854603 1.7813915 2.4716055) with tilt (-1.8195446e-08 3.9306531e-06 -2.200433e-08) triclinic box = (-3.0854603 -1.7813915 -2.4716055) to (3.0854603 1.7813915 2.4716055) with tilt (-1.8200006e-08 3.9306531e-06 -2.200433e-08) triclinic box = (-3.0854603 -1.7813915 -2.4716055) to (3.0854603 1.7813915 2.4716055) with tilt (-1.8200006e-08 3.9316382e-06 -2.200433e-08) triclinic box = (-3.0854603 -1.7813915 -2.4716055) to (3.0854603 1.7813915 2.4716055) with tilt (-1.8200006e-08 3.9316382e-06 -2.2009845e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108919 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231502 estimated relative force accuracy = 3.6834805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.10256421 -4.3277239 6745.5239 6745.519 5007.9546 0.0043109405 -0.052879988 0.0074200208 -99.799685 6657.3145 6657.3096 4942.4669 0.0042545675 -0.05218849 0.0073229912 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0862334 -1.7813915 -2.4716055) to (3.0862334 1.7813915 2.4716055) with tilt (-1.8200006e-08 3.9316382e-06 -2.2009845e-08) triclinic box = (-3.0862334 -1.7818379 -2.4716055) to (3.0862334 1.7818379 2.4716055) with tilt (-1.8200006e-08 3.9316382e-06 -2.2009845e-08) triclinic box = (-3.0862334 -1.7818379 -2.4722248) to (3.0862334 1.7818379 2.4722248) with tilt (-1.8200006e-08 3.9316382e-06 -2.2009845e-08) triclinic box = (-3.0862334 -1.7818379 -2.4722248) to (3.0862334 1.7818379 2.4722248) with tilt (-1.8204566e-08 3.9316382e-06 -2.2009845e-08) triclinic box = (-3.0862334 -1.7818379 -2.4722248) to (3.0862334 1.7818379 2.4722248) with tilt (-1.8204566e-08 3.9326233e-06 -2.2009845e-08) triclinic box = (-3.0862334 -1.7818379 -2.4722248) to (3.0862334 1.7818379 2.4722248) with tilt (-1.8204566e-08 3.9326233e-06 -2.2015359e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108801 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235805 estimated relative force accuracy = 3.6847764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.091469581 -4.327753 5835.3843 5835.3575 3712.3815 0.0024095527 -0.060394707 0.000776875 -99.800356 5759.0765 5759.0501 3663.8356 0.0023780436 -0.059604941 0.00076671601 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0870065 -1.7818379 -2.4722248) to (3.0870065 1.7818379 2.4722248) with tilt (-1.8204566e-08 3.9326233e-06 -2.2015359e-08) triclinic box = (-3.0870065 -1.7822842 -2.4722248) to (3.0870065 1.7822842 2.4722248) with tilt (-1.8204566e-08 3.9326233e-06 -2.2015359e-08) triclinic box = (-3.0870065 -1.7822842 -2.4728441) to (3.0870065 1.7822842 2.4728441) with tilt (-1.8204566e-08 3.9326233e-06 -2.2015359e-08) triclinic box = (-3.0870065 -1.7822842 -2.4728441) to (3.0870065 1.7822842 2.4728441) with tilt (-1.8209126e-08 3.9326233e-06 -2.2015359e-08) triclinic box = (-3.0870065 -1.7822842 -2.4728441) to (3.0870065 1.7822842 2.4728441) with tilt (-1.8209126e-08 3.9336085e-06 -2.2015359e-08) triclinic box = (-3.0870065 -1.7822842 -2.4728441) to (3.0870065 1.7822842 2.4728441) with tilt (-1.8209126e-08 3.9336085e-06 -2.2020874e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086829 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240115 estimated relative force accuracy = 3.6860744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.080374469 -4.327776 4930.2752 4930.231 2420.4555 0.0013075786 -0.051773604 0.0038339155 -99.800886 4865.8033 4865.7597 2388.8039 0.0012904797 -0.051096574 0.0037837804 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877796 -1.7822842 -2.4728441) to (3.0877796 1.7822842 2.4728441) with tilt (-1.8209126e-08 3.9336085e-06 -2.2020874e-08) triclinic box = (-3.0877796 -1.7827306 -2.4728441) to (3.0877796 1.7827306 2.4728441) with tilt (-1.8209126e-08 3.9336085e-06 -2.2020874e-08) triclinic box = (-3.0877796 -1.7827306 -2.4734634) to (3.0877796 1.7827306 2.4734634) with tilt (-1.8209126e-08 3.9336085e-06 -2.2020874e-08) triclinic box = (-3.0877796 -1.7827306 -2.4734634) to (3.0877796 1.7827306 2.4734634) with tilt (-1.8213687e-08 3.9336085e-06 -2.2020874e-08) triclinic box = (-3.0877796 -1.7827306 -2.4734634) to (3.0877796 1.7827306 2.4734634) with tilt (-1.8213687e-08 3.9345936e-06 -2.2020874e-08) triclinic box = (-3.0877796 -1.7827306 -2.4734634) to (3.0877796 1.7827306 2.4734634) with tilt (-1.8213687e-08 3.9345936e-06 -2.2026389e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085649 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244433 estimated relative force accuracy = 3.6873745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.069278627 -4.3277953 4030.1925 4030.1429 1132.281 0.0012374508 -0.053746158 0.006972585 -99.801331 3977.4908 3977.4418 1117.4745 0.0012212689 -0.053043334 0.0068814064 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0885527 -1.7827306 -2.4734634) to (3.0885527 1.7827306 2.4734634) with tilt (-1.8213687e-08 3.9345936e-06 -2.2026389e-08) triclinic box = (-3.0885527 -1.7831769 -2.4734634) to (3.0885527 1.7831769 2.4734634) with tilt (-1.8213687e-08 3.9345936e-06 -2.2026389e-08) triclinic box = (-3.0885527 -1.7831769 -2.4740827) to (3.0885527 1.7831769 2.4740827) with tilt (-1.8213687e-08 3.9345936e-06 -2.2026389e-08) triclinic box = (-3.0885527 -1.7831769 -2.4740827) to (3.0885527 1.7831769 2.4740827) with tilt (-1.8218247e-08 3.9345936e-06 -2.2026389e-08) triclinic box = (-3.0885527 -1.7831769 -2.4740827) to (3.0885527 1.7831769 2.4740827) with tilt (-1.8218247e-08 3.9355787e-06 -2.2026389e-08) triclinic box = (-3.0885527 -1.7831769 -2.4740827) to (3.0885527 1.7831769 2.4740827) with tilt (-1.8218247e-08 3.9355787e-06 -2.2031904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084469 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248757 estimated relative force accuracy = 3.6886767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.058185484 -4.3277996 3137.8658 3137.8237 -147.89613 -0.0026200705 -0.056711569 0.0013752329 -99.80143 3096.8328 3096.7912 -145.96214 -0.0025858085 -0.055969967 0.0013572493 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893258 -1.7831769 -2.4740827) to (3.0893258 1.7831769 2.4740827) with tilt (-1.8218247e-08 3.9355787e-06 -2.2031904e-08) triclinic box = (-3.0893258 -1.7836233 -2.4740827) to (3.0893258 1.7836233 2.4740827) with tilt (-1.8218247e-08 3.9355787e-06 -2.2031904e-08) triclinic box = (-3.0893258 -1.7836233 -2.474702) to (3.0893258 1.7836233 2.474702) with tilt (-1.8218247e-08 3.9355787e-06 -2.2031904e-08) triclinic box = (-3.0893258 -1.7836233 -2.474702) to (3.0893258 1.7836233 2.474702) with tilt (-1.8222807e-08 3.9355787e-06 -2.2031904e-08) triclinic box = (-3.0893258 -1.7836233 -2.474702) to (3.0893258 1.7836233 2.474702) with tilt (-1.8222807e-08 3.9365638e-06 -2.2031904e-08) triclinic box = (-3.0893258 -1.7836233 -2.474702) to (3.0893258 1.7836233 2.474702) with tilt (-1.8222807e-08 3.9365638e-06 -2.2037419e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083289 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253088 estimated relative force accuracy = 3.689981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.047092495 -4.327804 2246.9479 2246.9158 -1426.8097 0.0032005637 -0.062390559 0.0010799654 -99.801531 2217.5652 2217.5334 -1408.1517 0.0031587108 -0.061574694 0.0010658429 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900989 -1.7836233 -2.474702) to (3.0900989 1.7836233 2.474702) with tilt (-1.8222807e-08 3.9365638e-06 -2.2037419e-08) triclinic box = (-3.0900989 -1.7840696 -2.474702) to (3.0900989 1.7840696 2.474702) with tilt (-1.8222807e-08 3.9365638e-06 -2.2037419e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8222807e-08 3.9365638e-06 -2.2037419e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.9365638e-06 -2.2037419e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.937549e-06 -2.2037419e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.937549e-06 -2.2042934e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108211 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257426 estimated relative force accuracy = 3.6912874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.035998752 -4.3278097 1360.3112 1360.2788 -2702.1021 0.0088594275 -0.054359398 0.00062232663 -99.801663 1342.5228 1342.4908 -2666.7674 0.0087435751 -0.053648555 0.00061418863 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.090872 -1.7840696 -2.4753213) to (3.090872 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.937549e-06 -2.2042934e-08) triclinic box = (-3.090872 -1.784516 -2.4753213) to (3.090872 1.784516 2.4753213) with tilt (-1.8227367e-08 3.937549e-06 -2.2042934e-08) triclinic box = (-3.090872 -1.784516 -2.4759406) to (3.090872 1.784516 2.4759406) with tilt (-1.8227367e-08 3.937549e-06 -2.2042934e-08) triclinic box = (-3.090872 -1.784516 -2.4759406) to (3.090872 1.784516 2.4759406) with tilt (-1.8231928e-08 3.937549e-06 -2.2042934e-08) triclinic box = (-3.090872 -1.784516 -2.4759406) to (3.090872 1.784516 2.4759406) with tilt (-1.8231928e-08 3.9385341e-06 -2.2042934e-08) triclinic box = (-3.090872 -1.784516 -2.4759406) to (3.090872 1.784516 2.4759406) with tilt (-1.8231928e-08 3.9385341e-06 -2.2048449e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108093 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261771 estimated relative force accuracy = 3.6925959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.0249062 -4.3278063 478.48937 478.42285 -3973.2438 0.0058766031 -0.056085792 0.00031194972 -99.801585 472.2323 472.16665 -3921.2868 0.0057997564 -0.055352373 0.00030787043 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916451 -1.784516 -2.4759406) to (3.0916451 1.784516 2.4759406) with tilt (-1.8231928e-08 3.9385341e-06 -2.2048449e-08) triclinic box = (-3.0916451 -1.7849623 -2.4759406) to (3.0916451 1.7849623 2.4759406) with tilt (-1.8231928e-08 3.9385341e-06 -2.2048449e-08) triclinic box = (-3.0916451 -1.7849623 -2.4765599) to (3.0916451 1.7849623 2.4765599) with tilt (-1.8231928e-08 3.9385341e-06 -2.2048449e-08) triclinic box = (-3.0916451 -1.7849623 -2.4765599) to (3.0916451 1.7849623 2.4765599) with tilt (-1.8236488e-08 3.9385341e-06 -2.2048449e-08) triclinic box = (-3.0916451 -1.7849623 -2.4765599) to (3.0916451 1.7849623 2.4765599) with tilt (-1.8236488e-08 3.9395192e-06 -2.2048449e-08) triclinic box = (-3.0916451 -1.7849623 -2.4765599) to (3.0916451 1.7849623 2.4765599) with tilt (-1.8236488e-08 3.9395192e-06 -2.2053964e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079751 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266123 estimated relative force accuracy = 3.6939065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.013815057 -4.3277965 -399.06036 -399.09096 -5239.2244 -0.0017892244 -0.055837938 0.00098536787 -99.80136 -393.84195 -393.87215 -5170.7124 -0.0017658272 -0.05510776 0.00097248248 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0924182 -1.7849623 -2.4765599) to (3.0924182 1.7849623 2.4765599) with tilt (-1.8236488e-08 3.9395192e-06 -2.2053964e-08) triclinic box = (-3.0924182 -1.7854087 -2.4765599) to (3.0924182 1.7854087 2.4765599) with tilt (-1.8236488e-08 3.9395192e-06 -2.2053964e-08) triclinic box = (-3.0924182 -1.7854087 -2.4771792) to (3.0924182 1.7854087 2.4771792) with tilt (-1.8236488e-08 3.9395192e-06 -2.2053964e-08) triclinic box = (-3.0924182 -1.7854087 -2.4771792) to (3.0924182 1.7854087 2.4771792) with tilt (-1.8241048e-08 3.9395192e-06 -2.2053964e-08) triclinic box = (-3.0924182 -1.7854087 -2.4771792) to (3.0924182 1.7854087 2.4771792) with tilt (-1.8241048e-08 3.9405043e-06 -2.2053964e-08) triclinic box = (-3.0924182 -1.7854087 -2.4771792) to (3.0924182 1.7854087 2.4771792) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078571 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270482 estimated relative force accuracy = 3.6952192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.0027238752 -4.3277871 -1272.2456 -1272.2776 -6501.8422 0.0073728164 -0.058135356 0.00045478397 -99.801141 -1255.6088 -1255.6404 -6416.8193 0.007276404 -0.057375135 0.00044883688 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931913 -1.7854087 -2.4771792) to (3.0931913 1.7854087 2.4771792) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0931913 -1.785855 -2.4771792) to (3.0931913 1.785855 2.4771792) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0931913 -1.785855 -2.4777985) to (3.0931913 1.785855 2.4777985) with tilt (-1.8241048e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0931913 -1.785855 -2.4777985) to (3.0931913 1.785855 2.4777985) with tilt (-1.8245609e-08 3.9405043e-06 -2.2059478e-08) triclinic box = (-3.0931913 -1.785855 -2.4777985) to (3.0931913 1.785855 2.4777985) with tilt (-1.8245609e-08 3.9414895e-06 -2.2059478e-08) triclinic box = (-3.0931913 -1.785855 -2.4777985) to (3.0931913 1.785855 2.4777985) with tilt (-1.8245609e-08 3.9414895e-06 -2.2064993e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077392 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274848 estimated relative force accuracy = 3.696534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.008367739 -4.3277651 -2140.018 -2140.0546 -7761.0048 -0.0014275967 -0.045079302 -0.0084951541 -99.800634 -2112.0335 -2112.0696 -7659.5162 -0.0014089284 -0.044489812 -0.0083840652 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0939644 -1.785855 -2.4777985) to (3.0939644 1.785855 2.4777985) with tilt (-1.8245609e-08 3.9414895e-06 -2.2064993e-08) triclinic box = (-3.0939644 -1.7863014 -2.4777985) to (3.0939644 1.7863014 2.4777985) with tilt (-1.8245609e-08 3.9414895e-06 -2.2064993e-08) triclinic box = (-3.0939644 -1.7863014 -2.4784178) to (3.0939644 1.7863014 2.4784178) with tilt (-1.8245609e-08 3.9414895e-06 -2.2064993e-08) triclinic box = (-3.0939644 -1.7863014 -2.4784178) to (3.0939644 1.7863014 2.4784178) with tilt (-1.8250169e-08 3.9414895e-06 -2.2064993e-08) triclinic box = (-3.0939644 -1.7863014 -2.4784178) to (3.0939644 1.7863014 2.4784178) with tilt (-1.8250169e-08 3.9424746e-06 -2.2064993e-08) triclinic box = (-3.0939644 -1.7863014 -2.4784178) to (3.0939644 1.7863014 2.4784178) with tilt (-1.8250169e-08 3.9424746e-06 -2.2070508e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076213 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279221 estimated relative force accuracy = 3.6978509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.019456869 -4.327744 -3004.3169 -3004.3644 -9014.6068 0.0051073434 -0.056392433 0.0074958894 -99.800149 -2965.0302 -2965.0772 -8896.7252 0.005040556 -0.055655005 0.0073978677 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0947375 -1.7863014 -2.4784178) to (3.0947375 1.7863014 2.4784178) with tilt (-1.8250169e-08 3.9424746e-06 -2.2070508e-08) triclinic box = (-3.0947375 -1.7867477 -2.4784178) to (3.0947375 1.7867477 2.4784178) with tilt (-1.8250169e-08 3.9424746e-06 -2.2070508e-08) triclinic box = (-3.0947375 -1.7867477 -2.4790371) to (3.0947375 1.7867477 2.4790371) with tilt (-1.8250169e-08 3.9424746e-06 -2.2070508e-08) triclinic box = (-3.0947375 -1.7867477 -2.4790371) to (3.0947375 1.7867477 2.4790371) with tilt (-1.8254729e-08 3.9424746e-06 -2.2070508e-08) triclinic box = (-3.0947375 -1.7867477 -2.4790371) to (3.0947375 1.7867477 2.4790371) with tilt (-1.8254729e-08 3.9434597e-06 -2.2070508e-08) triclinic box = (-3.0947375 -1.7867477 -2.4790371) to (3.0947375 1.7867477 2.4790371) with tilt (-1.8254729e-08 3.9434597e-06 -2.2076023e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075034 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283601 estimated relative force accuracy = 3.6991699e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.030545788 -4.327715 -3863.8326 -3863.8597 -10264.561 -0.0021216823 -0.052233574 0.00057572252 -99.79948 -3813.3063 -3813.3331 -10130.334 -0.0020939376 -0.051550529 0.00056819395 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0955107 -1.7867477 -2.4790371) to (3.0955107 1.7867477 2.4790371) with tilt (-1.8254729e-08 3.9434597e-06 -2.2076023e-08) triclinic box = (-3.0955107 -1.7871941 -2.4790371) to (3.0955107 1.7871941 2.4790371) with tilt (-1.8254729e-08 3.9434597e-06 -2.2076023e-08) triclinic box = (-3.0955107 -1.7871941 -2.4796563) to (3.0955107 1.7871941 2.4796563) with tilt (-1.8254729e-08 3.9434597e-06 -2.2076023e-08) triclinic box = (-3.0955107 -1.7871941 -2.4796563) to (3.0955107 1.7871941 2.4796563) with tilt (-1.8259289e-08 3.9434597e-06 -2.2076023e-08) triclinic box = (-3.0955107 -1.7871941 -2.4796563) to (3.0955107 1.7871941 2.4796563) with tilt (-1.8259289e-08 3.9444448e-06 -2.2076023e-08) triclinic box = (-3.0955107 -1.7871941 -2.4796563) to (3.0955107 1.7871941 2.4796563) with tilt (-1.8259289e-08 3.9444448e-06 -2.2081538e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073856 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287988 estimated relative force accuracy = 3.700491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.041635402 -4.3276806 -4718.5177 -4718.5558 -11511.565 0.0073181775 -0.053394477 -0.0010785417 -99.798687 -4656.8149 -4656.8525 -11361.032 0.0072224796 -0.052696251 -0.0010644379 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962838 -1.7871941 -2.4796563) to (3.0962838 1.7871941 2.4796563) with tilt (-1.8259289e-08 3.9444448e-06 -2.2081538e-08) triclinic box = (-3.0962838 -1.7876404 -2.4796563) to (3.0962838 1.7876404 2.4796563) with tilt (-1.8259289e-08 3.9444448e-06 -2.2081538e-08) triclinic box = (-3.0962838 -1.7876404 -2.4802756) to (3.0962838 1.7876404 2.4802756) with tilt (-1.8259289e-08 3.9444448e-06 -2.2081538e-08) triclinic box = (-3.0962838 -1.7876404 -2.4802756) to (3.0962838 1.7876404 2.4802756) with tilt (-1.826385e-08 3.9444448e-06 -2.2081538e-08) triclinic box = (-3.0962838 -1.7876404 -2.4802756) to (3.0962838 1.7876404 2.4802756) with tilt (-1.826385e-08 3.94543e-06 -2.2081538e-08) triclinic box = (-3.0962838 -1.7876404 -2.4802756) to (3.0962838 1.7876404 2.4802756) with tilt (-1.826385e-08 3.94543e-06 -2.2087053e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072677 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292382 estimated relative force accuracy = 3.7018142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.052723516 -4.3276445 -5569.1217 -5569.1721 -12753.375 0.004925713 -0.048832645 -6.4910318e-05 -99.797854 -5496.2958 -5496.3455 -12586.603 0.0048613008 -0.048194073 -6.4061503e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970569 -1.7876404 -2.4802756) to (3.0970569 1.7876404 2.4802756) with tilt (-1.826385e-08 3.94543e-06 -2.2087053e-08) triclinic box = (-3.0970569 -1.7880868 -2.4802756) to (3.0970569 1.7880868 2.4802756) with tilt (-1.826385e-08 3.94543e-06 -2.2087053e-08) triclinic box = (-3.0970569 -1.7880868 -2.4808949) to (3.0970569 1.7880868 2.4808949) with tilt (-1.826385e-08 3.94543e-06 -2.2087053e-08) triclinic box = (-3.0970569 -1.7880868 -2.4808949) to (3.0970569 1.7880868 2.4808949) with tilt (-1.826841e-08 3.94543e-06 -2.2087053e-08) triclinic box = (-3.0970569 -1.7880868 -2.4808949) to (3.0970569 1.7880868 2.4808949) with tilt (-1.826841e-08 3.9464151e-06 -2.2087053e-08) triclinic box = (-3.0970569 -1.7880868 -2.4808949) to (3.0970569 1.7880868 2.4808949) with tilt (-1.826841e-08 3.9464151e-06 -2.2092568e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071499 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012296782 estimated relative force accuracy = 3.7031395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.063810418 -4.3275992 -6415.5191 -6415.5498 -13990.943 0.0080137588 -0.063714946 0.006006224 -99.796809 -6331.6251 -6331.6553 -13807.987 0.0079089651 -0.062881763 0.0059276822 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.09783 -1.7880868 -2.4808949) to (3.09783 1.7880868 2.4808949) with tilt (-1.826841e-08 3.9464151e-06 -2.2092568e-08) triclinic box = (-3.09783 -1.7885331 -2.4808949) to (3.09783 1.7885331 2.4808949) with tilt (-1.826841e-08 3.9464151e-06 -2.2092568e-08) triclinic box = (-3.09783 -1.7885331 -2.4815142) to (3.09783 1.7885331 2.4815142) with tilt (-1.826841e-08 3.9464151e-06 -2.2092568e-08) triclinic box = (-3.09783 -1.7885331 -2.4815142) to (3.09783 1.7885331 2.4815142) with tilt (-1.827297e-08 3.9464151e-06 -2.2092568e-08) triclinic box = (-3.09783 -1.7885331 -2.4815142) to (3.09783 1.7885331 2.4815142) with tilt (-1.827297e-08 3.9474002e-06 -2.2092568e-08) triclinic box = (-3.09783 -1.7885331 -2.4815142) to (3.09783 1.7885331 2.4815142) with tilt (-1.827297e-08 3.9474002e-06 -2.2098083e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070321 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001230119 estimated relative force accuracy = 3.7044669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.074897995 -4.3275524 -7257.3636 -7257.4061 -15225.644 0.0055237204 -0.044052365 0.0024630255 -99.795729 -7162.461 -7162.5029 -15026.542 0.0054514882 -0.043476304 0.0024308171 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0986031 -1.7885331 -2.4815142) to (3.0986031 1.7885331 2.4815142) with tilt (-1.827297e-08 3.9474002e-06 -2.2098083e-08) triclinic box = (-3.0986031 -1.7889795 -2.4815142) to (3.0986031 1.7889795 2.4815142) with tilt (-1.827297e-08 3.9474002e-06 -2.2098083e-08) triclinic box = (-3.0986031 -1.7889795 -2.4821335) to (3.0986031 1.7889795 2.4821335) with tilt (-1.827297e-08 3.9474002e-06 -2.2098083e-08) triclinic box = (-3.0986031 -1.7889795 -2.4821335) to (3.0986031 1.7889795 2.4821335) with tilt (-1.827753e-08 3.9474002e-06 -2.2098083e-08) triclinic box = (-3.0986031 -1.7889795 -2.4821335) to (3.0986031 1.7889795 2.4821335) with tilt (-1.827753e-08 3.9483853e-06 -2.2098083e-08) triclinic box = (-3.0986031 -1.7889795 -2.4821335) to (3.0986031 1.7889795 2.4821335) with tilt (-1.827753e-08 3.9483853e-06 -2.2103597e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069143 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012305605 estimated relative force accuracy = 3.7057963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.085984691 -4.3274873 -8091.7596 -8091.7871 -16450.389 -0.0014038789 -0.041879098 0.010436617 -99.794228 -7985.9458 -7985.973 -16235.272 -0.0013855208 -0.041331456 0.01030014 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993762 -1.7889795 -2.4821335) to (3.0993762 1.7889795 2.4821335) with tilt (-1.827753e-08 3.9483853e-06 -2.2103597e-08) triclinic box = (-3.0993762 -1.7894258 -2.4821335) to (3.0993762 1.7894258 2.4821335) with tilt (-1.827753e-08 3.9483853e-06 -2.2103597e-08) triclinic box = (-3.0993762 -1.7894258 -2.4827528) to (3.0993762 1.7894258 2.4827528) with tilt (-1.827753e-08 3.9483853e-06 -2.2103597e-08) triclinic box = (-3.0993762 -1.7894258 -2.4827528) to (3.0993762 1.7894258 2.4827528) with tilt (-1.8282091e-08 3.9483853e-06 -2.2103597e-08) triclinic box = (-3.0993762 -1.7894258 -2.4827528) to (3.0993762 1.7894258 2.4827528) with tilt (-1.8282091e-08 3.9493705e-06 -2.2103597e-08) triclinic box = (-3.0993762 -1.7894258 -2.4827528) to (3.0993762 1.7894258 2.4827528) with tilt (-1.8282091e-08 3.9493705e-06 -2.2109112e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067965 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012310026 estimated relative force accuracy = 3.7071279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.097070218 -4.3274294 -8925.2456 -8925.2943 -17676.224 0.0093807465 -0.054208631 0.0053302539 -99.792893 -8808.5325 -8808.5806 -17445.077 0.009258077 -0.053499759 0.0052605516 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001493 -1.7894258 -2.4827528) to (3.1001493 1.7894258 2.4827528) with tilt (-1.8282091e-08 3.9493705e-06 -2.2109112e-08) triclinic box = (-3.1001493 -1.7898722 -2.4827528) to (3.1001493 1.7898722 2.4827528) with tilt (-1.8282091e-08 3.9493705e-06 -2.2109112e-08) triclinic box = (-3.1001493 -1.7898722 -2.4833721) to (3.1001493 1.7898722 2.4833721) with tilt (-1.8282091e-08 3.9493705e-06 -2.2109112e-08) triclinic box = (-3.1001493 -1.7898722 -2.4833721) to (3.1001493 1.7898722 2.4833721) with tilt (-1.8286651e-08 3.9493705e-06 -2.2109112e-08) triclinic box = (-3.1001493 -1.7898722 -2.4833721) to (3.1001493 1.7898722 2.4833721) with tilt (-1.8286651e-08 3.9503556e-06 -2.2109112e-08) triclinic box = (-3.1001493 -1.7898722 -2.4833721) to (3.1001493 1.7898722 2.4833721) with tilt (-1.8286651e-08 3.9503556e-06 -2.2114627e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31066787 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012314455 estimated relative force accuracy = 3.7084615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.10815557 -4.3273664 -9754.3177 -9754.3364 -18898.381 0.01015071 -0.038381107 0.0023635926 -99.79144 -9626.763 -9626.7815 -18651.252 0.010017972 -0.037879207 0.0023326845 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1009224 -1.7898722 -2.4833721) to (3.1009224 1.7898722 2.4833721) with tilt (-1.8286651e-08 3.9503556e-06 -2.2114627e-08) triclinic box = (-3.1009224 -1.7903185 -2.4833721) to (3.1009224 1.7903185 2.4833721) with tilt (-1.8286651e-08 3.9503556e-06 -2.2114627e-08) triclinic box = (-3.1009224 -1.7903185 -2.4839914) to (3.1009224 1.7903185 2.4839914) with tilt (-1.8286651e-08 3.9503556e-06 -2.2114627e-08) triclinic box = (-3.1009224 -1.7903185 -2.4839914) to (3.1009224 1.7903185 2.4839914) with tilt (-1.8291211e-08 3.9503556e-06 -2.2114627e-08) triclinic box = (-3.1009224 -1.7903185 -2.4839914) to (3.1009224 1.7903185 2.4839914) with tilt (-1.8291211e-08 3.9513407e-06 -2.2114627e-08) triclinic box = (-3.1009224 -1.7903185 -2.4839914) to (3.1009224 1.7903185 2.4839914) with tilt (-1.8291211e-08 3.9513407e-06 -2.2120142e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3106561 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001231889 estimated relative force accuracy = 3.7097973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.11924032 -4.3272971 -10578.158 -10578.202 -20117.023 -0.0043409844 -0.056169487 -3.3286144e-05 -99.789842 -10439.83 -10439.874 -19853.958 -0.0042842185 -0.055434973 -3.2850869e-05 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016955 -1.7903185 -2.4839914) to (3.1016955 1.7903185 2.4839914) with tilt (-1.8291211e-08 3.9513407e-06 -2.2120142e-08) triclinic box = (-3.1016955 -1.7907649 -2.4839914) to (3.1016955 1.7907649 2.4839914) with tilt (-1.8291211e-08 3.9513407e-06 -2.2120142e-08) triclinic box = (-3.1016955 -1.7907649 -2.4846107) to (3.1016955 1.7907649 2.4846107) with tilt (-1.8291211e-08 3.9513407e-06 -2.2120142e-08) triclinic box = (-3.1016955 -1.7907649 -2.4846107) to (3.1016955 1.7907649 2.4846107) with tilt (-1.8295771e-08 3.9513407e-06 -2.2120142e-08) triclinic box = (-3.1016955 -1.7907649 -2.4846107) to (3.1016955 1.7907649 2.4846107) with tilt (-1.8295771e-08 3.9523259e-06 -2.2120142e-08) triclinic box = (-3.1016955 -1.7907649 -2.4846107) to (3.1016955 1.7907649 2.4846107) with tilt (-1.8295771e-08 3.9523259e-06 -2.2125657e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064432 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012323333 estimated relative force accuracy = 3.7111351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.13032557 -4.3272243 -11398.667 -11398.683 -21330.879 -0.0014296697 -0.05399219 0.0016391388 -99.788163 -11249.61 -11249.626 -21051.941 -0.0014109743 -0.053286148 0.0016177043 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024686 -1.7907649 -2.4846107) to (3.1024686 1.7907649 2.4846107) with tilt (-1.8295771e-08 3.9523259e-06 -2.2125657e-08) triclinic box = (-3.1024686 -1.7912113 -2.4846107) to (3.1024686 1.7912113 2.4846107) with tilt (-1.8295771e-08 3.9523259e-06 -2.2125657e-08) triclinic box = (-3.1024686 -1.7912113 -2.48523) to (3.1024686 1.7912113 2.48523) with tilt (-1.8295771e-08 3.9523259e-06 -2.2125657e-08) triclinic box = (-3.1024686 -1.7912113 -2.48523) to (3.1024686 1.7912113 2.48523) with tilt (-1.8300332e-08 3.9523259e-06 -2.2125657e-08) triclinic box = (-3.1024686 -1.7912113 -2.48523) to (3.1024686 1.7912113 2.48523) with tilt (-1.8300332e-08 3.953311e-06 -2.2125657e-08) triclinic box = (-3.1024686 -1.7912113 -2.48523) to (3.1024686 1.7912113 2.48523) with tilt (-1.8300332e-08 3.953311e-06 -2.2131172e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063255 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012327782 estimated relative force accuracy = 3.712475e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.14140736 -4.327146 -12214.651 -12214.677 -22541.1 0.0073428296 -0.069259337 -0.0016726041 -99.786359 -12054.923 -12054.949 -22246.336 0.0072468094 -0.068353651 -0.0016507319 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1032417 -1.7912113 -2.48523) to (3.1032417 1.7912113 2.48523) with tilt (-1.8300332e-08 3.953311e-06 -2.2131172e-08) triclinic box = (-3.1032417 -1.7916576 -2.48523) to (3.1032417 1.7916576 2.48523) with tilt (-1.8300332e-08 3.953311e-06 -2.2131172e-08) triclinic box = (-3.1032417 -1.7916576 -2.4858493) to (3.1032417 1.7916576 2.4858493) with tilt (-1.8300332e-08 3.953311e-06 -2.2131172e-08) triclinic box = (-3.1032417 -1.7916576 -2.4858493) to (3.1032417 1.7916576 2.4858493) with tilt (-1.8304892e-08 3.953311e-06 -2.2131172e-08) triclinic box = (-3.1032417 -1.7916576 -2.4858493) to (3.1032417 1.7916576 2.4858493) with tilt (-1.8304892e-08 3.9542961e-06 -2.2131172e-08) triclinic box = (-3.1032417 -1.7916576 -2.4858493) to (3.1032417 1.7916576 2.4858493) with tilt (-1.8304892e-08 3.9542961e-06 -2.2136687e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31062078 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012332239 estimated relative force accuracy = 3.713817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.15249051 -4.3270623 -13025.637 -13025.676 -23747.922 -0.0011011177 -0.066875702 6.0555647e-05 -99.784429 -12855.304 -12855.342 -23437.377 -0.0010867187 -0.066001186 5.9763777e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1040148 -1.7916576 -2.4858493) to (3.1040148 1.7916576 2.4858493) with tilt (-1.8304892e-08 3.9542961e-06 -2.2136687e-08) triclinic box = (-3.1040148 -1.792104 -2.4858493) to (3.1040148 1.792104 2.4858493) with tilt (-1.8304892e-08 3.9542961e-06 -2.2136687e-08) triclinic box = (-3.1040148 -1.792104 -2.4864686) to (3.1040148 1.792104 2.4864686) with tilt (-1.8304892e-08 3.9542961e-06 -2.2136687e-08) triclinic box = (-3.1040148 -1.792104 -2.4864686) to (3.1040148 1.792104 2.4864686) with tilt (-1.8309452e-08 3.9542961e-06 -2.2136687e-08) triclinic box = (-3.1040148 -1.792104 -2.4864686) to (3.1040148 1.792104 2.4864686) with tilt (-1.8309452e-08 3.9552812e-06 -2.2136687e-08) triclinic box = (-3.1040148 -1.792104 -2.4864686) to (3.1040148 1.792104 2.4864686) with tilt (-1.8309452e-08 3.9552812e-06 -2.2142201e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31060901 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012336702 estimated relative force accuracy = 3.7151611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.1635738 -4.3269736 -13832.955 -13832.985 -24950.251 -0.00015684626 -0.054424638 0.0035072533 -99.782382 -13652.066 -13652.095 -24623.983 -0.00015479523 -0.053712942 0.0034613899 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5308 Ave neighs/atom = 530.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047879 -1.792104 -2.4864686) to (3.1047879 1.792104 2.4864686) with tilt (-1.8309452e-08 3.9552812e-06 -2.2142201e-08) triclinic box = (-3.1047879 -1.7925503 -2.4864686) to (3.1047879 1.7925503 2.4864686) with tilt (-1.8309452e-08 3.9552812e-06 -2.2142201e-08) triclinic box = (-3.1047879 -1.7925503 -2.4870879) to (3.1047879 1.7925503 2.4870879) with tilt (-1.8309452e-08 3.9552812e-06 -2.2142201e-08) triclinic box = (-3.1047879 -1.7925503 -2.4870879) to (3.1047879 1.7925503 2.4870879) with tilt (-1.8314012e-08 3.9552812e-06 -2.2142201e-08) triclinic box = (-3.1047879 -1.7925503 -2.4870879) to (3.1047879 1.7925503 2.4870879) with tilt (-1.8314012e-08 3.9562664e-06 -2.2142201e-08) triclinic box = (-3.1047879 -1.7925503 -2.4870879) to (3.1047879 1.7925503 2.4870879) with tilt (-1.8314012e-08 3.9562664e-06 -2.2147716e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31059724 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012341172 estimated relative force accuracy = 3.7165073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.17465505 -4.3268823 -14636.462 -14636.501 -26148.801 0.00052696943 -0.046478832 0.0013444955 -99.780277 -14445.065 -14445.103 -25806.86 0.00052007839 -0.045871041 0.0013269139 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105561 -1.7925503 -2.4870879) to (3.105561 1.7925503 2.4870879) with tilt (-1.8314012e-08 3.9562664e-06 -2.2147716e-08) triclinic box = (-3.105561 -1.7929967 -2.4870879) to (3.105561 1.7929967 2.4870879) with tilt (-1.8314012e-08 3.9562664e-06 -2.2147716e-08) triclinic box = (-3.105561 -1.7929967 -2.4877072) to (3.105561 1.7929967 2.4877072) with tilt (-1.8314012e-08 3.9562664e-06 -2.2147716e-08) triclinic box = (-3.105561 -1.7929967 -2.4877072) to (3.105561 1.7929967 2.4877072) with tilt (-1.8318573e-08 3.9562664e-06 -2.2147716e-08) triclinic box = (-3.105561 -1.7929967 -2.4877072) to (3.105561 1.7929967 2.4877072) with tilt (-1.8318573e-08 3.9572515e-06 -2.2147716e-08) triclinic box = (-3.105561 -1.7929967 -2.4877072) to (3.105561 1.7929967 2.4877072) with tilt (-1.8318573e-08 3.9572515e-06 -2.2153231e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31058548 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012345649 estimated relative force accuracy = 3.7178556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.18573611 -4.3267839 -15435.629 -15435.673 -27343.813 0.0054769202 -0.067883129 0.0049730722 -99.778008 -15233.782 -15233.825 -26986.245 0.0054053 -0.066995439 0.0049080407 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063341 -1.7929967 -2.4877072) to (3.1063341 1.7929967 2.4877072) with tilt (-1.8318573e-08 3.9572515e-06 -2.2153231e-08) triclinic box = (-3.1063341 -1.793443 -2.4877072) to (3.1063341 1.793443 2.4877072) with tilt (-1.8318573e-08 3.9572515e-06 -2.2153231e-08) triclinic box = (-3.1063341 -1.793443 -2.4883265) to (3.1063341 1.793443 2.4883265) with tilt (-1.8318573e-08 3.9572515e-06 -2.2153231e-08) triclinic box = (-3.1063341 -1.793443 -2.4883265) to (3.1063341 1.793443 2.4883265) with tilt (-1.8323133e-08 3.9572515e-06 -2.2153231e-08) triclinic box = (-3.1063341 -1.793443 -2.4883265) to (3.1063341 1.793443 2.4883265) with tilt (-1.8323133e-08 3.9582366e-06 -2.2153231e-08) triclinic box = (-3.1063341 -1.793443 -2.4883265) to (3.1063341 1.793443 2.4883265) with tilt (-1.8323133e-08 3.9582366e-06 -2.2158746e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31057371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012350133 estimated relative force accuracy = 3.7192059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.19681674 -4.3266805 -16230.089 -16230.13 -28535.014 0.007436295 -0.052520615 0.013472704 -99.775624 -16017.852 -16017.893 -28161.869 0.0073390526 -0.051833816 0.013296525 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1071072 -1.793443 -2.4883265) to (3.1071072 1.793443 2.4883265) with tilt (-1.8323133e-08 3.9582366e-06 -2.2158746e-08) triclinic box = (-3.1071072 -1.7938894 -2.4883265) to (3.1071072 1.7938894 2.4883265) with tilt (-1.8323133e-08 3.9582366e-06 -2.2158746e-08) triclinic box = (-3.1071072 -1.7938894 -2.4889458) to (3.1071072 1.7938894 2.4889458) with tilt (-1.8323133e-08 3.9582366e-06 -2.2158746e-08) triclinic box = (-3.1071072 -1.7938894 -2.4889458) to (3.1071072 1.7938894 2.4889458) with tilt (-1.8327693e-08 3.9582366e-06 -2.2158746e-08) triclinic box = (-3.1071072 -1.7938894 -2.4889458) to (3.1071072 1.7938894 2.4889458) with tilt (-1.8327693e-08 3.9592217e-06 -2.2158746e-08) triclinic box = (-3.1071072 -1.7938894 -2.4889458) to (3.1071072 1.7938894 2.4889458) with tilt (-1.8327693e-08 3.9592217e-06 -2.2164261e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31056195 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012354624 estimated relative force accuracy = 3.7205584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.20789831 -4.3265752 -17021.152 -17021.176 -29722.125 0.0065462146 -0.044816186 0.0035392602 -99.773195 -16798.571 -16798.595 -29333.456 0.0064606115 -0.044230137 0.0034929783 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078803 -1.7938894 -2.4889458) to (3.1078803 1.7938894 2.4889458) with tilt (-1.8327693e-08 3.9592217e-06 -2.2164261e-08) triclinic box = (-3.1078803 -1.7943357 -2.4889458) to (3.1078803 1.7943357 2.4889458) with tilt (-1.8327693e-08 3.9592217e-06 -2.2164261e-08) triclinic box = (-3.1078803 -1.7943357 -2.4895651) to (3.1078803 1.7943357 2.4895651) with tilt (-1.8327693e-08 3.9592217e-06 -2.2164261e-08) triclinic box = (-3.1078803 -1.7943357 -2.4895651) to (3.1078803 1.7943357 2.4895651) with tilt (-1.8332253e-08 3.9592217e-06 -2.2164261e-08) triclinic box = (-3.1078803 -1.7943357 -2.4895651) to (3.1078803 1.7943357 2.4895651) with tilt (-1.8332253e-08 3.9602069e-06 -2.2164261e-08) triclinic box = (-3.1078803 -1.7943357 -2.4895651) to (3.1078803 1.7943357 2.4895651) with tilt (-1.8332253e-08 3.9602069e-06 -2.2169776e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31055019 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012359122 estimated relative force accuracy = 3.7219129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 348 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.21897672 -4.3264596 -17807.634 -17807.667 -30905.113 0.0012097978 -0.050074503 0.0006131644 -99.770528 -17574.768 -17574.801 -30500.975 0.0011939776 -0.049419693 0.00060514621 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 6.0820646066153560838 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-3.0900989 -1.7943357 -2.4895651) to (3.0900989 1.7943357 2.4895651) with tilt (-1.8332253e-08 3.9602069e-06 -2.2169776e-08) triclinic box = (-3.0900989 -1.7840696 -2.4895651) to (3.0900989 1.7840696 2.4895651) with tilt (-1.8332253e-08 3.9602069e-06 -2.2169776e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8332253e-08 3.9602069e-06 -2.2169776e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.9602069e-06 -2.2169776e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.937549e-06 -2.2169776e-08) triclinic box = (-3.0900989 -1.7840696 -2.4753213) to (3.0900989 1.7840696 2.4753213) with tilt (-1.8227367e-08 3.937549e-06 -2.2042934e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108211 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257426 estimated relative force accuracy = 3.6912874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 348 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0 -4.3278097 1360.3112 1360.2788 -2702.1021 0.008859432 -0.054359413 0.00062233306 -99.801663 1342.5228 1342.4908 -2666.7674 0.0087435796 -0.05364857 0.00061419498 354 0 -4.3278165 1173.4966 1173.458 -1924.4511 -0.0055671368 -0.037721172 0.00069279291 -99.80182 1158.1511 1158.113 -1899.2855 -0.0054943368 -0.037227902 0.00068373344 Loop time of 0.0193216 on 1 procs for 6 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8016626084715 -99.8018201065238 -99.8018201065238 Force two-norm initial, final = 5.2450212 4.0242608 Force max component initial, final = 4.2863471 3.0653844 Final line search alpha, max atom move = 3.9822188e-09 1.2207031e-08 Iterations, force evaluations = 6 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0040687 | 0.0040687 | 0.0040687 | 0.0 | 21.06 Bond | 1.2297e-05 | 1.2297e-05 | 1.2297e-05 | 0.0 | 0.06 Kspace | 0.0051335 | 0.0051335 | 0.0051335 | 0.0 | 26.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004577 | 0.0004577 | 0.0004577 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.186e-06 | 5.186e-06 | 5.186e-06 | 0.0 | 0.03 Other | | 0.009644 | | | 49.91 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31082143 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257052 estimated relative force accuracy = 3.6911749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 354 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.048105236 -4.3278165 1173.4965 1173.4579 -1950.2101 -0.0055673216 -0.038239443 0.00090930921 -99.80182 1158.151 1158.1129 -1924.7077 -0.0054945192 -0.037739396 0.00089741842 379 0.0038419049 -4.3278369 92.034116 91.978152 -5672.8904 0.00011038441 -0.049913258 0.0078606222 -99.802291 90.83061 90.775378 -5598.7075 0.00010894094 -0.049260555 0.0077578309 Loop time of 0.00628206 on 1 procs for 25 steps with 10 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 = -99.8018201074173 -99.8022677021898 -99.8022909823166 Force two-norm initial, final = 2.385589 0.20685238 Force max component initial, final = 1.1093331 0.088596433 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025161 | 0.0025161 | 0.0025161 | 0.0 | 40.05 Bond | 7.637e-06 | 7.637e-06 | 7.637e-06 | 0.0 | 0.12 Kspace | 0.00339 | 0.00339 | 0.00339 | 0.0 | 53.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030274 | 0.00030274 | 0.00030274 | 0.0 | 4.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.557e-05 | | | 1.04 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-3.0751388 -1.7843542 -2.4745781) to (3.0751388 1.7843542 2.4745781) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0751388 -1.7754324 -2.4745781) to (3.0751388 1.7754324 2.4745781) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0751388 -1.7754324 -2.4622052) to (3.0751388 1.7754324 2.4622052) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0751388 -1.7754324 -2.4622052) to (3.0751388 1.7754324 2.4622052) with tilt (-1.3063993e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0751388 -1.7754324 -2.4622052) to (3.0751388 1.7754324 2.4622052) with tilt (-1.3063993e-08 3.8688018e-06 -2.095138e-08) triclinic box = (-3.0751388 -1.7754324 -2.4622052) to (3.0751388 1.7754324 2.4622052) with tilt (-1.3063993e-08 3.8688018e-06 -2.0846623e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105749 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171689 estimated relative force accuracy = 3.6654681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.22582829 -4.3269809 18580.572 18580.544 20551.558 0.0074970451 -0.064422558 -0.0042978373 -99.782552 18337.599 18337.572 20282.811 0.0073990082 -0.063580121 -0.0042416356 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 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 | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0759115 -1.7754324 -2.4622052) to (3.0759115 1.7754324 2.4622052) with tilt (-1.3063993e-08 3.8688018e-06 -2.0846623e-08) triclinic box = (-3.0759115 -1.7758785 -2.4622052) to (3.0759115 1.7758785 2.4622052) with tilt (-1.3063993e-08 3.8688018e-06 -2.0846623e-08) triclinic box = (-3.0759115 -1.7758785 -2.4628238) to (3.0759115 1.7758785 2.4628238) with tilt (-1.3063993e-08 3.8688018e-06 -2.0846623e-08) triclinic box = (-3.0759115 -1.7758785 -2.4628238) to (3.0759115 1.7758785 2.4628238) with tilt (-1.3067275e-08 3.8688018e-06 -2.0846623e-08) triclinic box = (-3.0759115 -1.7758785 -2.4628238) to (3.0759115 1.7758785 2.4628238) with tilt (-1.3067275e-08 3.8697739e-06 -2.0846623e-08) triclinic box = (-3.0759115 -1.7758785 -2.4628238) to (3.0759115 1.7758785 2.4628238) with tilt (-1.3067275e-08 3.8697739e-06 -2.0851861e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104567 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012175891 estimated relative force accuracy = 3.6667335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.21472294 -4.3270762 17610.256 17610.204 19197.874 0.0027262453 -0.059951893 0.0010401149 -99.784748 17379.972 17379.92 18946.829 0.0026905949 -0.059167918 0.0010265136 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0766841 -1.7758785 -2.4628238) to (3.0766841 1.7758785 2.4628238) with tilt (-1.3067275e-08 3.8697739e-06 -2.0851861e-08) triclinic box = (-3.0766841 -1.7763246 -2.4628238) to (3.0766841 1.7763246 2.4628238) with tilt (-1.3067275e-08 3.8697739e-06 -2.0851861e-08) triclinic box = (-3.0766841 -1.7763246 -2.4634425) to (3.0766841 1.7763246 2.4634425) with tilt (-1.3067275e-08 3.8697739e-06 -2.0851861e-08) triclinic box = (-3.0766841 -1.7763246 -2.4634425) to (3.0766841 1.7763246 2.4634425) with tilt (-1.3070558e-08 3.8697739e-06 -2.0851861e-08) triclinic box = (-3.0766841 -1.7763246 -2.4634425) to (3.0766841 1.7763246 2.4634425) with tilt (-1.3070558e-08 3.8707459e-06 -2.0851861e-08) triclinic box = (-3.0766841 -1.7763246 -2.4634425) to (3.0766841 1.7763246 2.4634425) with tilt (-1.3070558e-08 3.8707459e-06 -2.0857099e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103386 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000121801 estimated relative force accuracy = 3.6680009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.20361886 -4.3271658 16644.697 16644.649 17849.847 -0.00067695992 -0.054434945 -0.0082551005 -99.786814 16427.038 16426.991 17616.429 -0.0006681075 -0.053723113 -0.0081471508 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0774568 -1.7763246 -2.4634425) to (3.0774568 1.7763246 2.4634425) with tilt (-1.3070558e-08 3.8707459e-06 -2.0857099e-08) triclinic box = (-3.0774568 -1.7767707 -2.4634425) to (3.0774568 1.7767707 2.4634425) with tilt (-1.3070558e-08 3.8707459e-06 -2.0857099e-08) triclinic box = (-3.0774568 -1.7767707 -2.4640611) to (3.0774568 1.7767707 2.4640611) with tilt (-1.3070558e-08 3.8707459e-06 -2.0857099e-08) triclinic box = (-3.0774568 -1.7767707 -2.4640611) to (3.0774568 1.7767707 2.4640611) with tilt (-1.307384e-08 3.8707459e-06 -2.0857099e-08) triclinic box = (-3.0774568 -1.7767707 -2.4640611) to (3.0774568 1.7767707 2.4640611) with tilt (-1.307384e-08 3.871718e-06 -2.0857099e-08) triclinic box = (-3.0774568 -1.7767707 -2.4640611) to (3.0774568 1.7767707 2.4640611) with tilt (-1.307384e-08 3.871718e-06 -2.0862336e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102204 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184316 estimated relative force accuracy = 3.6692704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.1925162 -4.327246 15684.53 15684.467 16506.221 0.0078709095 -0.050529894 0.0018280421 -99.788665 15479.428 15479.365 16290.373 0.0077679837 -0.049869128 0.0018041373 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0782294 -1.7767707 -2.4640611) to (3.0782294 1.7767707 2.4640611) with tilt (-1.307384e-08 3.871718e-06 -2.0862336e-08) triclinic box = (-3.0782294 -1.7772168 -2.4640611) to (3.0782294 1.7772168 2.4640611) with tilt (-1.307384e-08 3.871718e-06 -2.0862336e-08) triclinic box = (-3.0782294 -1.7772168 -2.4646798) to (3.0782294 1.7772168 2.4646798) with tilt (-1.307384e-08 3.871718e-06 -2.0862336e-08) triclinic box = (-3.0782294 -1.7772168 -2.4646798) to (3.0782294 1.7772168 2.4646798) with tilt (-1.3077122e-08 3.871718e-06 -2.0862336e-08) triclinic box = (-3.0782294 -1.7772168 -2.4646798) to (3.0782294 1.7772168 2.4646798) with tilt (-1.3077122e-08 3.87269e-06 -2.0862336e-08) triclinic box = (-3.0782294 -1.7772168 -2.4646798) to (3.0782294 1.7772168 2.4646798) with tilt (-1.3077122e-08 3.87269e-06 -2.0867574e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101023 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188538 estimated relative force accuracy = 3.6705421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.18141082 -4.3273266 14728.611 14728.545 15166.045 -0.0078645884 -0.040054348 -0.0067692301 -99.790522 14536.008 14535.944 14967.723 -0.0077617453 -0.039530568 -0.0066807107 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0790021 -1.7772168 -2.4646798) to (3.0790021 1.7772168 2.4646798) with tilt (-1.3077122e-08 3.87269e-06 -2.0867574e-08) triclinic box = (-3.0790021 -1.7776629 -2.4646798) to (3.0790021 1.7776629 2.4646798) with tilt (-1.3077122e-08 3.87269e-06 -2.0867574e-08) triclinic box = (-3.0790021 -1.7776629 -2.4652984) to (3.0790021 1.7776629 2.4652984) with tilt (-1.3077122e-08 3.87269e-06 -2.0867574e-08) triclinic box = (-3.0790021 -1.7776629 -2.4652984) to (3.0790021 1.7776629 2.4652984) with tilt (-1.3080405e-08 3.87269e-06 -2.0867574e-08) triclinic box = (-3.0790021 -1.7776629 -2.4652984) to (3.0790021 1.7776629 2.4652984) with tilt (-1.3080405e-08 3.8736621e-06 -2.0867574e-08) triclinic box = (-3.0790021 -1.7776629 -2.4652984) to (3.0790021 1.7776629 2.4652984) with tilt (-1.3080405e-08 3.8736621e-06 -2.0872812e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099842 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012192768 estimated relative force accuracy = 3.6718158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.1703088 -4.3274008 13777.721 13777.647 13831.136 0.0054843226 -0.03953059 0.0015625793 -99.792235 13597.553 13597.481 13650.27 0.0054126055 -0.039013659 0.0015421458 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0797747 -1.7776629 -2.4652984) to (3.0797747 1.7776629 2.4652984) with tilt (-1.3080405e-08 3.8736621e-06 -2.0872812e-08) triclinic box = (-3.0797747 -1.7781089 -2.4652984) to (3.0797747 1.7781089 2.4652984) with tilt (-1.3080405e-08 3.8736621e-06 -2.0872812e-08) triclinic box = (-3.0797747 -1.7781089 -2.4659171) to (3.0797747 1.7781089 2.4659171) with tilt (-1.3080405e-08 3.8736621e-06 -2.0872812e-08) triclinic box = (-3.0797747 -1.7781089 -2.4659171) to (3.0797747 1.7781089 2.4659171) with tilt (-1.3083687e-08 3.8736621e-06 -2.0872812e-08) triclinic box = (-3.0797747 -1.7781089 -2.4659171) to (3.0797747 1.7781089 2.4659171) with tilt (-1.3083687e-08 3.8746342e-06 -2.0872812e-08) triclinic box = (-3.0797747 -1.7781089 -2.4659171) to (3.0797747 1.7781089 2.4659171) with tilt (-1.3083687e-08 3.8746342e-06 -2.087805e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098661 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197005 estimated relative force accuracy = 3.6730917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.15920817 -4.3274642 12832.117 12832.075 12500.871 0.0017095654 -0.060175063 0.0056308711 -99.793696 12664.315 12664.274 12337.401 0.0016872099 -0.05938817 0.0055572377 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0805474 -1.7781089 -2.4659171) to (3.0805474 1.7781089 2.4659171) with tilt (-1.3083687e-08 3.8746342e-06 -2.087805e-08) triclinic box = (-3.0805474 -1.778555 -2.4659171) to (3.0805474 1.778555 2.4659171) with tilt (-1.3083687e-08 3.8746342e-06 -2.087805e-08) triclinic box = (-3.0805474 -1.778555 -2.4665357) to (3.0805474 1.778555 2.4665357) with tilt (-1.3083687e-08 3.8746342e-06 -2.087805e-08) triclinic box = (-3.0805474 -1.778555 -2.4665357) to (3.0805474 1.778555 2.4665357) with tilt (-1.308697e-08 3.8746342e-06 -2.087805e-08) triclinic box = (-3.0805474 -1.778555 -2.4665357) to (3.0805474 1.778555 2.4665357) with tilt (-1.308697e-08 3.8756062e-06 -2.087805e-08) triclinic box = (-3.0805474 -1.778555 -2.4665357) to (3.0805474 1.778555 2.4665357) with tilt (-1.308697e-08 3.8756062e-06 -2.0883288e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109748 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201248 estimated relative force accuracy = 3.6743697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.14810595 -4.3275275 11891.043 11890.98 11174.505 0.0033325142 -0.051763974 -0.00097061425 -99.795155 11735.547 11735.485 11028.379 0.0032889358 -0.05108707 -0.00095792179 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.08132 -1.778555 -2.4665357) to (3.08132 1.778555 2.4665357) with tilt (-1.308697e-08 3.8756062e-06 -2.0883288e-08) triclinic box = (-3.08132 -1.7790011 -2.4665357) to (3.08132 1.7790011 2.4665357) with tilt (-1.308697e-08 3.8756062e-06 -2.0883288e-08) triclinic box = (-3.08132 -1.7790011 -2.4671544) to (3.08132 1.7790011 2.4671544) with tilt (-1.308697e-08 3.8756062e-06 -2.0883288e-08) triclinic box = (-3.08132 -1.7790011 -2.4671544) to (3.08132 1.7790011 2.4671544) with tilt (-1.3090252e-08 3.8756062e-06 -2.0883288e-08) triclinic box = (-3.08132 -1.7790011 -2.4671544) to (3.08132 1.7790011 2.4671544) with tilt (-1.3090252e-08 3.8765783e-06 -2.0883288e-08) triclinic box = (-3.08132 -1.7790011 -2.4671544) to (3.08132 1.7790011 2.4671544) with tilt (-1.3090252e-08 3.8765783e-06 -2.0888526e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096299 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205499 estimated relative force accuracy = 3.6756498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.13700414 -4.3275877 10954.538 10954.51 9851.9109 -0.0014167582 -0.059778796 -0.0013806876 -99.796544 10811.289 10811.26 9723.0801 -0.0013982316 -0.058997085 -0.0013626327 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0820927 -1.7790011 -2.4671544) to (3.0820927 1.7790011 2.4671544) with tilt (-1.3090252e-08 3.8765783e-06 -2.0888526e-08) triclinic box = (-3.0820927 -1.7794472 -2.4671544) to (3.0820927 1.7794472 2.4671544) with tilt (-1.3090252e-08 3.8765783e-06 -2.0888526e-08) triclinic box = (-3.0820927 -1.7794472 -2.467773) to (3.0820927 1.7794472 2.467773) with tilt (-1.3090252e-08 3.8765783e-06 -2.0888526e-08) triclinic box = (-3.0820927 -1.7794472 -2.467773) to (3.0820927 1.7794472 2.467773) with tilt (-1.3093534e-08 3.8765783e-06 -2.0888526e-08) triclinic box = (-3.0820927 -1.7794472 -2.467773) to (3.0820927 1.7794472 2.467773) with tilt (-1.3093534e-08 3.8775503e-06 -2.0888526e-08) triclinic box = (-3.0820927 -1.7794472 -2.467773) to (3.0820927 1.7794472 2.467773) with tilt (-1.3093534e-08 3.8775503e-06 -2.0893763e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095119 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012209757 estimated relative force accuracy = 3.676932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.12590534 -4.3276328 10023.57 10023.521 8535.2246 -0.0022512273 -0.069144513 0.0022517774 -99.797583 9892.4945 9892.4462 8423.6117 -0.0022217886 -0.068240328 0.0022223315 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0828653 -1.7794472 -2.467773) to (3.0828653 1.7794472 2.467773) with tilt (-1.3093534e-08 3.8775503e-06 -2.0893763e-08) triclinic box = (-3.0828653 -1.7798933 -2.467773) to (3.0828653 1.7798933 2.467773) with tilt (-1.3093534e-08 3.8775503e-06 -2.0893763e-08) triclinic box = (-3.0828653 -1.7798933 -2.4683916) to (3.0828653 1.7798933 2.4683916) with tilt (-1.3093534e-08 3.8775503e-06 -2.0893763e-08) triclinic box = (-3.0828653 -1.7798933 -2.4683916) to (3.0828653 1.7798933 2.4683916) with tilt (-1.3096817e-08 3.8775503e-06 -2.0893763e-08) triclinic box = (-3.0828653 -1.7798933 -2.4683916) to (3.0828653 1.7798933 2.4683916) with tilt (-1.3096817e-08 3.8785224e-06 -2.0893763e-08) triclinic box = (-3.0828653 -1.7798933 -2.4683916) to (3.0828653 1.7798933 2.4683916) with tilt (-1.3096817e-08 3.8785224e-06 -2.0899001e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093938 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214021 estimated relative force accuracy = 3.6782163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.11480559 -4.3276834 9096.3758 9096.3208 7221.5396 0.0068709149 -0.06375228 0.0063043548 -99.79875 8977.4249 8977.3707 7127.1055 0.0067810657 -0.062918608 0.0062219144 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.083638 -1.7798933 -2.4683916) to (3.083638 1.7798933 2.4683916) with tilt (-1.3096817e-08 3.8785224e-06 -2.0899001e-08) triclinic box = (-3.083638 -1.7803394 -2.4683916) to (3.083638 1.7803394 2.4683916) with tilt (-1.3096817e-08 3.8785224e-06 -2.0899001e-08) triclinic box = (-3.083638 -1.7803394 -2.4690103) to (3.083638 1.7803394 2.4690103) with tilt (-1.3096817e-08 3.8785224e-06 -2.0899001e-08) triclinic box = (-3.083638 -1.7803394 -2.4690103) to (3.083638 1.7803394 2.4690103) with tilt (-1.3100099e-08 3.8785224e-06 -2.0899001e-08) triclinic box = (-3.083638 -1.7803394 -2.4690103) to (3.083638 1.7803394 2.4690103) with tilt (-1.3100099e-08 3.8794945e-06 -2.0899001e-08) triclinic box = (-3.083638 -1.7803394 -2.4690103) to (3.083638 1.7803394 2.4690103) with tilt (-1.3100099e-08 3.8794945e-06 -2.0904239e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092758 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218293 estimated relative force accuracy = 3.6795027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.10370603 -4.327723 8174.7972 8174.7394 5912.264 0.00068062525 -0.031954093 0.0033817551 -99.799665 8067.8976 8067.8405 5834.9509 0.0006717249 -0.031536237 0.0033375328 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0844106 -1.7803394 -2.4690103) to (3.0844106 1.7803394 2.4690103) with tilt (-1.3100099e-08 3.8794945e-06 -2.0904239e-08) triclinic box = (-3.0844106 -1.7807855 -2.4690103) to (3.0844106 1.7807855 2.4690103) with tilt (-1.3100099e-08 3.8794945e-06 -2.0904239e-08) triclinic box = (-3.0844106 -1.7807855 -2.4696289) to (3.0844106 1.7807855 2.4696289) with tilt (-1.3100099e-08 3.8794945e-06 -2.0904239e-08) triclinic box = (-3.0844106 -1.7807855 -2.4696289) to (3.0844106 1.7807855 2.4696289) with tilt (-1.3103382e-08 3.8794945e-06 -2.0904239e-08) triclinic box = (-3.0844106 -1.7807855 -2.4696289) to (3.0844106 1.7807855 2.4696289) with tilt (-1.3103382e-08 3.8804665e-06 -2.0904239e-08) triclinic box = (-3.0844106 -1.7807855 -2.4696289) to (3.0844106 1.7807855 2.4696289) with tilt (-1.3103382e-08 3.8804665e-06 -2.0909477e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091578 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222572 estimated relative force accuracy = 3.6807912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.092607628 -4.3277559 7257.7593 7257.716 4608.3161 0.0012696743 -0.05882623 0.0012168962 -99.800422 7162.8515 7162.8088 4548.0544 0.0012530711 -0.058056975 0.0012009832 Loop time of 3.31e-07 on 1 procs for 0 steps with 10 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 | | 3.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0851833 -1.7807855 -2.4696289) to (3.0851833 1.7807855 2.4696289) with tilt (-1.3103382e-08 3.8804665e-06 -2.0909477e-08) triclinic box = (-3.0851833 -1.7812316 -2.4696289) to (3.0851833 1.7812316 2.4696289) with tilt (-1.3103382e-08 3.8804665e-06 -2.0909477e-08) triclinic box = (-3.0851833 -1.7812316 -2.4702476) to (3.0851833 1.7812316 2.4702476) with tilt (-1.3103382e-08 3.8804665e-06 -2.0909477e-08) triclinic box = (-3.0851833 -1.7812316 -2.4702476) to (3.0851833 1.7812316 2.4702476) with tilt (-1.3106664e-08 3.8804665e-06 -2.0909477e-08) triclinic box = (-3.0851833 -1.7812316 -2.4702476) to (3.0851833 1.7812316 2.4702476) with tilt (-1.3106664e-08 3.8814386e-06 -2.0909477e-08) triclinic box = (-3.0851833 -1.7812316 -2.4702476) to (3.0851833 1.7812316 2.4702476) with tilt (-1.3106664e-08 3.8814386e-06 -2.0914715e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090398 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012226857 estimated relative force accuracy = 3.6820818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.081510597 -4.3277871 6345.2272 6345.2019 3307.73 0.0055892248 -0.045356245 0.005086126 -99.801141 6262.2523 6262.2274 3264.4757 0.005516136 -0.044763133 0.0050196161 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0859559 -1.7812316 -2.4702476) to (3.0859559 1.7812316 2.4702476) with tilt (-1.3106664e-08 3.8814386e-06 -2.0914715e-08) triclinic box = (-3.0859559 -1.7816776 -2.4702476) to (3.0859559 1.7816776 2.4702476) with tilt (-1.3106664e-08 3.8814386e-06 -2.0914715e-08) triclinic box = (-3.0859559 -1.7816776 -2.4708662) to (3.0859559 1.7816776 2.4708662) with tilt (-1.3106664e-08 3.8814386e-06 -2.0914715e-08) triclinic box = (-3.0859559 -1.7816776 -2.4708662) to (3.0859559 1.7816776 2.4708662) with tilt (-1.3109947e-08 3.8814386e-06 -2.0914715e-08) triclinic box = (-3.0859559 -1.7816776 -2.4708662) to (3.0859559 1.7816776 2.4708662) with tilt (-1.3109947e-08 3.8824106e-06 -2.0914715e-08) triclinic box = (-3.0859559 -1.7816776 -2.4708662) to (3.0859559 1.7816776 2.4708662) with tilt (-1.3109947e-08 3.8824106e-06 -2.0919953e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089218 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001223115 estimated relative force accuracy = 3.6833745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.070412882 -4.3278091 5437.6563 5437.6009 2011.9774 0.004285161 -0.042153983 0.0076240655 -99.80165 5366.5495 5366.4948 1985.6673 0.0042291251 -0.041602747 0.0075243676 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0867286 -1.7816776 -2.4708662) to (3.0867286 1.7816776 2.4708662) with tilt (-1.3109947e-08 3.8824106e-06 -2.0919953e-08) triclinic box = (-3.0867286 -1.7821237 -2.4708662) to (3.0867286 1.7821237 2.4708662) with tilt (-1.3109947e-08 3.8824106e-06 -2.0919953e-08) triclinic box = (-3.0867286 -1.7821237 -2.4714849) to (3.0867286 1.7821237 2.4714849) with tilt (-1.3109947e-08 3.8824106e-06 -2.0919953e-08) triclinic box = (-3.0867286 -1.7821237 -2.4714849) to (3.0867286 1.7821237 2.4714849) with tilt (-1.3113229e-08 3.8824106e-06 -2.0919953e-08) triclinic box = (-3.0867286 -1.7821237 -2.4714849) to (3.0867286 1.7821237 2.4714849) with tilt (-1.3113229e-08 3.8833827e-06 -2.0919953e-08) triclinic box = (-3.0867286 -1.7821237 -2.4714849) to (3.0867286 1.7821237 2.4714849) with tilt (-1.3113229e-08 3.8833827e-06 -2.092519e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088039 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001223545 estimated relative force accuracy = 3.6846693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.059315144 -4.327832 4534.1491 4534.0911 719.91196 0.0010018948 -0.044627106 -0.0015992219 -99.802178 4474.8572 4474.8 710.49787 0.0009887933 -0.04404353 -0.0015783093 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0875012 -1.7821237 -2.4714849) to (3.0875012 1.7821237 2.4714849) with tilt (-1.3113229e-08 3.8833827e-06 -2.092519e-08) triclinic box = (-3.0875012 -1.7825698 -2.4714849) to (3.0875012 1.7825698 2.4714849) with tilt (-1.3113229e-08 3.8833827e-06 -2.092519e-08) triclinic box = (-3.0875012 -1.7825698 -2.4721035) to (3.0875012 1.7825698 2.4721035) with tilt (-1.3113229e-08 3.8833827e-06 -2.092519e-08) triclinic box = (-3.0875012 -1.7825698 -2.4721035) to (3.0875012 1.7825698 2.4721035) with tilt (-1.3116511e-08 3.8833827e-06 -2.092519e-08) triclinic box = (-3.0875012 -1.7825698 -2.4721035) to (3.0875012 1.7825698 2.4721035) with tilt (-1.3116511e-08 3.8843548e-06 -2.092519e-08) triclinic box = (-3.0875012 -1.7825698 -2.4721035) to (3.0875012 1.7825698 2.4721035) with tilt (-1.3116511e-08 3.8843548e-06 -2.0930428e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086859 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012239756 estimated relative force accuracy = 3.6859663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.048220627 -4.3278449 3635.8683 3635.84 -567.6958 0.0028811653 -0.039489292 -0.00014749623 -99.802476 3588.323 3588.2951 -560.2722 0.0028434891 -0.038972901 -0.00014556746 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0882739 -1.7825698 -2.4721035) to (3.0882739 1.7825698 2.4721035) with tilt (-1.3116511e-08 3.8843548e-06 -2.0930428e-08) triclinic box = (-3.0882739 -1.7830159 -2.4721035) to (3.0882739 1.7830159 2.4721035) with tilt (-1.3116511e-08 3.8843548e-06 -2.0930428e-08) triclinic box = (-3.0882739 -1.7830159 -2.4727222) to (3.0882739 1.7830159 2.4727222) with tilt (-1.3116511e-08 3.8843548e-06 -2.0930428e-08) triclinic box = (-3.0882739 -1.7830159 -2.4727222) to (3.0882739 1.7830159 2.4727222) with tilt (-1.3119794e-08 3.8843548e-06 -2.0930428e-08) triclinic box = (-3.0882739 -1.7830159 -2.4727222) to (3.0882739 1.7830159 2.4727222) with tilt (-1.3119794e-08 3.8853268e-06 -2.0930428e-08) triclinic box = (-3.0882739 -1.7830159 -2.4727222) to (3.0882739 1.7830159 2.4727222) with tilt (-1.3119794e-08 3.8853268e-06 -2.0935666e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108568 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224407 estimated relative force accuracy = 3.6872653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.037124347 -4.3278509 2742.253 2742.1792 -1850.5111 0.0042607273 -0.054283942 -0.0017704063 -99.802613 2706.3933 2706.3205 -1826.3124 0.0042050109 -0.053574085 -0.0017472552 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0890465 -1.7830159 -2.4727222) to (3.0890465 1.7830159 2.4727222) with tilt (-1.3119794e-08 3.8853268e-06 -2.0935666e-08) triclinic box = (-3.0890465 -1.783462 -2.4727222) to (3.0890465 1.783462 2.4727222) with tilt (-1.3119794e-08 3.8853268e-06 -2.0935666e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3119794e-08 3.8853268e-06 -2.0935666e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3123076e-08 3.8853268e-06 -2.0935666e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3123076e-08 3.8862989e-06 -2.0935666e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3123076e-08 3.8862989e-06 -2.0940904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084501 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224839 estimated relative force accuracy = 3.6885664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.026029636 -4.3278478 1856.558 1856.5247 -3127.6845 0.0047423578 -0.043167516 0.0015194146 -99.802542 1832.2803 1832.2474 -3086.7846 0.0046803432 -0.042603026 0.0014995456 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0898192 -1.783462 -2.4733408) to (3.0898192 1.783462 2.4733408) with tilt (-1.3123076e-08 3.8862989e-06 -2.0940904e-08) triclinic box = (-3.0898192 -1.7839081 -2.4733408) to (3.0898192 1.7839081 2.4733408) with tilt (-1.3123076e-08 3.8862989e-06 -2.0940904e-08) triclinic box = (-3.0898192 -1.7839081 -2.4739594) to (3.0898192 1.7839081 2.4739594) with tilt (-1.3123076e-08 3.8862989e-06 -2.0940904e-08) triclinic box = (-3.0898192 -1.7839081 -2.4739594) to (3.0898192 1.7839081 2.4739594) with tilt (-1.3126359e-08 3.8862989e-06 -2.0940904e-08) triclinic box = (-3.0898192 -1.7839081 -2.4739594) to (3.0898192 1.7839081 2.4739594) with tilt (-1.3126359e-08 3.8872709e-06 -2.0940904e-08) triclinic box = (-3.0898192 -1.7839081 -2.4739594) to (3.0898192 1.7839081 2.4739594) with tilt (-1.3126359e-08 3.8872709e-06 -2.0946142e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083322 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252718 estimated relative force accuracy = 3.6898696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.014934782 -4.3278464 971.85893 971.83316 -4402.4306 -0.0011222234 -0.034998394 -0.0010038107 -99.802511 959.15019 959.12475 -4344.8612 -0.0011075484 -0.034540729 -0.00099068414 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0905918 -1.7839081 -2.4739594) to (3.0905918 1.7839081 2.4739594) with tilt (-1.3126359e-08 3.8872709e-06 -2.0946142e-08) triclinic box = (-3.0905918 -1.7843542 -2.4739594) to (3.0905918 1.7843542 2.4739594) with tilt (-1.3126359e-08 3.8872709e-06 -2.0946142e-08) triclinic box = (-3.0905918 -1.7843542 -2.4745781) to (3.0905918 1.7843542 2.4745781) with tilt (-1.3126359e-08 3.8872709e-06 -2.0946142e-08) triclinic box = (-3.0905918 -1.7843542 -2.4745781) to (3.0905918 1.7843542 2.4745781) with tilt (-1.3129641e-08 3.8872709e-06 -2.0946142e-08) triclinic box = (-3.0905918 -1.7843542 -2.4745781) to (3.0905918 1.7843542 2.4745781) with tilt (-1.3129641e-08 3.888243e-06 -2.0946142e-08) triclinic box = (-3.0905918 -1.7843542 -2.4745781) to (3.0905918 1.7843542 2.4745781) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082143 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257052 estimated relative force accuracy = 3.6911749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.0038419049 -4.3278369 92.034116 91.978152 -5672.8904 0.00011038969 -0.049913259 0.0078606295 -99.802291 90.83061 90.775378 -5598.7075 0.00010894615 -0.049260557 0.0077578381 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0913645 -1.7843542 -2.4745781) to (3.0913645 1.7843542 2.4745781) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0913645 -1.7848003 -2.4745781) to (3.0913645 1.7848003 2.4745781) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0913645 -1.7848003 -2.4751967) to (3.0913645 1.7848003 2.4751967) with tilt (-1.3129641e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0913645 -1.7848003 -2.4751967) to (3.0913645 1.7848003 2.4751967) with tilt (-1.3132923e-08 3.888243e-06 -2.095138e-08) triclinic box = (-3.0913645 -1.7848003 -2.4751967) to (3.0913645 1.7848003 2.4751967) with tilt (-1.3132923e-08 3.8892151e-06 -2.095138e-08) triclinic box = (-3.0913645 -1.7848003 -2.4751967) to (3.0913645 1.7848003 2.4751967) with tilt (-1.3132923e-08 3.8892151e-06 -2.0956618e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080964 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261394 estimated relative force accuracy = 3.6924824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.0072512665 -4.327825 -783.36864 -783.42255 -6939.8693 0.0068808805 -0.04854352 0.0052040119 -99.802017 -773.12474 -773.17794 -6849.1184 0.006790901 -0.047908729 0.0051359604 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0921371 -1.7848003 -2.4751967) to (3.0921371 1.7848003 2.4751967) with tilt (-1.3132923e-08 3.8892151e-06 -2.0956618e-08) triclinic box = (-3.0921371 -1.7852464 -2.4751967) to (3.0921371 1.7852464 2.4751967) with tilt (-1.3132923e-08 3.8892151e-06 -2.0956618e-08) triclinic box = (-3.0921371 -1.7852464 -2.4758154) to (3.0921371 1.7852464 2.4758154) with tilt (-1.3132923e-08 3.8892151e-06 -2.0956618e-08) triclinic box = (-3.0921371 -1.7852464 -2.4758154) to (3.0921371 1.7852464 2.4758154) with tilt (-1.3136206e-08 3.8892151e-06 -2.0956618e-08) triclinic box = (-3.0921371 -1.7852464 -2.4758154) to (3.0921371 1.7852464 2.4758154) with tilt (-1.3136206e-08 3.8901871e-06 -2.0956618e-08) triclinic box = (-3.0921371 -1.7852464 -2.4758154) to (3.0921371 1.7852464 2.4758154) with tilt (-1.3136206e-08 3.8901871e-06 -2.0961855e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079786 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265742 estimated relative force accuracy = 3.6937919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.018345171 -4.3278125 -1655.1829 -1655.2027 -8202.6022 -0.0010069845 -0.057178132 -0.00039497488 -99.801729 -1633.5385 -1633.558 -8095.339 -0.00099381641 -0.056430429 -0.0003898099 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0929098 -1.7852464 -2.4758154) to (3.0929098 1.7852464 2.4758154) with tilt (-1.3136206e-08 3.8901871e-06 -2.0961855e-08) triclinic box = (-3.0929098 -1.7856924 -2.4758154) to (3.0929098 1.7856924 2.4758154) with tilt (-1.3136206e-08 3.8901871e-06 -2.0961855e-08) triclinic box = (-3.0929098 -1.7856924 -2.476434) to (3.0929098 1.7856924 2.476434) with tilt (-1.3136206e-08 3.8901871e-06 -2.0961855e-08) triclinic box = (-3.0929098 -1.7856924 -2.476434) to (3.0929098 1.7856924 2.476434) with tilt (-1.3139488e-08 3.8901871e-06 -2.0961855e-08) triclinic box = (-3.0929098 -1.7856924 -2.476434) to (3.0929098 1.7856924 2.476434) with tilt (-1.3139488e-08 3.8911592e-06 -2.0961855e-08) triclinic box = (-3.0929098 -1.7856924 -2.476434) to (3.0929098 1.7856924 2.476434) with tilt (-1.3139488e-08 3.8911592e-06 -2.0967093e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078608 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270098 estimated relative force accuracy = 3.6951035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.029435646 -4.3277852 -2520.8718 -2520.9318 -9460.5202 0.0025533502 -0.052759571 -0.0034108756 -99.801099 -2487.9071 -2487.9663 -9336.8075 0.0025199607 -0.052069649 -0.0033662725 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0936824 -1.7856924 -2.476434) to (3.0936824 1.7856924 2.476434) with tilt (-1.3139488e-08 3.8911592e-06 -2.0967093e-08) triclinic box = (-3.0936824 -1.7861385 -2.476434) to (3.0936824 1.7861385 2.476434) with tilt (-1.3139488e-08 3.8911592e-06 -2.0967093e-08) triclinic box = (-3.0936824 -1.7861385 -2.4770527) to (3.0936824 1.7861385 2.4770527) with tilt (-1.3139488e-08 3.8911592e-06 -2.0967093e-08) triclinic box = (-3.0936824 -1.7861385 -2.4770527) to (3.0936824 1.7861385 2.4770527) with tilt (-1.3142771e-08 3.8911592e-06 -2.0967093e-08) triclinic box = (-3.0936824 -1.7861385 -2.4770527) to (3.0936824 1.7861385 2.4770527) with tilt (-1.3142771e-08 3.8921313e-06 -2.0967093e-08) triclinic box = (-3.0936824 -1.7861385 -2.4770527) to (3.0936824 1.7861385 2.4770527) with tilt (-1.3142771e-08 3.8921313e-06 -2.0972331e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077429 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227446 estimated relative force accuracy = 3.6964172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.040527115 -4.3277584 -3383.0776 -3383.1175 -10714.942 -0.00093349622 -0.070244064 0.0046012139 -99.800481 -3338.838 -3338.8773 -10574.825 -0.00092128913 -0.069325501 0.004541045 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.094455 -1.7861385 -2.4770527) to (3.094455 1.7861385 2.4770527) with tilt (-1.3142771e-08 3.8921313e-06 -2.0972331e-08) triclinic box = (-3.094455 -1.7865846 -2.4770527) to (3.094455 1.7865846 2.4770527) with tilt (-1.3142771e-08 3.8921313e-06 -2.0972331e-08) triclinic box = (-3.094455 -1.7865846 -2.4776713) to (3.094455 1.7865846 2.4776713) with tilt (-1.3142771e-08 3.8921313e-06 -2.0972331e-08) triclinic box = (-3.094455 -1.7865846 -2.4776713) to (3.094455 1.7865846 2.4776713) with tilt (-1.3146053e-08 3.8921313e-06 -2.0972331e-08) triclinic box = (-3.094455 -1.7865846 -2.4776713) to (3.094455 1.7865846 2.4776713) with tilt (-1.3146053e-08 3.8931033e-06 -2.0972331e-08) triclinic box = (-3.094455 -1.7865846 -2.4776713) to (3.094455 1.7865846 2.4776713) with tilt (-1.3146053e-08 3.8931033e-06 -2.0977569e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076251 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278829 estimated relative force accuracy = 3.697733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.0516188 -4.3277274 -4240.9565 -4240.9715 -11965.365 0.0032607847 -0.056463143 0.0059292596 -99.799765 -4185.4987 -4185.5134 -11808.898 0.0032181443 -0.055724789 0.0058517242 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0952277 -1.7865846 -2.4776713) to (3.0952277 1.7865846 2.4776713) with tilt (-1.3146053e-08 3.8931033e-06 -2.0977569e-08) triclinic box = (-3.0952277 -1.7870307 -2.4776713) to (3.0952277 1.7870307 2.4776713) with tilt (-1.3146053e-08 3.8931033e-06 -2.0977569e-08) triclinic box = (-3.0952277 -1.7870307 -2.47829) to (3.0952277 1.7870307 2.47829) with tilt (-1.3146053e-08 3.8931033e-06 -2.0977569e-08) triclinic box = (-3.0952277 -1.7870307 -2.47829) to (3.0952277 1.7870307 2.47829) with tilt (-1.3149335e-08 3.8931033e-06 -2.0977569e-08) triclinic box = (-3.0952277 -1.7870307 -2.47829) to (3.0952277 1.7870307 2.47829) with tilt (-1.3149335e-08 3.8940754e-06 -2.0977569e-08) triclinic box = (-3.0952277 -1.7870307 -2.47829) to (3.0952277 1.7870307 2.47829) with tilt (-1.3149335e-08 3.8940754e-06 -2.0982807e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075073 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283206 estimated relative force accuracy = 3.6990509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.062708769 -4.3276899 -5094.0037 -5094.04 -13211.374 0.0028346986 -0.065527656 0.0050517951 -99.7989 -5027.3908 -5027.4266 -13038.612 0.00279763 -0.064670768 0.0049857341 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0960003 -1.7870307 -2.47829) to (3.0960003 1.7870307 2.47829) with tilt (-1.3149335e-08 3.8940754e-06 -2.0982807e-08) triclinic box = (-3.0960003 -1.7874768 -2.47829) to (3.0960003 1.7874768 2.47829) with tilt (-1.3149335e-08 3.8940754e-06 -2.0982807e-08) triclinic box = (-3.0960003 -1.7874768 -2.4789086) to (3.0960003 1.7874768 2.4789086) with tilt (-1.3149335e-08 3.8940754e-06 -2.0982807e-08) triclinic box = (-3.0960003 -1.7874768 -2.4789086) to (3.0960003 1.7874768 2.4789086) with tilt (-1.3152618e-08 3.8940754e-06 -2.0982807e-08) triclinic box = (-3.0960003 -1.7874768 -2.4789086) to (3.0960003 1.7874768 2.4789086) with tilt (-1.3152618e-08 3.8950474e-06 -2.0982807e-08) triclinic box = (-3.0960003 -1.7874768 -2.4789086) to (3.0960003 1.7874768 2.4789086) with tilt (-1.3152618e-08 3.8950474e-06 -2.0988045e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073896 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287589 estimated relative force accuracy = 3.7003709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.073797916 -4.3276466 -5942.5183 -5942.5675 -14453.41 0.0037756665 -0.035247658 0.0053758384 -99.797903 -5864.8095 -5864.8581 -14264.407 0.0037262931 -0.034786734 0.00530554 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.096773 -1.7874768 -2.4789086) to (3.096773 1.7874768 2.4789086) with tilt (-1.3152618e-08 3.8950474e-06 -2.0988045e-08) triclinic box = (-3.096773 -1.7879229 -2.4789086) to (3.096773 1.7879229 2.4789086) with tilt (-1.3152618e-08 3.8950474e-06 -2.0988045e-08) triclinic box = (-3.096773 -1.7879229 -2.4795272) to (3.096773 1.7879229 2.4795272) with tilt (-1.3152618e-08 3.8950474e-06 -2.0988045e-08) triclinic box = (-3.096773 -1.7879229 -2.4795272) to (3.096773 1.7879229 2.4795272) with tilt (-1.31559e-08 3.8950474e-06 -2.0988045e-08) triclinic box = (-3.096773 -1.7879229 -2.4795272) to (3.096773 1.7879229 2.4795272) with tilt (-1.31559e-08 3.8960195e-06 -2.0988045e-08) triclinic box = (-3.096773 -1.7879229 -2.4795272) to (3.096773 1.7879229 2.4795272) with tilt (-1.31559e-08 3.8960195e-06 -2.0993282e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072718 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012291979 estimated relative force accuracy = 3.7016929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.084887745 -4.3275968 -6786.9428 -6786.9498 -15691.619 0.0031199172 -0.051583836 0.000974935 -99.796754 -6698.1918 -6698.1987 -15486.424 0.0030791189 -0.050909288 0.00096218604 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0975456 -1.7879229 -2.4795272) to (3.0975456 1.7879229 2.4795272) with tilt (-1.31559e-08 3.8960195e-06 -2.0993282e-08) triclinic box = (-3.0975456 -1.788369 -2.4795272) to (3.0975456 1.788369 2.4795272) with tilt (-1.31559e-08 3.8960195e-06 -2.0993282e-08) triclinic box = (-3.0975456 -1.788369 -2.4801459) to (3.0975456 1.788369 2.4801459) with tilt (-1.31559e-08 3.8960195e-06 -2.0993282e-08) triclinic box = (-3.0975456 -1.788369 -2.4801459) to (3.0975456 1.788369 2.4801459) with tilt (-1.3159183e-08 3.8960195e-06 -2.0993282e-08) triclinic box = (-3.0975456 -1.788369 -2.4801459) to (3.0975456 1.788369 2.4801459) with tilt (-1.3159183e-08 3.8969916e-06 -2.0993282e-08) triclinic box = (-3.0975456 -1.788369 -2.4801459) to (3.0975456 1.788369 2.4801459) with tilt (-1.3159183e-08 3.8969916e-06 -2.099852e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071541 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012296376 estimated relative force accuracy = 3.7030171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.095976123 -4.3275485 -7627.1265 -7627.1879 -16925.69 -0.00041983586 -0.042347026 -0.0035755163 -99.795639 -7527.3886 -7527.4492 -16704.357 -0.00041434578 -0.041793266 -0.0035287602 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0983183 -1.788369 -2.4801459) to (3.0983183 1.788369 2.4801459) with tilt (-1.3159183e-08 3.8969916e-06 -2.099852e-08) triclinic box = (-3.0983183 -1.7888151 -2.4801459) to (3.0983183 1.7888151 2.4801459) with tilt (-1.3159183e-08 3.8969916e-06 -2.099852e-08) triclinic box = (-3.0983183 -1.7888151 -2.4807645) to (3.0983183 1.7888151 2.4807645) with tilt (-1.3159183e-08 3.8969916e-06 -2.099852e-08) triclinic box = (-3.0983183 -1.7888151 -2.4807645) to (3.0983183 1.7888151 2.4807645) with tilt (-1.3162465e-08 3.8969916e-06 -2.099852e-08) triclinic box = (-3.0983183 -1.7888151 -2.4807645) to (3.0983183 1.7888151 2.4807645) with tilt (-1.3162465e-08 3.8979636e-06 -2.099852e-08) triclinic box = (-3.0983183 -1.7888151 -2.4807645) to (3.0983183 1.7888151 2.4807645) with tilt (-1.3162465e-08 3.8979636e-06 -2.1003758e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070363 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001230078 estimated relative force accuracy = 3.7043433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.1070638 -4.327488 -8462.4469 -8462.488 -18155.665 0.0015023931 -0.048405253 0.0008182735 -99.794244 -8351.7858 -8351.8263 -17918.248 0.0014827467 -0.04777227 0.00080757316 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0990909 -1.7888151 -2.4807645) to (3.0990909 1.7888151 2.4807645) with tilt (-1.3162465e-08 3.8979636e-06 -2.1003758e-08) triclinic box = (-3.0990909 -1.7892612 -2.4807645) to (3.0990909 1.7892612 2.4807645) with tilt (-1.3162465e-08 3.8979636e-06 -2.1003758e-08) triclinic box = (-3.0990909 -1.7892612 -2.4813832) to (3.0990909 1.7892612 2.4813832) with tilt (-1.3162465e-08 3.8979636e-06 -2.1003758e-08) triclinic box = (-3.0990909 -1.7892612 -2.4813832) to (3.0990909 1.7892612 2.4813832) with tilt (-1.3165747e-08 3.8979636e-06 -2.1003758e-08) triclinic box = (-3.0990909 -1.7892612 -2.4813832) to (3.0990909 1.7892612 2.4813832) with tilt (-1.3165747e-08 3.8989357e-06 -2.1003758e-08) triclinic box = (-3.0990909 -1.7892612 -2.4813832) to (3.0990909 1.7892612 2.4813832) with tilt (-1.3165747e-08 3.8989357e-06 -2.1008996e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069186 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012305191 estimated relative force accuracy = 3.7056717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.11815061 -4.3274145 -9291.2583 -9291.3231 -19376.593 0.0047545301 -0.034495327 0.00090078493 -99.792551 -9169.759 -9169.8229 -19123.211 0.0046923564 -0.034044241 0.00088900561 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0998636 -1.7892612 -2.4813832) to (3.0998636 1.7892612 2.4813832) with tilt (-1.3165747e-08 3.8989357e-06 -2.1008996e-08) triclinic box = (-3.0998636 -1.7897072 -2.4813832) to (3.0998636 1.7897072 2.4813832) with tilt (-1.3165747e-08 3.8989357e-06 -2.1008996e-08) triclinic box = (-3.0998636 -1.7897072 -2.4820018) to (3.0998636 1.7897072 2.4820018) with tilt (-1.3165747e-08 3.8989357e-06 -2.1008996e-08) triclinic box = (-3.0998636 -1.7897072 -2.4820018) to (3.0998636 1.7897072 2.4820018) with tilt (-1.316903e-08 3.8989357e-06 -2.1008996e-08) triclinic box = (-3.0998636 -1.7897072 -2.4820018) to (3.0998636 1.7897072 2.4820018) with tilt (-1.316903e-08 3.8999077e-06 -2.1008996e-08) triclinic box = (-3.0998636 -1.7897072 -2.4820018) to (3.0998636 1.7897072 2.4820018) with tilt (-1.316903e-08 3.8999077e-06 -2.1014234e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068009 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012309609 estimated relative force accuracy = 3.7070021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.12923791 -4.327351 -10118.828 -10118.867 -20598.415 0.0022761264 -0.052788557 0.0014532424 -99.791085 -9986.5068 -9986.545 -20329.055 0.0022463621 -0.052098255 0.0014342388 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1006362 -1.7897072 -2.4820018) to (3.1006362 1.7897072 2.4820018) with tilt (-1.316903e-08 3.8999077e-06 -2.1014234e-08) triclinic box = (-3.1006362 -1.7901533 -2.4820018) to (3.1006362 1.7901533 2.4820018) with tilt (-1.316903e-08 3.8999077e-06 -2.1014234e-08) triclinic box = (-3.1006362 -1.7901533 -2.4826205) to (3.1006362 1.7901533 2.4826205) with tilt (-1.316903e-08 3.8999077e-06 -2.1014234e-08) triclinic box = (-3.1006362 -1.7901533 -2.4826205) to (3.1006362 1.7901533 2.4826205) with tilt (-1.3172312e-08 3.8999077e-06 -2.1014234e-08) triclinic box = (-3.1006362 -1.7901533 -2.4826205) to (3.1006362 1.7901533 2.4826205) with tilt (-1.3172312e-08 3.9008798e-06 -2.1014234e-08) triclinic box = (-3.1006362 -1.7901533 -2.4826205) to (3.1006362 1.7901533 2.4826205) with tilt (-1.3172312e-08 3.9008798e-06 -2.1019472e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31066832 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012314034 estimated relative force accuracy = 3.7083347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.14032429 -4.3272759 -10941.053 -10941.096 -21817.018 -0.0018561833 -0.057507814 0.0066625079 -99.789354 -10797.979 -10798.023 -21531.723 -0.0018319104 -0.0567558 0.006575384 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1014089 -1.7901533 -2.4826205) to (3.1014089 1.7901533 2.4826205) with tilt (-1.3172312e-08 3.9008798e-06 -2.1019472e-08) triclinic box = (-3.1014089 -1.7905994 -2.4826205) to (3.1014089 1.7905994 2.4826205) with tilt (-1.3172312e-08 3.9008798e-06 -2.1019472e-08) triclinic box = (-3.1014089 -1.7905994 -2.4832391) to (3.1014089 1.7905994 2.4832391) with tilt (-1.3172312e-08 3.9008798e-06 -2.1019472e-08) triclinic box = (-3.1014089 -1.7905994 -2.4832391) to (3.1014089 1.7905994 2.4832391) with tilt (-1.3175595e-08 3.9008798e-06 -2.1019472e-08) triclinic box = (-3.1014089 -1.7905994 -2.4832391) to (3.1014089 1.7905994 2.4832391) with tilt (-1.3175595e-08 3.9018519e-06 -2.1019472e-08) triclinic box = (-3.1014089 -1.7905994 -2.4832391) to (3.1014089 1.7905994 2.4832391) with tilt (-1.3175595e-08 3.9018519e-06 -2.102471e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065656 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012318465 estimated relative force accuracy = 3.7096693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.15140885 -4.3271988 -11759.49 -11759.534 -23031.153 1.1099657e-05 -0.048804465 0.00055902784 -99.787575 -11605.714 -11605.757 -22729.981 1.0954509e-05 -0.048166262 0.00055171758 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1021815 -1.7905994 -2.4832391) to (3.1021815 1.7905994 2.4832391) with tilt (-1.3175595e-08 3.9018519e-06 -2.102471e-08) triclinic box = (-3.1021815 -1.7910455 -2.4832391) to (3.1021815 1.7910455 2.4832391) with tilt (-1.3175595e-08 3.9018519e-06 -2.102471e-08) triclinic box = (-3.1021815 -1.7910455 -2.4838578) to (3.1021815 1.7910455 2.4838578) with tilt (-1.3175595e-08 3.9018519e-06 -2.102471e-08) triclinic box = (-3.1021815 -1.7910455 -2.4838578) to (3.1021815 1.7910455 2.4838578) with tilt (-1.3178877e-08 3.9018519e-06 -2.102471e-08) triclinic box = (-3.1021815 -1.7910455 -2.4838578) to (3.1021815 1.7910455 2.4838578) with tilt (-1.3178877e-08 3.9028239e-06 -2.102471e-08) triclinic box = (-3.1021815 -1.7910455 -2.4838578) to (3.1021815 1.7910455 2.4838578) with tilt (-1.3178877e-08 3.9028239e-06 -2.1029947e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064479 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012322904 estimated relative force accuracy = 3.711006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.16249436 -4.3271168 -12573.754 -12573.769 -24241.445 9.8090967e-05 -0.051773534 -0.0040818454 -99.785685 -12409.33 -12409.345 -23924.446 9.6808258e-05 -0.051096505 -0.0040284682 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1029542 -1.7910455 -2.4838578) to (3.1029542 1.7910455 2.4838578) with tilt (-1.3178877e-08 3.9028239e-06 -2.1029947e-08) triclinic box = (-3.1029542 -1.7914916 -2.4838578) to (3.1029542 1.7914916 2.4838578) with tilt (-1.3178877e-08 3.9028239e-06 -2.1029947e-08) triclinic box = (-3.1029542 -1.7914916 -2.4844764) to (3.1029542 1.7914916 2.4844764) with tilt (-1.3178877e-08 3.9028239e-06 -2.1029947e-08) triclinic box = (-3.1029542 -1.7914916 -2.4844764) to (3.1029542 1.7914916 2.4844764) with tilt (-1.318216e-08 3.9028239e-06 -2.1029947e-08) triclinic box = (-3.1029542 -1.7914916 -2.4844764) to (3.1029542 1.7914916 2.4844764) with tilt (-1.318216e-08 3.903796e-06 -2.1029947e-08) triclinic box = (-3.1029542 -1.7914916 -2.4844764) to (3.1029542 1.7914916 2.4844764) with tilt (-1.318216e-08 3.903796e-06 -2.1035185e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063303 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001232735 estimated relative force accuracy = 3.7123447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.17357898 -4.3270287 -13383.026 -13383.052 -25447.925 0.0070684544 -0.050067269 -0.0041585979 -99.783652 -13208.02 -13208.046 -25115.149 0.0069760221 -0.049412552 -0.004104217 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1037268 -1.7914916 -2.4844764) to (3.1037268 1.7914916 2.4844764) with tilt (-1.318216e-08 3.903796e-06 -2.1035185e-08) triclinic box = (-3.1037268 -1.7919377 -2.4844764) to (3.1037268 1.7919377 2.4844764) with tilt (-1.318216e-08 3.903796e-06 -2.1035185e-08) triclinic box = (-3.1037268 -1.7919377 -2.485095) to (3.1037268 1.7919377 2.485095) with tilt (-1.318216e-08 3.903796e-06 -2.1035185e-08) triclinic box = (-3.1037268 -1.7919377 -2.485095) to (3.1037268 1.7919377 2.485095) with tilt (-1.3185442e-08 3.903796e-06 -2.1035185e-08) triclinic box = (-3.1037268 -1.7919377 -2.485095) to (3.1037268 1.7919377 2.485095) with tilt (-1.3185442e-08 3.904768e-06 -2.1035185e-08) triclinic box = (-3.1037268 -1.7919377 -2.485095) to (3.1037268 1.7919377 2.485095) with tilt (-1.3185442e-08 3.904768e-06 -2.1040423e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31062127 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012331802 estimated relative force accuracy = 3.7136856e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.18466257 -4.3269372 -14188.748 -14188.802 -26650.427 0.0046408926 -0.043029789 0.0010936835 -99.781543 -14003.206 -14003.259 -26301.926 0.0045802049 -0.0424671 0.0010793817 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1044995 -1.7919377 -2.485095) to (3.1044995 1.7919377 2.485095) with tilt (-1.3185442e-08 3.904768e-06 -2.1040423e-08) triclinic box = (-3.1044995 -1.7923838 -2.485095) to (3.1044995 1.7923838 2.485095) with tilt (-1.3185442e-08 3.904768e-06 -2.1040423e-08) triclinic box = (-3.1044995 -1.7923838 -2.4857137) to (3.1044995 1.7923838 2.4857137) with tilt (-1.3185442e-08 3.904768e-06 -2.1040423e-08) triclinic box = (-3.1044995 -1.7923838 -2.4857137) to (3.1044995 1.7923838 2.4857137) with tilt (-1.3188724e-08 3.904768e-06 -2.1040423e-08) triclinic box = (-3.1044995 -1.7923838 -2.4857137) to (3.1044995 1.7923838 2.4857137) with tilt (-1.3188724e-08 3.9057401e-06 -2.1040423e-08) triclinic box = (-3.1044995 -1.7923838 -2.4857137) to (3.1044995 1.7923838 2.4857137) with tilt (-1.3188724e-08 3.9057401e-06 -2.1045661e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31060951 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012336262 estimated relative force accuracy = 3.7150286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.19574497 -4.3268397 -14990.401 -14990.434 -27849.054 0.0029867962 -0.050958489 -0.0026228416 -99.779294 -14794.375 -14794.408 -27484.879 0.0029477387 -0.050292119 -0.0025885434 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1052721 -1.7923838 -2.4857137) to (3.1052721 1.7923838 2.4857137) with tilt (-1.3188724e-08 3.9057401e-06 -2.1045661e-08) triclinic box = (-3.1052721 -1.7928299 -2.4857137) to (3.1052721 1.7928299 2.4857137) with tilt (-1.3188724e-08 3.9057401e-06 -2.1045661e-08) triclinic box = (-3.1052721 -1.7928299 -2.4863323) to (3.1052721 1.7928299 2.4863323) with tilt (-1.3188724e-08 3.9057401e-06 -2.1045661e-08) triclinic box = (-3.1052721 -1.7928299 -2.4863323) to (3.1052721 1.7928299 2.4863323) with tilt (-1.3192007e-08 3.9057401e-06 -2.1045661e-08) triclinic box = (-3.1052721 -1.7928299 -2.4863323) to (3.1052721 1.7928299 2.4863323) with tilt (-1.3192007e-08 3.9067122e-06 -2.1045661e-08) triclinic box = (-3.1052721 -1.7928299 -2.4863323) to (3.1052721 1.7928299 2.4863323) with tilt (-1.3192007e-08 3.9067122e-06 -2.1050899e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31059775 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012340728 estimated relative force accuracy = 3.7163736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.20682816 -4.3267375 -15787.67 -15787.696 -29043.98 -0.00065858094 -0.05356522 0.0038520877 -99.776939 -15581.219 -15581.245 -28664.179 -0.00064996885 -0.052864762 0.0038017149 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5288 Ave neighs/atom = 528.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1060448 -1.7928299 -2.4863323) to (3.1060448 1.7928299 2.4863323) with tilt (-1.3192007e-08 3.9067122e-06 -2.1050899e-08) triclinic box = (-3.1060448 -1.793276 -2.4863323) to (3.1060448 1.793276 2.4863323) with tilt (-1.3192007e-08 3.9067122e-06 -2.1050899e-08) triclinic box = (-3.1060448 -1.793276 -2.486951) to (3.1060448 1.793276 2.486951) with tilt (-1.3192007e-08 3.9067122e-06 -2.1050899e-08) triclinic box = (-3.1060448 -1.793276 -2.486951) to (3.1060448 1.793276 2.486951) with tilt (-1.3195289e-08 3.9067122e-06 -2.1050899e-08) triclinic box = (-3.1060448 -1.793276 -2.486951) to (3.1060448 1.793276 2.486951) with tilt (-1.3195289e-08 3.9076842e-06 -2.1050899e-08) triclinic box = (-3.1060448 -1.793276 -2.486951) to (3.1060448 1.793276 2.486951) with tilt (-1.3195289e-08 3.9076842e-06 -2.1056137e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31058599 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012345201 estimated relative force accuracy = 3.7177207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 379 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0.21791155 -4.3266315 -16580.617 -16580.661 -30235.006 0.0062826681 -0.042251226 0.0028520836 -99.774494 -16363.797 -16363.84 -29839.631 0.0062005113 -0.041698717 0.0028147876 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5284 Ave neighs/atom = 528.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 192.58105522744406812 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-3.0890465 -1.793276 -2.486951) to (3.0890465 1.793276 2.486951) with tilt (-1.3195289e-08 3.9076842e-06 -2.1056137e-08) triclinic box = (-3.0890465 -1.783462 -2.486951) to (3.0890465 1.783462 2.486951) with tilt (-1.3195289e-08 3.9076842e-06 -2.1056137e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3195289e-08 3.9076842e-06 -2.1056137e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3123076e-08 3.9076842e-06 -2.1056137e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3123076e-08 3.8862989e-06 -2.1056137e-08) triclinic box = (-3.0890465 -1.783462 -2.4733408) to (3.0890465 1.783462 2.4733408) with tilt (-1.3123076e-08 3.8862989e-06 -2.0940904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084501 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224839 estimated relative force accuracy = 3.6885664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 379 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 379 0 -4.3278478 1856.558 1856.5247 -3127.6845 0.0047423634 -0.04316752 0.0015194225 -99.802542 1832.2803 1832.2474 -3086.7846 0.0046803488 -0.04260303 0.0014995534 396 0 -4.327877 109.72261 109.73262 -89.50025 -0.0063835732 -0.0085839973 -0.0047642637 -99.803214 108.2878 108.29767 -88.329879 -0.0063000969 -0.0084717466 -0.0047019627 Loop time of 0.0212898 on 1 procs for 17 steps with 10 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8025418715768 -99.803214288944 -99.803214288944 Force two-norm initial, final = 6.4330682 0.29950766 Force max component initial, final = 4.9410878 0.17453684 Final line search alpha, max atom move = 1.1190331e-06 1.953125e-07 Iterations, force evaluations = 17 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044973 | 0.0044973 | 0.0044973 | 0.0 | 21.12 Bond | 1.3665e-05 | 1.3665e-05 | 1.3665e-05 | 0.0 | 0.06 Kspace | 0.0055962 | 0.0055962 | 0.0055962 | 0.0 | 26.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049617 | 0.00049617 | 0.00049617 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.518e-06 | 5.518e-06 | 5.518e-06 | 0.0 | 0.03 Other | | 0.01068 | | | 50.17 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31083649 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012250273 estimated relative force accuracy = 3.6891334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 396 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 396 0.080730498 -4.327877 109.72442 109.73439 -111.00518 -0.0063834438 -0.0086906249 -0.0046802321 -99.803214 108.28958 108.29943 -109.5536 -0.0062999692 -0.0085769799 -0.0046190299 421 0.0029513646 -4.3279118 -682.43182 -682.44642 -5201.6536 0.0014994464 -0.032140972 0.0016829755 -99.804018 -673.50784 -673.52225 -5133.6329 0.0014798386 -0.031720673 0.0016609677 Loop time of 0.00631194 on 1 procs for 25 steps with 10 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8032142702352 -99.8040136284603 -99.8040176775063 Force two-norm initial, final = 4.6975234 0.15586813 Force max component initial, final = 1.8616895 0.068060086 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025316 | 0.0025316 | 0.0025316 | 0.0 | 40.11 Bond | 7.596e-06 | 7.596e-06 | 7.596e-06 | 0.0 | 0.12 Kspace | 0.0033975 | 0.0033975 | 0.0033975 | 0.0 | 53.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030393 | 0.00030393 | 0.00030393 | 0.0 | 4.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.134e-05 | | | 1.13 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-3.076861 -1.7853535 -2.4699322) to (3.076861 1.7853535 2.4699322) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.076861 -1.7764267 -2.4699322) to (3.076861 1.7764267 2.4699322) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.076861 -1.7764267 -2.4575826) to (3.076861 1.7764267 2.4575826) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.076861 -1.7764267 -2.4575826) to (3.076861 1.7764267 2.4575826) with tilt (1.3658864e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.076861 -1.7764267 -2.4575826) to (3.076861 1.7764267 2.4575826) with tilt (1.3658864e-08 3.616262e-06 -1.5889475e-08) triclinic box = (-3.076861 -1.7764267 -2.4575826) to (3.076861 1.7764267 2.4575826) with tilt (1.3658864e-08 3.616262e-06 -1.5810027e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107251 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012165128 estimated relative force accuracy = 3.6634921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.22495335 -4.3270911 17791.487 17791.452 21022.478 -0.0005339665 -0.037974232 -0.0019356843 -99.785092 17558.833 17558.798 20747.572 -0.00052698396 -0.037477653 -0.0019103719 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0776341 -1.7764267 -2.4575826) to (3.0776341 1.7764267 2.4575826) with tilt (1.3658864e-08 3.616262e-06 -1.5810027e-08) triclinic box = (-3.0776341 -1.776873 -2.4575826) to (3.0776341 1.776873 2.4575826) with tilt (1.3658864e-08 3.616262e-06 -1.5810027e-08) triclinic box = (-3.0776341 -1.776873 -2.4582) to (3.0776341 1.776873 2.4582) with tilt (1.3658864e-08 3.616262e-06 -1.5810027e-08) triclinic box = (-3.0776341 -1.776873 -2.4582) to (3.0776341 1.776873 2.4582) with tilt (1.3662296e-08 3.616262e-06 -1.5810027e-08) triclinic box = (-3.0776341 -1.776873 -2.4582) to (3.0776341 1.776873 2.4582) with tilt (1.3662296e-08 3.6171706e-06 -1.5810027e-08) triclinic box = (-3.0776341 -1.776873 -2.4582) to (3.0776341 1.776873 2.4582) with tilt (1.3662296e-08 3.6171706e-06 -1.5814e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106069 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012169319 estimated relative force accuracy = 3.6647542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.21384619 -4.3271835 16822.179 16822.154 19669.222 -0.0032522404 -0.038253618 -0.0031998001 -99.787223 16602.2 16602.175 19412.013 -0.0032097117 -0.037753386 -0.0031579572 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784072 -1.776873 -2.4582) to (3.0784072 1.776873 2.4582) with tilt (1.3662296e-08 3.6171706e-06 -1.5814e-08) triclinic box = (-3.0784072 -1.7773194 -2.4582) to (3.0784072 1.7773194 2.4582) with tilt (1.3662296e-08 3.6171706e-06 -1.5814e-08) triclinic box = (-3.0784072 -1.7773194 -2.4588175) to (3.0784072 1.7773194 2.4588175) with tilt (1.3662296e-08 3.6171706e-06 -1.5814e-08) triclinic box = (-3.0784072 -1.7773194 -2.4588175) to (3.0784072 1.7773194 2.4588175) with tilt (1.3665728e-08 3.6171706e-06 -1.5814e-08) triclinic box = (-3.0784072 -1.7773194 -2.4588175) to (3.0784072 1.7773194 2.4588175) with tilt (1.3665728e-08 3.6180792e-06 -1.5814e-08) triclinic box = (-3.0784072 -1.7773194 -2.4588175) to (3.0784072 1.7773194 2.4588175) with tilt (1.3665728e-08 3.6180792e-06 -1.5817972e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104888 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012173517 estimated relative force accuracy = 3.6660184e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.20274205 -4.3272702 15857.338 15857.313 18320.932 0.0013260473 -0.058336729 0.004460309 -99.789223 15649.976 15649.951 18081.354 0.0013087069 -0.057573876 0.0044019827 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0791803 -1.7773194 -2.4588175) to (3.0791803 1.7773194 2.4588175) with tilt (1.3665728e-08 3.6180792e-06 -1.5817972e-08) triclinic box = (-3.0791803 -1.7777657 -2.4588175) to (3.0791803 1.7777657 2.4588175) with tilt (1.3665728e-08 3.6180792e-06 -1.5817972e-08) triclinic box = (-3.0791803 -1.7777657 -2.459435) to (3.0791803 1.7777657 2.459435) with tilt (1.3665728e-08 3.6180792e-06 -1.5817972e-08) triclinic box = (-3.0791803 -1.7777657 -2.459435) to (3.0791803 1.7777657 2.459435) with tilt (1.366916e-08 3.6180792e-06 -1.5817972e-08) triclinic box = (-3.0791803 -1.7777657 -2.459435) to (3.0791803 1.7777657 2.459435) with tilt (1.366916e-08 3.6189878e-06 -1.5817972e-08) triclinic box = (-3.0791803 -1.7777657 -2.459435) to (3.0791803 1.7777657 2.459435) with tilt (1.366916e-08 3.6189878e-06 -1.5821945e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103707 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012177721 estimated relative force accuracy = 3.6672846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.19163715 -4.3273501 14897.553 14897.538 16977.516 -7.0062754e-05 -0.03946757 0.0020820349 -99.791065 14702.742 14702.727 16755.506 -6.9146562e-05 -0.038951463 0.0020548087 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0799534 -1.7777657 -2.459435) to (3.0799534 1.7777657 2.459435) with tilt (1.366916e-08 3.6189878e-06 -1.5821945e-08) triclinic box = (-3.0799534 -1.7782121 -2.459435) to (3.0799534 1.7782121 2.459435) with tilt (1.366916e-08 3.6189878e-06 -1.5821945e-08) triclinic box = (-3.0799534 -1.7782121 -2.4600525) to (3.0799534 1.7782121 2.4600525) with tilt (1.366916e-08 3.6189878e-06 -1.5821945e-08) triclinic box = (-3.0799534 -1.7782121 -2.4600525) to (3.0799534 1.7782121 2.4600525) with tilt (1.3672592e-08 3.6189878e-06 -1.5821945e-08) triclinic box = (-3.0799534 -1.7782121 -2.4600525) to (3.0799534 1.7782121 2.4600525) with tilt (1.3672592e-08 3.6198964e-06 -1.5821945e-08) triclinic box = (-3.0799534 -1.7782121 -2.4600525) to (3.0799534 1.7782121 2.4600525) with tilt (1.3672592e-08 3.6198964e-06 -1.5825917e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102526 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012181933 estimated relative force accuracy = 3.668553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.18053297 -4.3274291 13942.725 13942.686 15637.578 -0.0014346029 -0.040237636 -0.002786699 -99.792887 13760.4 13760.361 15433.089 -0.001415843 -0.039711459 -0.0027502581 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807264 -1.7782121 -2.4600525) to (3.0807264 1.7782121 2.4600525) with tilt (1.3672592e-08 3.6198964e-06 -1.5825917e-08) triclinic box = (-3.0807264 -1.7786584 -2.4600525) to (3.0807264 1.7786584 2.4600525) with tilt (1.3672592e-08 3.6198964e-06 -1.5825917e-08) triclinic box = (-3.0807264 -1.7786584 -2.46067) to (3.0807264 1.7786584 2.46067) with tilt (1.3672592e-08 3.6198964e-06 -1.5825917e-08) triclinic box = (-3.0807264 -1.7786584 -2.46067) to (3.0807264 1.7786584 2.46067) with tilt (1.3676023e-08 3.6198964e-06 -1.5825917e-08) triclinic box = (-3.0807264 -1.7786584 -2.46067) to (3.0807264 1.7786584 2.46067) with tilt (1.3676023e-08 3.620805e-06 -1.5825917e-08) triclinic box = (-3.0807264 -1.7786584 -2.46067) to (3.0807264 1.7786584 2.46067) with tilt (1.3676023e-08 3.620805e-06 -1.5829889e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101345 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012186152 estimated relative force accuracy = 3.6698235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.1694308 -4.3274999 12992.702 12992.658 14301.942 0.0012361404 -0.034108409 0.0019547526 -99.794519 12822.8 12822.756 14114.92 0.0012199757 -0.033662382 0.0019291908 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0814995 -1.7786584 -2.46067) to (3.0814995 1.7786584 2.46067) with tilt (1.3676023e-08 3.620805e-06 -1.5829889e-08) triclinic box = (-3.0814995 -1.7791047 -2.46067) to (3.0814995 1.7791047 2.46067) with tilt (1.3676023e-08 3.620805e-06 -1.5829889e-08) triclinic box = (-3.0814995 -1.7791047 -2.4612875) to (3.0814995 1.7791047 2.4612875) with tilt (1.3676023e-08 3.620805e-06 -1.5829889e-08) triclinic box = (-3.0814995 -1.7791047 -2.4612875) to (3.0814995 1.7791047 2.4612875) with tilt (1.3679455e-08 3.620805e-06 -1.5829889e-08) triclinic box = (-3.0814995 -1.7791047 -2.4612875) to (3.0814995 1.7791047 2.4612875) with tilt (1.3679455e-08 3.6217136e-06 -1.5829889e-08) triclinic box = (-3.0814995 -1.7791047 -2.4612875) to (3.0814995 1.7791047 2.4612875) with tilt (1.3679455e-08 3.6217136e-06 -1.5833862e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100164 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012190378 estimated relative force accuracy = 3.6710961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.15832688 -4.3275642 12047.378 12047.376 12972.124 -0.0047665674 -0.037607144 -0.003264598 -99.796002 11889.838 11889.835 12802.491 -0.0047042363 -0.037115366 -0.0032219078 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0822726 -1.7791047 -2.4612875) to (3.0822726 1.7791047 2.4612875) with tilt (1.3679455e-08 3.6217136e-06 -1.5833862e-08) triclinic box = (-3.0822726 -1.7795511 -2.4612875) to (3.0822726 1.7795511 2.4612875) with tilt (1.3679455e-08 3.6217136e-06 -1.5833862e-08) triclinic box = (-3.0822726 -1.7795511 -2.4619049) to (3.0822726 1.7795511 2.4619049) with tilt (1.3679455e-08 3.6217136e-06 -1.5833862e-08) triclinic box = (-3.0822726 -1.7795511 -2.4619049) to (3.0822726 1.7795511 2.4619049) with tilt (1.3682887e-08 3.6217136e-06 -1.5833862e-08) triclinic box = (-3.0822726 -1.7795511 -2.4619049) to (3.0822726 1.7795511 2.4619049) with tilt (1.3682887e-08 3.6226222e-06 -1.5833862e-08) triclinic box = (-3.0822726 -1.7795511 -2.4619049) to (3.0822726 1.7795511 2.4619049) with tilt (1.3682887e-08 3.6226222e-06 -1.5837834e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098983 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012194611 estimated relative force accuracy = 3.6723708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.1472257 -4.3276252 11107.385 11107.367 11645.65 0.0014024743 -0.029781813 0.0058113265 -99.797408 10962.136 10962.119 11493.363 0.0013841345 -0.029392365 0.0057353333 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0830457 -1.7795511 -2.4619049) to (3.0830457 1.7795511 2.4619049) with tilt (1.3682887e-08 3.6226222e-06 -1.5837834e-08) triclinic box = (-3.0830457 -1.7799974 -2.4619049) to (3.0830457 1.7799974 2.4619049) with tilt (1.3682887e-08 3.6226222e-06 -1.5837834e-08) triclinic box = (-3.0830457 -1.7799974 -2.4625224) to (3.0830457 1.7799974 2.4625224) with tilt (1.3682887e-08 3.6226222e-06 -1.5837834e-08) triclinic box = (-3.0830457 -1.7799974 -2.4625224) to (3.0830457 1.7799974 2.4625224) with tilt (1.3686319e-08 3.6226222e-06 -1.5837834e-08) triclinic box = (-3.0830457 -1.7799974 -2.4625224) to (3.0830457 1.7799974 2.4625224) with tilt (1.3686319e-08 3.6235309e-06 -1.5837834e-08) triclinic box = (-3.0830457 -1.7799974 -2.4625224) to (3.0830457 1.7799974 2.4625224) with tilt (1.3686319e-08 3.6235309e-06 -1.5841806e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097803 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198851 estimated relative force accuracy = 3.6736476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.13612273 -4.3276787 10172.013 10171.987 10323.482 0.0013723025 -0.022805814 0.0046360982 -99.798643 10038.996 10038.971 10188.485 0.0013543573 -0.022507588 0.0045754731 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838188 -1.7799974 -2.4625224) to (3.0838188 1.7799974 2.4625224) with tilt (1.3686319e-08 3.6235309e-06 -1.5841806e-08) triclinic box = (-3.0838188 -1.7804437 -2.4625224) to (3.0838188 1.7804437 2.4625224) with tilt (1.3686319e-08 3.6235309e-06 -1.5841806e-08) triclinic box = (-3.0838188 -1.7804437 -2.4631399) to (3.0838188 1.7804437 2.4631399) with tilt (1.3686319e-08 3.6235309e-06 -1.5841806e-08) triclinic box = (-3.0838188 -1.7804437 -2.4631399) to (3.0838188 1.7804437 2.4631399) with tilt (1.3689751e-08 3.6235309e-06 -1.5841806e-08) triclinic box = (-3.0838188 -1.7804437 -2.4631399) to (3.0838188 1.7804437 2.4631399) with tilt (1.3689751e-08 3.6244395e-06 -1.5841806e-08) triclinic box = (-3.0838188 -1.7804437 -2.4631399) to (3.0838188 1.7804437 2.4631399) with tilt (1.3689751e-08 3.6244395e-06 -1.5845779e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096623 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012203097 estimated relative force accuracy = 3.6749265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.12502255 -4.3277288 9241.1382 9241.1526 9005.7606 -0.0035975991 -0.031807437 -0.0035005163 -99.799798 9120.2943 9120.3086 8887.9947 -0.0035505542 -0.031391499 -0.003454741 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0845918 -1.7804437 -2.4631399) to (3.0845918 1.7804437 2.4631399) with tilt (1.3689751e-08 3.6244395e-06 -1.5845779e-08) triclinic box = (-3.0845918 -1.7808901 -2.4631399) to (3.0845918 1.7808901 2.4631399) with tilt (1.3689751e-08 3.6244395e-06 -1.5845779e-08) triclinic box = (-3.0845918 -1.7808901 -2.4637574) to (3.0845918 1.7808901 2.4637574) with tilt (1.3689751e-08 3.6244395e-06 -1.5845779e-08) triclinic box = (-3.0845918 -1.7808901 -2.4637574) to (3.0845918 1.7808901 2.4637574) with tilt (1.3693183e-08 3.6244395e-06 -1.5845779e-08) triclinic box = (-3.0845918 -1.7808901 -2.4637574) to (3.0845918 1.7808901 2.4637574) with tilt (1.3693183e-08 3.6253481e-06 -1.5845779e-08) triclinic box = (-3.0845918 -1.7808901 -2.4637574) to (3.0845918 1.7808901 2.4637574) with tilt (1.3693183e-08 3.6253481e-06 -1.5849751e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095442 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207351 estimated relative force accuracy = 3.6762075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.11392225 -4.3277734 8315.0828 8315.064 7693.0276 -0.0022083309 -0.039580715 -0.0032253504 -99.800827 8206.3487 8206.3301 7592.4279 -0.0021794531 -0.039063129 -0.0031831733 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0853649 -1.7808901 -2.4637574) to (3.0853649 1.7808901 2.4637574) with tilt (1.3693183e-08 3.6253481e-06 -1.5849751e-08) triclinic box = (-3.0853649 -1.7813364 -2.4637574) to (3.0853649 1.7813364 2.4637574) with tilt (1.3693183e-08 3.6253481e-06 -1.5849751e-08) triclinic box = (-3.0853649 -1.7813364 -2.4643749) to (3.0853649 1.7813364 2.4643749) with tilt (1.3693183e-08 3.6253481e-06 -1.5849751e-08) triclinic box = (-3.0853649 -1.7813364 -2.4643749) to (3.0853649 1.7813364 2.4643749) with tilt (1.3696615e-08 3.6253481e-06 -1.5849751e-08) triclinic box = (-3.0853649 -1.7813364 -2.4643749) to (3.0853649 1.7813364 2.4643749) with tilt (1.3696615e-08 3.6262567e-06 -1.5849751e-08) triclinic box = (-3.0853649 -1.7813364 -2.4643749) to (3.0853649 1.7813364 2.4643749) with tilt (1.3696615e-08 3.6262567e-06 -1.5853723e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094262 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012211612 estimated relative force accuracy = 3.6774907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.10282194 -4.3278079 7394.6402 7394.6702 6384.1596 0.00072008163 -0.041359857 -0.00030159339 -99.801621 7297.9425 7297.972 6300.6756 0.00071066532 -0.040819005 -0.00029764954 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.086138 -1.7813364 -2.4643749) to (3.086138 1.7813364 2.4643749) with tilt (1.3696615e-08 3.6262567e-06 -1.5853723e-08) triclinic box = (-3.086138 -1.7817828 -2.4643749) to (3.086138 1.7817828 2.4643749) with tilt (1.3696615e-08 3.6262567e-06 -1.5853723e-08) triclinic box = (-3.086138 -1.7817828 -2.4649924) to (3.086138 1.7817828 2.4649924) with tilt (1.3696615e-08 3.6262567e-06 -1.5853723e-08) triclinic box = (-3.086138 -1.7817828 -2.4649924) to (3.086138 1.7817828 2.4649924) with tilt (1.3700047e-08 3.6262567e-06 -1.5853723e-08) triclinic box = (-3.086138 -1.7817828 -2.4649924) to (3.086138 1.7817828 2.4649924) with tilt (1.3700047e-08 3.6271653e-06 -1.5853723e-08) triclinic box = (-3.086138 -1.7817828 -2.4649924) to (3.086138 1.7817828 2.4649924) with tilt (1.3700047e-08 3.6271653e-06 -1.5857696e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093082 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001221588 estimated relative force accuracy = 3.6787759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.091722683 -4.3278453 6477.8018 6477.7489 5078.7679 -0.0015912144 -0.033619692 -0.0041554447 -99.802485 6393.0933 6393.0411 5012.3542 -0.0015704065 -0.033180057 -0.004101105 Loop time of 5.61e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869111 -1.7817828 -2.4649924) to (3.0869111 1.7817828 2.4649924) with tilt (1.3700047e-08 3.6271653e-06 -1.5857696e-08) triclinic box = (-3.0869111 -1.7822291 -2.4649924) to (3.0869111 1.7822291 2.4649924) with tilt (1.3700047e-08 3.6271653e-06 -1.5857696e-08) triclinic box = (-3.0869111 -1.7822291 -2.4656098) to (3.0869111 1.7822291 2.4656098) with tilt (1.3700047e-08 3.6271653e-06 -1.5857696e-08) triclinic box = (-3.0869111 -1.7822291 -2.4656098) to (3.0869111 1.7822291 2.4656098) with tilt (1.3703478e-08 3.6271653e-06 -1.5857696e-08) triclinic box = (-3.0869111 -1.7822291 -2.4656098) to (3.0869111 1.7822291 2.4656098) with tilt (1.3703478e-08 3.6280739e-06 -1.5857696e-08) triclinic box = (-3.0869111 -1.7822291 -2.4656098) to (3.0869111 1.7822291 2.4656098) with tilt (1.3703478e-08 3.6280739e-06 -1.5861668e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091903 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012220155 estimated relative force accuracy = 3.6800632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.080624972 -4.3278724 5565.8864 5565.8411 3779.2994 -0.0074327833 -0.032857677 0.00083956627 -99.80311 5493.1028 5493.0581 3729.8785 -0.0073355868 -0.032428006 0.00082858749 Loop time of 5.51e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0876842 -1.7822291 -2.4656098) to (3.0876842 1.7822291 2.4656098) with tilt (1.3703478e-08 3.6280739e-06 -1.5861668e-08) triclinic box = (-3.0876842 -1.7826754 -2.4656098) to (3.0876842 1.7826754 2.4656098) with tilt (1.3703478e-08 3.6280739e-06 -1.5861668e-08) triclinic box = (-3.0876842 -1.7826754 -2.4662273) to (3.0876842 1.7826754 2.4662273) with tilt (1.3703478e-08 3.6280739e-06 -1.5861668e-08) triclinic box = (-3.0876842 -1.7826754 -2.4662273) to (3.0876842 1.7826754 2.4662273) with tilt (1.370691e-08 3.6280739e-06 -1.5861668e-08) triclinic box = (-3.0876842 -1.7826754 -2.4662273) to (3.0876842 1.7826754 2.4662273) with tilt (1.370691e-08 3.6289825e-06 -1.5861668e-08) triclinic box = (-3.0876842 -1.7826754 -2.4662273) to (3.0876842 1.7826754 2.4662273) with tilt (1.370691e-08 3.6289825e-06 -1.5865641e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090723 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012224436 estimated relative force accuracy = 3.6813527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.069526774 -4.3278917 4659.3715 4659.346 2483.4339 0.0037941872 -0.040439212 0.0046876543 -99.803553 4598.4422 4598.4169 2450.9587 0.0037445717 -0.039910399 0.0046263551 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0884572 -1.7826754 -2.4662273) to (3.0884572 1.7826754 2.4662273) with tilt (1.370691e-08 3.6289825e-06 -1.5865641e-08) triclinic box = (-3.0884572 -1.7831218 -2.4662273) to (3.0884572 1.7831218 2.4662273) with tilt (1.370691e-08 3.6289825e-06 -1.5865641e-08) triclinic box = (-3.0884572 -1.7831218 -2.4668448) to (3.0884572 1.7831218 2.4668448) with tilt (1.370691e-08 3.6289825e-06 -1.5865641e-08) triclinic box = (-3.0884572 -1.7831218 -2.4668448) to (3.0884572 1.7831218 2.4668448) with tilt (1.3710342e-08 3.6289825e-06 -1.5865641e-08) triclinic box = (-3.0884572 -1.7831218 -2.4668448) to (3.0884572 1.7831218 2.4668448) with tilt (1.3710342e-08 3.6298911e-06 -1.5865641e-08) triclinic box = (-3.0884572 -1.7831218 -2.4668448) to (3.0884572 1.7831218 2.4668448) with tilt (1.3710342e-08 3.6298911e-06 -1.5869613e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089544 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012228725 estimated relative force accuracy = 3.6826442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.058427961 -4.3279149 3756.7451 3756.7309 1190.4813 -0.0045384755 -0.055313753 -0.0029055021 -99.804088 3707.6192 3707.6051 1174.9137 -0.0044791271 -0.05459043 -0.0028675076 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0892303 -1.7831218 -2.4668448) to (3.0892303 1.7831218 2.4668448) with tilt (1.3710342e-08 3.6298911e-06 -1.5869613e-08) triclinic box = (-3.0892303 -1.7835681 -2.4668448) to (3.0892303 1.7835681 2.4668448) with tilt (1.3710342e-08 3.6298911e-06 -1.5869613e-08) triclinic box = (-3.0892303 -1.7835681 -2.4674623) to (3.0892303 1.7835681 2.4674623) with tilt (1.3710342e-08 3.6298911e-06 -1.5869613e-08) triclinic box = (-3.0892303 -1.7835681 -2.4674623) to (3.0892303 1.7835681 2.4674623) with tilt (1.3713774e-08 3.6298911e-06 -1.5869613e-08) triclinic box = (-3.0892303 -1.7835681 -2.4674623) to (3.0892303 1.7835681 2.4674623) with tilt (1.3713774e-08 3.6307997e-06 -1.5869613e-08) triclinic box = (-3.0892303 -1.7835681 -2.4674623) to (3.0892303 1.7835681 2.4674623) with tilt (1.3713774e-08 3.6307997e-06 -1.5873585e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088365 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012233021 estimated relative force accuracy = 3.6839378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.047332376 -4.3279237 2859.0373 2859.0434 -96.411239 -0.0081950877 -0.042795959 0.0033047697 -99.804292 2821.6504 2821.6564 -95.150495 -0.0080879227 -0.042236328 0.0032615541 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900034 -1.7835681 -2.4674623) to (3.0900034 1.7835681 2.4674623) with tilt (1.3713774e-08 3.6307997e-06 -1.5873585e-08) triclinic box = (-3.0900034 -1.7840145 -2.4674623) to (3.0900034 1.7840145 2.4674623) with tilt (1.3713774e-08 3.6307997e-06 -1.5873585e-08) triclinic box = (-3.0900034 -1.7840145 -2.4680798) to (3.0900034 1.7840145 2.4680798) with tilt (1.3713774e-08 3.6307997e-06 -1.5873585e-08) triclinic box = (-3.0900034 -1.7840145 -2.4680798) to (3.0900034 1.7840145 2.4680798) with tilt (1.3717206e-08 3.6307997e-06 -1.5873585e-08) triclinic box = (-3.0900034 -1.7840145 -2.4680798) to (3.0900034 1.7840145 2.4680798) with tilt (1.3717206e-08 3.6317083e-06 -1.5873585e-08) triclinic box = (-3.0900034 -1.7840145 -2.4680798) to (3.0900034 1.7840145 2.4680798) with tilt (1.3717206e-08 3.6317083e-06 -1.5877558e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087185 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012237323 estimated relative force accuracy = 3.6852336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.036235953 -4.3279291 1965.9811 1965.9644 -1379.2699 0.0020292307 -0.037406301 -0.0041006968 -99.804416 1940.2725 1940.256 -1361.2336 0.002002695 -0.036917148 -0.0040470731 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0907765 -1.7840145 -2.4680798) to (3.0907765 1.7840145 2.4680798) with tilt (1.3717206e-08 3.6317083e-06 -1.5877558e-08) triclinic box = (-3.0907765 -1.7844608 -2.4680798) to (3.0907765 1.7844608 2.4680798) with tilt (1.3717206e-08 3.6317083e-06 -1.5877558e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3717206e-08 3.6317083e-06 -1.5877558e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6317083e-06 -1.5877558e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6326169e-06 -1.5877558e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6326169e-06 -1.588153e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086007 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012241633 estimated relative force accuracy = 3.6865314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.025139384 -4.3279233 1081.5484 1081.5338 -2656.4492 -0.0053464254 -0.03043558 0.0051911612 -99.804284 1067.4053 1067.3909 -2621.7116 -0.0052765116 -0.030037582 0.0051232778 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0915496 -1.7844608 -2.4686973) to (3.0915496 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6326169e-06 -1.588153e-08) triclinic box = (-3.0915496 -1.7849071 -2.4686973) to (3.0915496 1.7849071 2.4686973) with tilt (1.3720638e-08 3.6326169e-06 -1.588153e-08) triclinic box = (-3.0915496 -1.7849071 -2.4693147) to (3.0915496 1.7849071 2.4693147) with tilt (1.3720638e-08 3.6326169e-06 -1.588153e-08) triclinic box = (-3.0915496 -1.7849071 -2.4693147) to (3.0915496 1.7849071 2.4693147) with tilt (1.372407e-08 3.6326169e-06 -1.588153e-08) triclinic box = (-3.0915496 -1.7849071 -2.4693147) to (3.0915496 1.7849071 2.4693147) with tilt (1.372407e-08 3.6335255e-06 -1.588153e-08) triclinic box = (-3.0915496 -1.7849071 -2.4693147) to (3.0915496 1.7849071 2.4693147) with tilt (1.372407e-08 3.6335255e-06 -1.5885502e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084828 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224595 estimated relative force accuracy = 3.6878314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.014044103 -4.3279175 197.74833 197.74858 -3931.3393 0.00053788251 -0.03996702 0.00031775948 -99.80415 195.16243 195.16268 -3879.9303 0.00053084877 -0.039444382 0.00031360423 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0923226 -1.7849071 -2.4693147) to (3.0923226 1.7849071 2.4693147) with tilt (1.372407e-08 3.6335255e-06 -1.5885502e-08) triclinic box = (-3.0923226 -1.7853535 -2.4693147) to (3.0923226 1.7853535 2.4693147) with tilt (1.372407e-08 3.6335255e-06 -1.5885502e-08) triclinic box = (-3.0923226 -1.7853535 -2.4699322) to (3.0923226 1.7853535 2.4699322) with tilt (1.372407e-08 3.6335255e-06 -1.5885502e-08) triclinic box = (-3.0923226 -1.7853535 -2.4699322) to (3.0923226 1.7853535 2.4699322) with tilt (1.3727502e-08 3.6335255e-06 -1.5885502e-08) triclinic box = (-3.0923226 -1.7853535 -2.4699322) to (3.0923226 1.7853535 2.4699322) with tilt (1.3727502e-08 3.6344342e-06 -1.5885502e-08) triclinic box = (-3.0923226 -1.7853535 -2.4699322) to (3.0923226 1.7853535 2.4699322) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083649 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012250273 estimated relative force accuracy = 3.6891334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.0029513646 -4.3279118 -682.43182 -682.44642 -5201.6536 0.0014994453 -0.032140969 0.0016829738 -99.804018 -673.50784 -673.52225 -5133.6329 0.0014798375 -0.03172067 0.001660966 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0930957 -1.7853535 -2.4699322) to (3.0930957 1.7853535 2.4699322) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.0930957 -1.7857998 -2.4699322) to (3.0930957 1.7857998 2.4699322) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.0930957 -1.7857998 -2.4705497) to (3.0930957 1.7857998 2.4705497) with tilt (1.3727502e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.0930957 -1.7857998 -2.4705497) to (3.0930957 1.7857998 2.4705497) with tilt (1.3730933e-08 3.6344342e-06 -1.5889475e-08) triclinic box = (-3.0930957 -1.7857998 -2.4705497) to (3.0930957 1.7857998 2.4705497) with tilt (1.3730933e-08 3.6353428e-06 -1.5889475e-08) triclinic box = (-3.0930957 -1.7857998 -2.4705497) to (3.0930957 1.7857998 2.4705497) with tilt (1.3730933e-08 3.6353428e-06 -1.5893447e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082471 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012254604 estimated relative force accuracy = 3.6904375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.0081438448 -4.3278955 -1556.2796 -1556.3022 -6468.691 -0.0029443569 -0.037805441 -0.0024841179 -99.803643 -1535.9286 -1535.9509 -6384.1017 -0.0029058543 -0.037311069 -0.0024516338 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0938688 -1.7857998 -2.4705497) to (3.0938688 1.7857998 2.4705497) with tilt (1.3730933e-08 3.6353428e-06 -1.5893447e-08) triclinic box = (-3.0938688 -1.7862461 -2.4705497) to (3.0938688 1.7862461 2.4705497) with tilt (1.3730933e-08 3.6353428e-06 -1.5893447e-08) triclinic box = (-3.0938688 -1.7862461 -2.4711672) to (3.0938688 1.7862461 2.4711672) with tilt (1.3730933e-08 3.6353428e-06 -1.5893447e-08) triclinic box = (-3.0938688 -1.7862461 -2.4711672) to (3.0938688 1.7862461 2.4711672) with tilt (1.3734365e-08 3.6353428e-06 -1.5893447e-08) triclinic box = (-3.0938688 -1.7862461 -2.4711672) to (3.0938688 1.7862461 2.4711672) with tilt (1.3734365e-08 3.6362514e-06 -1.5893447e-08) triclinic box = (-3.0938688 -1.7862461 -2.4711672) to (3.0938688 1.7862461 2.4711672) with tilt (1.3734365e-08 3.6362514e-06 -1.589742e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081292 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258941 estimated relative force accuracy = 3.6917437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.019238183 -4.3278773 -2426.796 -2426.8158 -7731.7139 0.0014206058 -0.036880336 0.00019418606 -99.803221 -2395.0614 -2395.081 -7630.6083 0.001402029 -0.036398061 0.00019164675 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0946419 -1.7862461 -2.4711672) to (3.0946419 1.7862461 2.4711672) with tilt (1.3734365e-08 3.6362514e-06 -1.589742e-08) triclinic box = (-3.0946419 -1.7866925 -2.4711672) to (3.0946419 1.7866925 2.4711672) with tilt (1.3734365e-08 3.6362514e-06 -1.589742e-08) triclinic box = (-3.0946419 -1.7866925 -2.4717847) to (3.0946419 1.7866925 2.4717847) with tilt (1.3734365e-08 3.6362514e-06 -1.589742e-08) triclinic box = (-3.0946419 -1.7866925 -2.4717847) to (3.0946419 1.7866925 2.4717847) with tilt (1.3737797e-08 3.6362514e-06 -1.589742e-08) triclinic box = (-3.0946419 -1.7866925 -2.4717847) to (3.0946419 1.7866925 2.4717847) with tilt (1.3737797e-08 3.63716e-06 -1.589742e-08) triclinic box = (-3.0946419 -1.7866925 -2.4717847) to (3.0946419 1.7866925 2.4717847) with tilt (1.3737797e-08 3.63716e-06 -1.5901392e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080114 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012263286 estimated relative force accuracy = 3.6930521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.030329196 -4.3278539 -3292.7974 -3292.8471 -8989.6725 0.0037437654 -0.036411558 0.0024847641 -99.802683 -3249.7384 -3249.7874 -8872.117 0.0036948092 -0.035935413 0.0024522715 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.095415 -1.7866925 -2.4717847) to (3.095415 1.7866925 2.4717847) with tilt (1.3737797e-08 3.63716e-06 -1.5901392e-08) triclinic box = (-3.095415 -1.7871388 -2.4717847) to (3.095415 1.7871388 2.4717847) with tilt (1.3737797e-08 3.63716e-06 -1.5901392e-08) triclinic box = (-3.095415 -1.7871388 -2.4724022) to (3.095415 1.7871388 2.4724022) with tilt (1.3737797e-08 3.63716e-06 -1.5901392e-08) triclinic box = (-3.095415 -1.7871388 -2.4724022) to (3.095415 1.7871388 2.4724022) with tilt (1.3741229e-08 3.63716e-06 -1.5901392e-08) triclinic box = (-3.095415 -1.7871388 -2.4724022) to (3.095415 1.7871388 2.4724022) with tilt (1.3741229e-08 3.6380686e-06 -1.5901392e-08) triclinic box = (-3.095415 -1.7871388 -2.4724022) to (3.095415 1.7871388 2.4724022) with tilt (1.3741229e-08 3.6380686e-06 -1.5905364e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078936 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012267637 estimated relative force accuracy = 3.6943625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.04142209 -4.3278228 -4153.7633 -4153.764 -10243.828 0.0060803635 -0.030174626 0.0013819633 -99.801965 -4099.4457 -4099.4464 -10109.872 0.0060008522 -0.029780041 0.0013638918 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.096188 -1.7871388 -2.4724022) to (3.096188 1.7871388 2.4724022) with tilt (1.3741229e-08 3.6380686e-06 -1.5905364e-08) triclinic box = (-3.096188 -1.7875852 -2.4724022) to (3.096188 1.7875852 2.4724022) with tilt (1.3741229e-08 3.6380686e-06 -1.5905364e-08) triclinic box = (-3.096188 -1.7875852 -2.4730196) to (3.096188 1.7875852 2.4730196) with tilt (1.3741229e-08 3.6380686e-06 -1.5905364e-08) triclinic box = (-3.096188 -1.7875852 -2.4730196) to (3.096188 1.7875852 2.4730196) with tilt (1.3744661e-08 3.6380686e-06 -1.5905364e-08) triclinic box = (-3.096188 -1.7875852 -2.4730196) to (3.096188 1.7875852 2.4730196) with tilt (1.3744661e-08 3.6389772e-06 -1.5905364e-08) triclinic box = (-3.096188 -1.7875852 -2.4730196) to (3.096188 1.7875852 2.4730196) with tilt (1.3744661e-08 3.6389772e-06 -1.5909337e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077758 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271995 estimated relative force accuracy = 3.695675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.052513259 -4.3277903 -5010.6074 -5010.637 -11494.866 0.001936106 -0.053289477 0.0062048519 -99.801216 -4945.085 -4945.1142 -11344.551 0.0019107881 -0.052592624 0.0061237127 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0969611 -1.7875852 -2.4730196) to (3.0969611 1.7875852 2.4730196) with tilt (1.3744661e-08 3.6389772e-06 -1.5909337e-08) triclinic box = (-3.0969611 -1.7880315 -2.4730196) to (3.0969611 1.7880315 2.4730196) with tilt (1.3744661e-08 3.6389772e-06 -1.5909337e-08) triclinic box = (-3.0969611 -1.7880315 -2.4736371) to (3.0969611 1.7880315 2.4736371) with tilt (1.3744661e-08 3.6389772e-06 -1.5909337e-08) triclinic box = (-3.0969611 -1.7880315 -2.4736371) to (3.0969611 1.7880315 2.4736371) with tilt (1.3748093e-08 3.6389772e-06 -1.5909337e-08) triclinic box = (-3.0969611 -1.7880315 -2.4736371) to (3.0969611 1.7880315 2.4736371) with tilt (1.3748093e-08 3.6398858e-06 -1.5909337e-08) triclinic box = (-3.0969611 -1.7880315 -2.4736371) to (3.0969611 1.7880315 2.4736371) with tilt (1.3748093e-08 3.6398858e-06 -1.5913309e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076581 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012276361 estimated relative force accuracy = 3.6969896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.063605331 -4.3277508 -5863.1961 -5863.1714 -12740.631 -0.0091016732 -0.033579997 0.0027408628 -99.800305 -5786.5246 -5786.5002 -12574.025 -0.0089826531 -0.03314088 0.0027050213 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0977342 -1.7880315 -2.4736371) to (3.0977342 1.7880315 2.4736371) with tilt (1.3748093e-08 3.6398858e-06 -1.5913309e-08) triclinic box = (-3.0977342 -1.7884778 -2.4736371) to (3.0977342 1.7884778 2.4736371) with tilt (1.3748093e-08 3.6398858e-06 -1.5913309e-08) triclinic box = (-3.0977342 -1.7884778 -2.4742546) to (3.0977342 1.7884778 2.4742546) with tilt (1.3748093e-08 3.6398858e-06 -1.5913309e-08) triclinic box = (-3.0977342 -1.7884778 -2.4742546) to (3.0977342 1.7884778 2.4742546) with tilt (1.3751525e-08 3.6398858e-06 -1.5913309e-08) triclinic box = (-3.0977342 -1.7884778 -2.4742546) to (3.0977342 1.7884778 2.4742546) with tilt (1.3751525e-08 3.6407944e-06 -1.5913309e-08) triclinic box = (-3.0977342 -1.7884778 -2.4742546) to (3.0977342 1.7884778 2.4742546) with tilt (1.3751525e-08 3.6407944e-06 -1.5917281e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075403 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012280733 estimated relative force accuracy = 3.6983063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.07469435 -4.3277055 -6711.137 -6711.1592 -13982.396 -0.0040099746 -0.034814973 0.00073534361 -99.799259 -6623.3773 -6623.3991 -13799.552 -0.0039575373 -0.034359707 0.00072572772 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985073 -1.7884778 -2.4742546) to (3.0985073 1.7884778 2.4742546) with tilt (1.3751525e-08 3.6407944e-06 -1.5917281e-08) triclinic box = (-3.0985073 -1.7889242 -2.4742546) to (3.0985073 1.7889242 2.4742546) with tilt (1.3751525e-08 3.6407944e-06 -1.5917281e-08) triclinic box = (-3.0985073 -1.7889242 -2.4748721) to (3.0985073 1.7889242 2.4748721) with tilt (1.3751525e-08 3.6407944e-06 -1.5917281e-08) triclinic box = (-3.0985073 -1.7889242 -2.4748721) to (3.0985073 1.7889242 2.4748721) with tilt (1.3754957e-08 3.6407944e-06 -1.5917281e-08) triclinic box = (-3.0985073 -1.7889242 -2.4748721) to (3.0985073 1.7889242 2.4748721) with tilt (1.3754957e-08 3.641703e-06 -1.5917281e-08) triclinic box = (-3.0985073 -1.7889242 -2.4748721) to (3.0985073 1.7889242 2.4748721) with tilt (1.3754957e-08 3.641703e-06 -1.5921254e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074226 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012285112 estimated relative force accuracy = 3.6996251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.085784285 -4.327657 -7554.5323 -7554.5486 -15221.5 -0.0012396888 -0.03527893 0.0056060009 -99.798142 -7455.7437 -7455.7597 -15022.453 -0.0012234778 -0.034817597 0.0055326927 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0992804 -1.7889242 -2.4748721) to (3.0992804 1.7889242 2.4748721) with tilt (1.3754957e-08 3.641703e-06 -1.5921254e-08) triclinic box = (-3.0992804 -1.7893705 -2.4748721) to (3.0992804 1.7893705 2.4748721) with tilt (1.3754957e-08 3.641703e-06 -1.5921254e-08) triclinic box = (-3.0992804 -1.7893705 -2.4754896) to (3.0992804 1.7893705 2.4754896) with tilt (1.3754957e-08 3.641703e-06 -1.5921254e-08) triclinic box = (-3.0992804 -1.7893705 -2.4754896) to (3.0992804 1.7893705 2.4754896) with tilt (1.3758388e-08 3.641703e-06 -1.5921254e-08) triclinic box = (-3.0992804 -1.7893705 -2.4754896) to (3.0992804 1.7893705 2.4754896) with tilt (1.3758388e-08 3.6426116e-06 -1.5921254e-08) triclinic box = (-3.0992804 -1.7893705 -2.4754896) to (3.0992804 1.7893705 2.4754896) with tilt (1.3758388e-08 3.6426116e-06 -1.5925226e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073048 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012289498 estimated relative force accuracy = 3.700946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.096874731 -4.3276036 -8393.9504 -8393.9913 -16455.371 0.00048193947 -0.044934441 -0.00066084316 -99.796911 -8284.185 -8284.2254 -16240.188 0.00047563728 -0.044346846 -0.00065220149 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1000535 -1.7893705 -2.4754896) to (3.1000535 1.7893705 2.4754896) with tilt (1.3758388e-08 3.6426116e-06 -1.5925226e-08) triclinic box = (-3.1000535 -1.7898169 -2.4754896) to (3.1000535 1.7898169 2.4754896) with tilt (1.3758388e-08 3.6426116e-06 -1.5925226e-08) triclinic box = (-3.1000535 -1.7898169 -2.4761071) to (3.1000535 1.7898169 2.4761071) with tilt (1.3758388e-08 3.6426116e-06 -1.5925226e-08) triclinic box = (-3.1000535 -1.7898169 -2.4761071) to (3.1000535 1.7898169 2.4761071) with tilt (1.376182e-08 3.6426116e-06 -1.5925226e-08) triclinic box = (-3.1000535 -1.7898169 -2.4761071) to (3.1000535 1.7898169 2.4761071) with tilt (1.376182e-08 3.6435202e-06 -1.5925226e-08) triclinic box = (-3.1000535 -1.7898169 -2.4761071) to (3.1000535 1.7898169 2.4761071) with tilt (1.376182e-08 3.6435202e-06 -1.5929198e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071871 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293892 estimated relative force accuracy = 3.7022689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.10796256 -4.3275436 -9229.2297 -9229.2165 -17685.167 -0.0027603315 -0.030510941 -0.0028577969 -99.795526 -9108.5415 -9108.5285 -17453.903 -0.0027242353 -0.030111958 -0.0028204262 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1008265 -1.7898169 -2.4761071) to (3.1008265 1.7898169 2.4761071) with tilt (1.376182e-08 3.6435202e-06 -1.5929198e-08) triclinic box = (-3.1008265 -1.7902632 -2.4761071) to (3.1008265 1.7902632 2.4761071) with tilt (1.376182e-08 3.6435202e-06 -1.5929198e-08) triclinic box = (-3.1008265 -1.7902632 -2.4767245) to (3.1008265 1.7902632 2.4767245) with tilt (1.376182e-08 3.6435202e-06 -1.5929198e-08) triclinic box = (-3.1008265 -1.7902632 -2.4767245) to (3.1008265 1.7902632 2.4767245) with tilt (1.3765252e-08 3.6435202e-06 -1.5929198e-08) triclinic box = (-3.1008265 -1.7902632 -2.4767245) to (3.1008265 1.7902632 2.4767245) with tilt (1.3765252e-08 3.6444288e-06 -1.5929198e-08) triclinic box = (-3.1008265 -1.7902632 -2.4767245) to (3.1008265 1.7902632 2.4767245) with tilt (1.3765252e-08 3.6444288e-06 -1.5933171e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070694 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012298292 estimated relative force accuracy = 3.703594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.11905082 -4.3274776 -10059.074 -10059.077 -18911.54 -0.00084589486 -0.041435048 0.0027432664 -99.794005 -9927.534 -9927.5369 -18664.239 -0.00083483331 -0.040893213 0.0027073934 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1015996 -1.7902632 -2.4767245) to (3.1015996 1.7902632 2.4767245) with tilt (1.3765252e-08 3.6444288e-06 -1.5933171e-08) triclinic box = (-3.1015996 -1.7907095 -2.4767245) to (3.1015996 1.7907095 2.4767245) with tilt (1.3765252e-08 3.6444288e-06 -1.5933171e-08) triclinic box = (-3.1015996 -1.7907095 -2.477342) to (3.1015996 1.7907095 2.477342) with tilt (1.3765252e-08 3.6444288e-06 -1.5933171e-08) triclinic box = (-3.1015996 -1.7907095 -2.477342) to (3.1015996 1.7907095 2.477342) with tilt (1.3768684e-08 3.6444288e-06 -1.5933171e-08) triclinic box = (-3.1015996 -1.7907095 -2.477342) to (3.1015996 1.7907095 2.477342) with tilt (1.3768684e-08 3.6453375e-06 -1.5933171e-08) triclinic box = (-3.1015996 -1.7907095 -2.477342) to (3.1015996 1.7907095 2.477342) with tilt (1.3768684e-08 3.6453375e-06 -1.5937143e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069518 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012302698 estimated relative force accuracy = 3.7049211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.1301389 -4.3274106 -10885.676 -10885.712 -20134.034 0.00059399609 -0.041325482 -0.00026372158 -99.79246 -10743.327 -10743.362 -19870.747 0.00058622856 -0.04078508 -0.00026027297 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1023727 -1.7907095 -2.477342) to (3.1023727 1.7907095 2.477342) with tilt (1.3768684e-08 3.6453375e-06 -1.5937143e-08) triclinic box = (-3.1023727 -1.7911559 -2.477342) to (3.1023727 1.7911559 2.477342) with tilt (1.3768684e-08 3.6453375e-06 -1.5937143e-08) triclinic box = (-3.1023727 -1.7911559 -2.4779595) to (3.1023727 1.7911559 2.4779595) with tilt (1.3768684e-08 3.6453375e-06 -1.5937143e-08) triclinic box = (-3.1023727 -1.7911559 -2.4779595) to (3.1023727 1.7911559 2.4779595) with tilt (1.3772116e-08 3.6453375e-06 -1.5937143e-08) triclinic box = (-3.1023727 -1.7911559 -2.4779595) to (3.1023727 1.7911559 2.4779595) with tilt (1.3772116e-08 3.6462461e-06 -1.5937143e-08) triclinic box = (-3.1023727 -1.7911559 -2.4779595) to (3.1023727 1.7911559 2.4779595) with tilt (1.3772116e-08 3.6462461e-06 -1.5941116e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068341 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012307112 estimated relative force accuracy = 3.7062503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.14122531 -4.3273352 -11707.616 -11707.627 -21352.071 -0.01070356 -0.028386603 0.00040835372 -99.79072 -11554.519 -11554.53 -21072.855 -0.010563592 -0.028015399 0.00040301378 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1031458 -1.7911559 -2.4779595) to (3.1031458 1.7911559 2.4779595) with tilt (1.3772116e-08 3.6462461e-06 -1.5941116e-08) triclinic box = (-3.1031458 -1.7916022 -2.4779595) to (3.1031458 1.7916022 2.4779595) with tilt (1.3772116e-08 3.6462461e-06 -1.5941116e-08) triclinic box = (-3.1031458 -1.7916022 -2.478577) to (3.1031458 1.7916022 2.478577) with tilt (1.3772116e-08 3.6462461e-06 -1.5941116e-08) triclinic box = (-3.1031458 -1.7916022 -2.478577) to (3.1031458 1.7916022 2.478577) with tilt (1.3775548e-08 3.6462461e-06 -1.5941116e-08) triclinic box = (-3.1031458 -1.7916022 -2.478577) to (3.1031458 1.7916022 2.478577) with tilt (1.3775548e-08 3.6471547e-06 -1.5941116e-08) triclinic box = (-3.1031458 -1.7916022 -2.478577) to (3.1031458 1.7916022 2.478577) with tilt (1.3775548e-08 3.6471547e-06 -1.5945088e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067165 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012311533 estimated relative force accuracy = 3.7075817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.15231203 -4.3272452 -12522.601 -12522.585 -22560.508 -0.0043627093 -0.03638922 0.00024044799 -99.788646 -12358.846 -12358.831 -22265.491 -0.0043056593 -0.035913368 0.00023730372 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039189 -1.7916022 -2.478577) to (3.1039189 1.7916022 2.478577) with tilt (1.3775548e-08 3.6471547e-06 -1.5945088e-08) triclinic box = (-3.1039189 -1.7920485 -2.478577) to (3.1039189 1.7920485 2.478577) with tilt (1.3775548e-08 3.6471547e-06 -1.5945088e-08) triclinic box = (-3.1039189 -1.7920485 -2.4791945) to (3.1039189 1.7920485 2.4791945) with tilt (1.3775548e-08 3.6471547e-06 -1.5945088e-08) triclinic box = (-3.1039189 -1.7920485 -2.4791945) to (3.1039189 1.7920485 2.4791945) with tilt (1.377898e-08 3.6471547e-06 -1.5945088e-08) triclinic box = (-3.1039189 -1.7920485 -2.4791945) to (3.1039189 1.7920485 2.4791945) with tilt (1.377898e-08 3.6480633e-06 -1.5945088e-08) triclinic box = (-3.1039189 -1.7920485 -2.4791945) to (3.1039189 1.7920485 2.4791945) with tilt (1.377898e-08 3.6480633e-06 -1.594906e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065988 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012315961 estimated relative force accuracy = 3.7089151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.16339695 -4.3271606 -13335.387 -13335.388 -23771.438 0.0010586145 -0.030205064 0.00027639633 -99.786694 -13161.004 -13161.005 -23460.586 0.0010447712 -0.02981008 0.00027278197 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1046919 -1.7920485 -2.4791945) to (3.1046919 1.7920485 2.4791945) with tilt (1.377898e-08 3.6480633e-06 -1.594906e-08) triclinic box = (-3.1046919 -1.7924949 -2.4791945) to (3.1046919 1.7924949 2.4791945) with tilt (1.377898e-08 3.6480633e-06 -1.594906e-08) triclinic box = (-3.1046919 -1.7924949 -2.479812) to (3.1046919 1.7924949 2.479812) with tilt (1.377898e-08 3.6480633e-06 -1.594906e-08) triclinic box = (-3.1046919 -1.7924949 -2.479812) to (3.1046919 1.7924949 2.479812) with tilt (1.3782412e-08 3.6480633e-06 -1.594906e-08) triclinic box = (-3.1046919 -1.7924949 -2.479812) to (3.1046919 1.7924949 2.479812) with tilt (1.3782412e-08 3.6489719e-06 -1.594906e-08) triclinic box = (-3.1046919 -1.7924949 -2.479812) to (3.1046919 1.7924949 2.479812) with tilt (1.3782412e-08 3.6489719e-06 -1.5953033e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064812 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012320396 estimated relative force accuracy = 3.7102505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.17448266 -4.3270739 -14144.901 -14144.918 -24978.097 0.00073428022 -0.023429442 0.0019008807 -99.784695 -13959.932 -13959.949 -24651.465 0.00072467823 -0.023123062 0.0018760234 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105465 -1.7924949 -2.479812) to (3.105465 1.7924949 2.479812) with tilt (1.3782412e-08 3.6489719e-06 -1.5953033e-08) triclinic box = (-3.105465 -1.7929412 -2.479812) to (3.105465 1.7929412 2.479812) with tilt (1.3782412e-08 3.6489719e-06 -1.5953033e-08) triclinic box = (-3.105465 -1.7929412 -2.4804294) to (3.105465 1.7929412 2.4804294) with tilt (1.3782412e-08 3.6489719e-06 -1.5953033e-08) triclinic box = (-3.105465 -1.7929412 -2.4804294) to (3.105465 1.7929412 2.4804294) with tilt (1.3785843e-08 3.6489719e-06 -1.5953033e-08) triclinic box = (-3.105465 -1.7929412 -2.4804294) to (3.105465 1.7929412 2.4804294) with tilt (1.3785843e-08 3.6498805e-06 -1.5953033e-08) triclinic box = (-3.105465 -1.7929412 -2.4804294) to (3.105465 1.7929412 2.4804294) with tilt (1.3785843e-08 3.6498805e-06 -1.5957005e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063636 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012324837 estimated relative force accuracy = 3.7115881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.18556691 -4.3269808 -14950.156 -14950.183 -26180.413 -0.00100146 -0.031185346 0.0072322557 -99.782549 -14754.657 -14754.683 -25838.058 -0.00098836416 -0.030777544 0.0071376815 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1062381 -1.7929412 -2.4804294) to (3.1062381 1.7929412 2.4804294) with tilt (1.3785843e-08 3.6498805e-06 -1.5957005e-08) triclinic box = (-3.1062381 -1.7933876 -2.4804294) to (3.1062381 1.7933876 2.4804294) with tilt (1.3785843e-08 3.6498805e-06 -1.5957005e-08) triclinic box = (-3.1062381 -1.7933876 -2.4810469) to (3.1062381 1.7933876 2.4810469) with tilt (1.3785843e-08 3.6498805e-06 -1.5957005e-08) triclinic box = (-3.1062381 -1.7933876 -2.4810469) to (3.1062381 1.7933876 2.4810469) with tilt (1.3789275e-08 3.6498805e-06 -1.5957005e-08) triclinic box = (-3.1062381 -1.7933876 -2.4810469) to (3.1062381 1.7933876 2.4810469) with tilt (1.3789275e-08 3.6507891e-06 -1.5957005e-08) triclinic box = (-3.1062381 -1.7933876 -2.4810469) to (3.1062381 1.7933876 2.4810469) with tilt (1.3789275e-08 3.6507891e-06 -1.5960977e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3106246 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012329286 estimated relative force accuracy = 3.7129278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.19665096 -4.3268782 -15750.191 -15750.216 -27379.332 0.00019911155 -0.046516493 -0.0025094608 -99.780182 -15544.23 -15544.255 -27021.3 0.00019650782 -0.045908209 -0.0024766452 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070112 -1.7933876 -2.4810469) to (3.1070112 1.7933876 2.4810469) with tilt (1.3789275e-08 3.6507891e-06 -1.5960977e-08) triclinic box = (-3.1070112 -1.7938339 -2.4810469) to (3.1070112 1.7938339 2.4810469) with tilt (1.3789275e-08 3.6507891e-06 -1.5960977e-08) triclinic box = (-3.1070112 -1.7938339 -2.4816644) to (3.1070112 1.7938339 2.4816644) with tilt (1.3789275e-08 3.6507891e-06 -1.5960977e-08) triclinic box = (-3.1070112 -1.7938339 -2.4816644) to (3.1070112 1.7938339 2.4816644) with tilt (1.3792707e-08 3.6507891e-06 -1.5960977e-08) triclinic box = (-3.1070112 -1.7938339 -2.4816644) to (3.1070112 1.7938339 2.4816644) with tilt (1.3792707e-08 3.6516977e-06 -1.5960977e-08) triclinic box = (-3.1070112 -1.7938339 -2.4816644) to (3.1070112 1.7938339 2.4816644) with tilt (1.3792707e-08 3.6516977e-06 -1.596495e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31061285 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012333741 estimated relative force accuracy = 3.7142695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.20773435 -4.3267781 -16547.181 -16547.186 -28574.883 -0.00555129 -0.033168133 0.0046928636 -99.777875 -16330.798 -16330.802 -28201.216 -0.0054786973 -0.032734402 0.0046314963 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1077843 -1.7938339 -2.4816644) to (3.1077843 1.7938339 2.4816644) with tilt (1.3792707e-08 3.6516977e-06 -1.596495e-08) triclinic box = (-3.1077843 -1.7942802 -2.4816644) to (3.1077843 1.7942802 2.4816644) with tilt (1.3792707e-08 3.6516977e-06 -1.596495e-08) triclinic box = (-3.1077843 -1.7942802 -2.4822819) to (3.1077843 1.7942802 2.4822819) with tilt (1.3792707e-08 3.6516977e-06 -1.596495e-08) triclinic box = (-3.1077843 -1.7942802 -2.4822819) to (3.1077843 1.7942802 2.4822819) with tilt (1.3796139e-08 3.6516977e-06 -1.596495e-08) triclinic box = (-3.1077843 -1.7942802 -2.4822819) to (3.1077843 1.7942802 2.4822819) with tilt (1.3796139e-08 3.6526063e-06 -1.596495e-08) triclinic box = (-3.1077843 -1.7942802 -2.4822819) to (3.1077843 1.7942802 2.4822819) with tilt (1.3796139e-08 3.6526063e-06 -1.5968922e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31060109 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012338203 estimated relative force accuracy = 3.7156133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 421 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0.21881781 -4.3266711 -17339.977 -17339.981 -29765.569 -0.0021403355 -0.036246812 0.0016258908 -99.775406 -17113.227 -17113.23 -29376.333 -0.0021123469 -0.035772822 0.0016046295 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 162.30513986957740258 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-3.0907765 -1.7942802 -2.4822819) to (3.0907765 1.7942802 2.4822819) with tilt (1.3796139e-08 3.6526063e-06 -1.5968922e-08) triclinic box = (-3.0907765 -1.7844608 -2.4822819) to (3.0907765 1.7844608 2.4822819) with tilt (1.3796139e-08 3.6526063e-06 -1.5968922e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3796139e-08 3.6526063e-06 -1.5968922e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6526063e-06 -1.5968922e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6326169e-06 -1.5968922e-08) triclinic box = (-3.0907765 -1.7844608 -2.4686973) to (3.0907765 1.7844608 2.4686973) with tilt (1.3720638e-08 3.6326169e-06 -1.588153e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086007 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012241633 estimated relative force accuracy = 3.6865314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 421 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 421 0 -4.3279233 1081.5484 1081.5338 -2656.4492 -0.0053464276 -0.030435576 0.0051911581 -99.804284 1067.4053 1067.3909 -2621.7116 -0.0052765138 -0.030037578 0.0051232747 432 0 -4.3279382 338.3015 338.32443 -357.12682 -0.0013788862 -0.01229779 0.00074686027 -99.804626 333.87762 333.90025 -352.45677 -0.0013608549 -0.012136975 0.00073709378 Loop time of 0.011961 on 1 procs for 11 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8042841366693 -99.804625798837 -99.804625798837 Force two-norm initial, final = 4.8240789 0.9489498 Force max component initial, final = 4.1858474 0.58160008 Final line search alpha, max atom move = 8.3954811e-08 4.8828125e-08 Iterations, force evaluations = 11 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025395 | 0.0025395 | 0.0025395 | 0.0 | 21.23 Bond | 7.732e-06 | 7.732e-06 | 7.732e-06 | 0.0 | 0.06 Kspace | 0.0031898 | 0.0031898 | 0.0031898 | 0.0 | 26.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028148 | 0.00028148 | 0.00028148 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.243e-06 | 3.243e-06 | 3.243e-06 | 0.0 | 0.03 Other | | 0.005939 | | | 49.66 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31085895 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012241356 estimated relative force accuracy = 3.6864481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 432 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.062257887 -4.3279382 338.30174 338.32466 -370.55473 -0.0013789281 -0.012630546 0.00081659402 -99.804626 333.87786 333.90048 -365.70908 -0.0013608963 -0.012465379 0.00080591563 456 0.0033050333 -4.3279619 -464.08354 -464.07976 -4516.6762 -0.0039863072 -0.033532244 0.0043668728 -99.805173 -458.01484 -458.01111 -4457.6128 -0.0039341793 -0.033093752 0.0043097684 Loop time of 0.00605631 on 1 procs for 24 steps with 10 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 = -99.8046257962462 -99.8051695348531 -99.8051728861943 Force two-norm initial, final = 3.4295017 0.20140959 Force max component initial, final = 1.435701 0.076215878 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 40.04 Bond | 7.469e-06 | 7.469e-06 | 7.469e-06 | 0.0 | 0.12 Kspace | 0.0032549 | 0.0032549 | 0.0032549 | 0.0 | 53.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030516 | 0.00030516 | 0.00030516 | 0.0 | 5.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.407e-05 | | | 1.06 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-3.0770237 -1.7854479 -2.4664137) to (3.0770237 1.7854479 2.4664137) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0770237 -1.7765206 -2.4664137) to (3.0770237 1.7765206 2.4664137) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0770237 -1.7765206 -2.4540816) to (3.0770237 1.7765206 2.4540816) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0770237 -1.7765206 -2.4540816) to (3.0770237 1.7765206 2.4540816) with tilt (8.4650185e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0770237 -1.7765206 -2.4540816) to (3.0770237 1.7765206 2.4540816) with tilt (8.4650185e-09 3.4872646e-06 -1.7223799e-08) triclinic box = (-3.0770237 -1.7765206 -2.4540816) to (3.0770237 1.7765206 2.4540816) with tilt (8.4650185e-09 3.4872646e-06 -1.713768e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109491 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012156524 estimated relative force accuracy = 3.6609011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.22488602 -4.327103 18070.188 18070.146 21782.792 0.0010899738 -0.020021229 -0.0017502478 -99.785367 17833.889 17833.847 21497.944 0.0010757205 -0.019759417 -0.0017273602 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0777969 -1.7765206 -2.4540816) to (3.0777969 1.7765206 2.4540816) with tilt (8.4650185e-09 3.4872646e-06 -1.713768e-08) triclinic box = (-3.0777969 -1.776967 -2.4540816) to (3.0777969 1.776967 2.4540816) with tilt (8.4650185e-09 3.4872646e-06 -1.713768e-08) triclinic box = (-3.0777969 -1.776967 -2.4546982) to (3.0777969 1.776967 2.4546982) with tilt (8.4650185e-09 3.4872646e-06 -1.713768e-08) triclinic box = (-3.0777969 -1.776967 -2.4546982) to (3.0777969 1.776967 2.4546982) with tilt (8.4671454e-09 3.4872646e-06 -1.713768e-08) triclinic box = (-3.0777969 -1.776967 -2.4546982) to (3.0777969 1.776967 2.4546982) with tilt (8.4671454e-09 3.4881408e-06 -1.713768e-08) triclinic box = (-3.0777969 -1.776967 -2.4546982) to (3.0777969 1.776967 2.4546982) with tilt (8.4671454e-09 3.4881408e-06 -1.7141986e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110831 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012160699 estimated relative force accuracy = 3.6621585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.21377736 -4.327194 17098.006 17097.988 20426.543 8.4715327e-05 -0.044898937 0.0023218148 -99.787465 16874.42 16874.402 20159.431 8.3607528e-05 -0.044311805 0.0022914531 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.07857 -1.776967 -2.4546982) to (3.07857 1.776967 2.4546982) with tilt (8.4671454e-09 3.4881408e-06 -1.7141986e-08) triclinic box = (-3.07857 -1.7774134 -2.4546982) to (3.07857 1.7774134 2.4546982) with tilt (8.4671454e-09 3.4881408e-06 -1.7141986e-08) triclinic box = (-3.07857 -1.7774134 -2.4553148) to (3.07857 1.7774134 2.4553148) with tilt (8.4671454e-09 3.4881408e-06 -1.7141986e-08) triclinic box = (-3.07857 -1.7774134 -2.4553148) to (3.07857 1.7774134 2.4553148) with tilt (8.4692723e-09 3.4881408e-06 -1.7141986e-08) triclinic box = (-3.07857 -1.7774134 -2.4553148) to (3.07857 1.7774134 2.4553148) with tilt (8.4692723e-09 3.489017e-06 -1.7141986e-08) triclinic box = (-3.07857 -1.7774134 -2.4553148) to (3.07857 1.7774134 2.4553148) with tilt (8.4692723e-09 3.489017e-06 -1.7146292e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107129 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164881 estimated relative force accuracy = 3.6634179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.20267166 -4.3272862 16129.637 16129.603 19073.339 0.0016081971 -0.043789527 -0.0064615291 -99.789591 15918.714 15918.68 18823.922 0.0015871671 -0.043216903 -0.0063770334 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0793431 -1.7774134 -2.4553148) to (3.0793431 1.7774134 2.4553148) with tilt (8.4692723e-09 3.489017e-06 -1.7146292e-08) triclinic box = (-3.0793431 -1.7778597 -2.4553148) to (3.0793431 1.7778597 2.4553148) with tilt (8.4692723e-09 3.489017e-06 -1.7146292e-08) triclinic box = (-3.0793431 -1.7778597 -2.4559315) to (3.0793431 1.7778597 2.4559315) with tilt (8.4692723e-09 3.489017e-06 -1.7146292e-08) triclinic box = (-3.0793431 -1.7778597 -2.4559315) to (3.0793431 1.7778597 2.4559315) with tilt (8.4713992e-09 3.489017e-06 -1.7146292e-08) triclinic box = (-3.0793431 -1.7778597 -2.4559315) to (3.0793431 1.7778597 2.4559315) with tilt (8.4713992e-09 3.4898932e-06 -1.7146292e-08) triclinic box = (-3.0793431 -1.7778597 -2.4559315) to (3.0793431 1.7778597 2.4559315) with tilt (8.4713992e-09 3.4898932e-06 -1.7150598e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105948 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012169071 estimated relative force accuracy = 3.6646795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.1915665 -4.3273693 15166.785 15166.771 17725.769 0.0033023148 -0.022401471 -0.00057854031 -99.791506 14968.453 14968.439 17493.974 0.0032591313 -0.022108533 -0.00057097489 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0801162 -1.7778597 -2.4559315) to (3.0801162 1.7778597 2.4559315) with tilt (8.4713992e-09 3.4898932e-06 -1.7150598e-08) triclinic box = (-3.0801162 -1.7783061 -2.4559315) to (3.0801162 1.7783061 2.4559315) with tilt (8.4713992e-09 3.4898932e-06 -1.7150598e-08) triclinic box = (-3.0801162 -1.7783061 -2.4565481) to (3.0801162 1.7783061 2.4565481) with tilt (8.4713992e-09 3.4898932e-06 -1.7150598e-08) triclinic box = (-3.0801162 -1.7783061 -2.4565481) to (3.0801162 1.7783061 2.4565481) with tilt (8.4735261e-09 3.4898932e-06 -1.7150598e-08) triclinic box = (-3.0801162 -1.7783061 -2.4565481) to (3.0801162 1.7783061 2.4565481) with tilt (8.4735261e-09 3.4907694e-06 -1.7150598e-08) triclinic box = (-3.0801162 -1.7783061 -2.4565481) to (3.0801162 1.7783061 2.4565481) with tilt (8.4735261e-09 3.4907694e-06 -1.7154904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104767 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012173267 estimated relative force accuracy = 3.6659431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.18045993 -4.3274463 14209.059 14209.008 16382.877 0.0015117352 -0.037934784 0.010512563 -99.793282 14023.251 14023.201 16168.643 0.0014919666 -0.037438721 0.010375093 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0808893 -1.7783061 -2.4565481) to (3.0808893 1.7783061 2.4565481) with tilt (8.4735261e-09 3.4907694e-06 -1.7154904e-08) triclinic box = (-3.0808893 -1.7787524 -2.4565481) to (3.0808893 1.7787524 2.4565481) with tilt (8.4735261e-09 3.4907694e-06 -1.7154904e-08) triclinic box = (-3.0808893 -1.7787524 -2.4571647) to (3.0808893 1.7787524 2.4571647) with tilt (8.4735261e-09 3.4907694e-06 -1.7154904e-08) triclinic box = (-3.0808893 -1.7787524 -2.4571647) to (3.0808893 1.7787524 2.4571647) with tilt (8.475653e-09 3.4907694e-06 -1.7154904e-08) triclinic box = (-3.0808893 -1.7787524 -2.4571647) to (3.0808893 1.7787524 2.4571647) with tilt (8.475653e-09 3.4916456e-06 -1.7154904e-08) triclinic box = (-3.0808893 -1.7787524 -2.4571647) to (3.0808893 1.7787524 2.4571647) with tilt (8.475653e-09 3.4916456e-06 -1.715921e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103586 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001217747 estimated relative force accuracy = 3.6672089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.16935567 -4.3275218 13255.58 13255.563 15043.486 -0.00025384226 -0.047833484 -6.5019793e-05 -99.795025 13082.24 13082.223 14846.766 -0.00025052283 -0.047207978 -6.4169546e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0816625 -1.7787524 -2.4571647) to (3.0816625 1.7787524 2.4571647) with tilt (8.475653e-09 3.4916456e-06 -1.715921e-08) triclinic box = (-3.0816625 -1.7791988 -2.4571647) to (3.0816625 1.7791988 2.4571647) with tilt (8.475653e-09 3.4916456e-06 -1.715921e-08) triclinic box = (-3.0816625 -1.7791988 -2.4577813) to (3.0816625 1.7791988 2.4577813) with tilt (8.475653e-09 3.4916456e-06 -1.715921e-08) triclinic box = (-3.0816625 -1.7791988 -2.4577813) to (3.0816625 1.7791988 2.4577813) with tilt (8.4777799e-09 3.4916456e-06 -1.715921e-08) triclinic box = (-3.0816625 -1.7791988 -2.4577813) to (3.0816625 1.7791988 2.4577813) with tilt (8.4777799e-09 3.4925218e-06 -1.715921e-08) triclinic box = (-3.0816625 -1.7791988 -2.4577813) to (3.0816625 1.7791988 2.4577813) with tilt (8.4777799e-09 3.4925218e-06 -1.7163516e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102406 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218168 estimated relative force accuracy = 3.6684768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.15825114 -4.3275872 12307.391 12307.374 13709.106 -0.0016750183 -0.046663293 0.00097775004 -99.796533 12146.451 12146.434 13529.836 -0.0016531145 -0.046053089 0.00096496426 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0824356 -1.7791988 -2.4577813) to (3.0824356 1.7791988 2.4577813) with tilt (8.4777799e-09 3.4925218e-06 -1.7163516e-08) triclinic box = (-3.0824356 -1.7796452 -2.4577813) to (3.0824356 1.7796452 2.4577813) with tilt (8.4777799e-09 3.4925218e-06 -1.7163516e-08) triclinic box = (-3.0824356 -1.7796452 -2.4583979) to (3.0824356 1.7796452 2.4583979) with tilt (8.4777799e-09 3.4925218e-06 -1.7163516e-08) triclinic box = (-3.0824356 -1.7796452 -2.4583979) to (3.0824356 1.7796452 2.4583979) with tilt (8.4799067e-09 3.4925218e-06 -1.7163516e-08) triclinic box = (-3.0824356 -1.7796452 -2.4583979) to (3.0824356 1.7796452 2.4583979) with tilt (8.4799067e-09 3.493398e-06 -1.7163516e-08) triclinic box = (-3.0824356 -1.7796452 -2.4583979) to (3.0824356 1.7796452 2.4583979) with tilt (8.4799067e-09 3.493398e-06 -1.7167822e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101225 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185897 estimated relative force accuracy = 3.6697468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.14714787 -4.3276503 11364.157 11364.136 12379.251 -0.00098336537 -0.041599684 9.4130742e-05 -99.797988 11215.551 11215.53 12217.371 -0.00097050616 -0.041055696 9.289982e-05 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0832087 -1.7796452 -2.4583979) to (3.0832087 1.7796452 2.4583979) with tilt (8.4799067e-09 3.493398e-06 -1.7167822e-08) triclinic box = (-3.0832087 -1.7800915 -2.4583979) to (3.0832087 1.7800915 2.4583979) with tilt (8.4799067e-09 3.493398e-06 -1.7167822e-08) triclinic box = (-3.0832087 -1.7800915 -2.4590145) to (3.0832087 1.7800915 2.4590145) with tilt (8.4799067e-09 3.493398e-06 -1.7167822e-08) triclinic box = (-3.0832087 -1.7800915 -2.4590145) to (3.0832087 1.7800915 2.4590145) with tilt (8.4820336e-09 3.493398e-06 -1.7167822e-08) triclinic box = (-3.0832087 -1.7800915 -2.4590145) to (3.0832087 1.7800915 2.4590145) with tilt (8.4820336e-09 3.4942742e-06 -1.7167822e-08) triclinic box = (-3.0832087 -1.7800915 -2.4590145) to (3.0832087 1.7800915 2.4590145) with tilt (8.4820336e-09 3.4942742e-06 -1.7172128e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100045 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012190122 estimated relative force accuracy = 3.6710189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.13604458 -4.3277054 10425.851 10425.824 11053.478 -0.0066955227 -0.019419746 -0.0017939814 -99.799259 10289.515 10289.488 10908.934 -0.0066079671 -0.019165799 -0.001770522 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0839818 -1.7800915 -2.4590145) to (3.0839818 1.7800915 2.4590145) with tilt (8.4820336e-09 3.4942742e-06 -1.7172128e-08) triclinic box = (-3.0839818 -1.7805379 -2.4590145) to (3.0839818 1.7805379 2.4590145) with tilt (8.4820336e-09 3.4942742e-06 -1.7172128e-08) triclinic box = (-3.0839818 -1.7805379 -2.4596311) to (3.0839818 1.7805379 2.4596311) with tilt (8.4820336e-09 3.4942742e-06 -1.7172128e-08) triclinic box = (-3.0839818 -1.7805379 -2.4596311) to (3.0839818 1.7805379 2.4596311) with tilt (8.4841605e-09 3.4942742e-06 -1.7172128e-08) triclinic box = (-3.0839818 -1.7805379 -2.4596311) to (3.0839818 1.7805379 2.4596311) with tilt (8.4841605e-09 3.4951504e-06 -1.7172128e-08) triclinic box = (-3.0839818 -1.7805379 -2.4596311) to (3.0839818 1.7805379 2.4596311) with tilt (8.4841605e-09 3.4951504e-06 -1.7176434e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098865 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012194353 estimated relative force accuracy = 3.6722931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.12494197 -4.3277571 9492.0729 9492.0268 9731.8041 0.00045061334 -0.038070186 -0.0014578386 -99.800451 9367.9476 9367.9021 9604.5439 0.00044472079 -0.037572352 -0.0014387749 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.084755 -1.7805379 -2.4596311) to (3.084755 1.7805379 2.4596311) with tilt (8.4841605e-09 3.4951504e-06 -1.7176434e-08) triclinic box = (-3.084755 -1.7809843 -2.4596311) to (3.084755 1.7809843 2.4596311) with tilt (8.4841605e-09 3.4951504e-06 -1.7176434e-08) triclinic box = (-3.084755 -1.7809843 -2.4602477) to (3.084755 1.7809843 2.4602477) with tilt (8.4841605e-09 3.4951504e-06 -1.7176434e-08) triclinic box = (-3.084755 -1.7809843 -2.4602477) to (3.084755 1.7809843 2.4602477) with tilt (8.4862874e-09 3.4951504e-06 -1.7176434e-08) triclinic box = (-3.084755 -1.7809843 -2.4602477) to (3.084755 1.7809843 2.4602477) with tilt (8.4862874e-09 3.4960265e-06 -1.7176434e-08) triclinic box = (-3.084755 -1.7809843 -2.4602477) to (3.084755 1.7809843 2.4602477) with tilt (8.4862874e-09 3.4960265e-06 -1.718074e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097685 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198591 estimated relative force accuracy = 3.6735694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.11384044 -4.3278065 8562.5168 8562.4704 8415.1376 -0.0012943749 -0.022666518 -0.0062230407 -99.801589 8450.547 8450.5013 8305.0951 -0.0012774487 -0.022370114 -0.0061416636 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0855281 -1.7809843 -2.4602477) to (3.0855281 1.7809843 2.4602477) with tilt (8.4862874e-09 3.4960265e-06 -1.718074e-08) triclinic box = (-3.0855281 -1.7814306 -2.4602477) to (3.0855281 1.7814306 2.4602477) with tilt (8.4862874e-09 3.4960265e-06 -1.718074e-08) triclinic box = (-3.0855281 -1.7814306 -2.4608643) to (3.0855281 1.7814306 2.4608643) with tilt (8.4862874e-09 3.4960265e-06 -1.718074e-08) triclinic box = (-3.0855281 -1.7814306 -2.4608643) to (3.0855281 1.7814306 2.4608643) with tilt (8.4884143e-09 3.4960265e-06 -1.718074e-08) triclinic box = (-3.0855281 -1.7814306 -2.4608643) to (3.0855281 1.7814306 2.4608643) with tilt (8.4884143e-09 3.4969027e-06 -1.718074e-08) triclinic box = (-3.0855281 -1.7814306 -2.4608643) to (3.0855281 1.7814306 2.4608643) with tilt (8.4884143e-09 3.4969027e-06 -1.7185046e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096506 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202836 estimated relative force accuracy = 3.6748478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.10273967 -4.3278419 7639.1227 7639.1305 7102.4742 -0.0028522723 -0.02608665 -0.000953729 -99.802406 7539.2279 7539.2357 7009.597 -0.0028149739 -0.025745522 -0.00094125734 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0863012 -1.7814306 -2.4608643) to (3.0863012 1.7814306 2.4608643) with tilt (8.4884143e-09 3.4969027e-06 -1.7185046e-08) triclinic box = (-3.0863012 -1.781877 -2.4608643) to (3.0863012 1.781877 2.4608643) with tilt (8.4884143e-09 3.4969027e-06 -1.7185046e-08) triclinic box = (-3.0863012 -1.781877 -2.4614809) to (3.0863012 1.781877 2.4614809) with tilt (8.4884143e-09 3.4969027e-06 -1.7185046e-08) triclinic box = (-3.0863012 -1.781877 -2.4614809) to (3.0863012 1.781877 2.4614809) with tilt (8.4905412e-09 3.4969027e-06 -1.7185046e-08) triclinic box = (-3.0863012 -1.781877 -2.4614809) to (3.0863012 1.781877 2.4614809) with tilt (8.4905412e-09 3.4977789e-06 -1.7185046e-08) triclinic box = (-3.0863012 -1.781877 -2.4614809) to (3.0863012 1.781877 2.4614809) with tilt (8.4905412e-09 3.4977789e-06 -1.7189352e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095326 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207088 estimated relative force accuracy = 3.6761284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.091638193 -4.32788 6719.4538 6719.462 5793.8763 0.00030379562 -0.034537615 0.0039283474 -99.803286 6631.5853 6631.5933 5718.1113 0.00029982297 -0.034085976 0.0038769775 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0870743 -1.781877 -2.4614809) to (3.0870743 1.781877 2.4614809) with tilt (8.4905412e-09 3.4977789e-06 -1.7189352e-08) triclinic box = (-3.0870743 -1.7823233 -2.4614809) to (3.0870743 1.7823233 2.4614809) with tilt (8.4905412e-09 3.4977789e-06 -1.7189352e-08) triclinic box = (-3.0870743 -1.7823233 -2.4620975) to (3.0870743 1.7823233 2.4620975) with tilt (8.4905412e-09 3.4977789e-06 -1.7189352e-08) triclinic box = (-3.0870743 -1.7823233 -2.4620975) to (3.0870743 1.7823233 2.4620975) with tilt (8.4926681e-09 3.4977789e-06 -1.7189352e-08) triclinic box = (-3.0870743 -1.7823233 -2.4620975) to (3.0870743 1.7823233 2.4620975) with tilt (8.4926681e-09 3.4986551e-06 -1.7189352e-08) triclinic box = (-3.0870743 -1.7823233 -2.4620975) to (3.0870743 1.7823233 2.4620975) with tilt (8.4926681e-09 3.4986551e-06 -1.7193658e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094147 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012211347 estimated relative force accuracy = 3.677411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.080538667 -4.3279115 5804.4226 5804.4121 4489.745 0.0037499343 -0.04311858 0.0038329675 -99.80401 5728.5197 5728.5093 4431.0338 0.0037008974 -0.04255473 0.0037828448 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0878474 -1.7823233 -2.4620975) to (3.0878474 1.7823233 2.4620975) with tilt (8.4926681e-09 3.4986551e-06 -1.7193658e-08) triclinic box = (-3.0878474 -1.7827697 -2.4620975) to (3.0878474 1.7827697 2.4620975) with tilt (8.4926681e-09 3.4986551e-06 -1.7193658e-08) triclinic box = (-3.0878474 -1.7827697 -2.4627141) to (3.0878474 1.7827697 2.4627141) with tilt (8.4926681e-09 3.4986551e-06 -1.7193658e-08) triclinic box = (-3.0878474 -1.7827697 -2.4627141) to (3.0878474 1.7827697 2.4627141) with tilt (8.494795e-09 3.4986551e-06 -1.7193658e-08) triclinic box = (-3.0878474 -1.7827697 -2.4627141) to (3.0878474 1.7827697 2.4627141) with tilt (8.494795e-09 3.4995313e-06 -1.7193658e-08) triclinic box = (-3.0878474 -1.7827697 -2.4627141) to (3.0878474 1.7827697 2.4627141) with tilt (8.494795e-09 3.4995313e-06 -1.7197964e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092967 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012215613 estimated relative force accuracy = 3.6786957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.069439579 -4.327931 4894.9496 4894.9219 3190.4734 -0.0011351487 -0.043202603 0.001009703 -99.804461 4830.9397 4830.9123 3148.7524 -0.0011203046 -0.042637654 0.00099649942 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0886206 -1.7827697 -2.4627141) to (3.0886206 1.7827697 2.4627141) with tilt (8.494795e-09 3.4995313e-06 -1.7197964e-08) triclinic box = (-3.0886206 -1.7832161 -2.4627141) to (3.0886206 1.7832161 2.4627141) with tilt (8.494795e-09 3.4995313e-06 -1.7197964e-08) triclinic box = (-3.0886206 -1.7832161 -2.4633307) to (3.0886206 1.7832161 2.4633307) with tilt (8.494795e-09 3.4995313e-06 -1.7197964e-08) triclinic box = (-3.0886206 -1.7832161 -2.4633307) to (3.0886206 1.7832161 2.4633307) with tilt (8.4969219e-09 3.4995313e-06 -1.7197964e-08) triclinic box = (-3.0886206 -1.7832161 -2.4633307) to (3.0886206 1.7832161 2.4633307) with tilt (8.4969219e-09 3.5004075e-06 -1.7197964e-08) triclinic box = (-3.0886206 -1.7832161 -2.4633307) to (3.0886206 1.7832161 2.4633307) with tilt (8.4969219e-09 3.5004075e-06 -1.720227e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091788 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219886 estimated relative force accuracy = 3.6799825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.058339796 -4.3279534 3989.4508 3989.424 1894.8598 -0.00087321228 -0.040275525 -0.0031405353 -99.804977 3937.2818 3937.2553 1870.0813 -0.00086179351 -0.039748852 -0.0030994673 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893937 -1.7832161 -2.4633307) to (3.0893937 1.7832161 2.4633307) with tilt (8.4969219e-09 3.5004075e-06 -1.720227e-08) triclinic box = (-3.0893937 -1.7836624 -2.4633307) to (3.0893937 1.7836624 2.4633307) with tilt (8.4969219e-09 3.5004075e-06 -1.720227e-08) triclinic box = (-3.0893937 -1.7836624 -2.4639473) to (3.0893937 1.7836624 2.4639473) with tilt (8.4969219e-09 3.5004075e-06 -1.720227e-08) triclinic box = (-3.0893937 -1.7836624 -2.4639473) to (3.0893937 1.7836624 2.4639473) with tilt (8.4990487e-09 3.5004075e-06 -1.720227e-08) triclinic box = (-3.0893937 -1.7836624 -2.4639473) to (3.0893937 1.7836624 2.4639473) with tilt (8.4990487e-09 3.5012837e-06 -1.720227e-08) triclinic box = (-3.0893937 -1.7836624 -2.4639473) to (3.0893937 1.7836624 2.4639473) with tilt (8.4990487e-09 3.5012837e-06 -1.7206576e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090609 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012224167 estimated relative force accuracy = 3.6812714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.047241805 -4.3279683 3088.749 3088.7255 603.08928 0.0011170277 -0.04004113 -0.00081348857 -99.805321 3048.3583 3048.3351 595.20285 0.0011024206 -0.039517523 -0.0008028508 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0901668 -1.7836624 -2.4639473) to (3.0901668 1.7836624 2.4639473) with tilt (8.4990487e-09 3.5012837e-06 -1.7206576e-08) triclinic box = (-3.0901668 -1.7841088 -2.4639473) to (3.0901668 1.7841088 2.4639473) with tilt (8.4990487e-09 3.5012837e-06 -1.7206576e-08) triclinic box = (-3.0901668 -1.7841088 -2.4645639) to (3.0901668 1.7841088 2.4645639) with tilt (8.4990487e-09 3.5012837e-06 -1.7206576e-08) triclinic box = (-3.0901668 -1.7841088 -2.4645639) to (3.0901668 1.7841088 2.4645639) with tilt (8.5011756e-09 3.5012837e-06 -1.7206576e-08) triclinic box = (-3.0901668 -1.7841088 -2.4645639) to (3.0901668 1.7841088 2.4645639) with tilt (8.5011756e-09 3.5021599e-06 -1.7206576e-08) triclinic box = (-3.0901668 -1.7841088 -2.4645639) to (3.0901668 1.7841088 2.4645639) with tilt (8.5011756e-09 3.5021599e-06 -1.7210882e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108943 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012228454 estimated relative force accuracy = 3.6825625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.036144298 -4.3279747 2192.7673 2192.7182 -683.28168 -0.0037715114 -0.032125587 -0.0037143819 -99.805469 2164.0931 2164.0446 -674.34658 -0.0037221924 -0.03170549 -0.0036658099 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 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 | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0909399 -1.7841088 -2.4645639) to (3.0909399 1.7841088 2.4645639) with tilt (8.5011756e-09 3.5021599e-06 -1.7210882e-08) triclinic box = (-3.0909399 -1.7845552 -2.4645639) to (3.0909399 1.7845552 2.4645639) with tilt (8.5011756e-09 3.5021599e-06 -1.7210882e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5011756e-09 3.5021599e-06 -1.7210882e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5021599e-06 -1.7210882e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5030361e-06 -1.7210882e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5030361e-06 -1.7215188e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088252 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232748 estimated relative force accuracy = 3.6838556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.025047232 -4.3279788 1301.5565 1301.5674 -1966.2964 -0.0014172806 -0.023227743 0.0012587214 -99.805562 1284.5364 1284.5472 -1940.5837 -0.0013987472 -0.022924 0.0012422615 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.091713 -1.7845552 -2.4651805) to (3.091713 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5030361e-06 -1.7215188e-08) triclinic box = (-3.091713 -1.7850015 -2.4651805) to (3.091713 1.7850015 2.4651805) with tilt (8.5033025e-09 3.5030361e-06 -1.7215188e-08) triclinic box = (-3.091713 -1.7850015 -2.4657971) to (3.091713 1.7850015 2.4657971) with tilt (8.5033025e-09 3.5030361e-06 -1.7215188e-08) triclinic box = (-3.091713 -1.7850015 -2.4657971) to (3.091713 1.7850015 2.4657971) with tilt (8.5054294e-09 3.5030361e-06 -1.7215188e-08) triclinic box = (-3.091713 -1.7850015 -2.4657971) to (3.091713 1.7850015 2.4657971) with tilt (8.5054294e-09 3.5039123e-06 -1.7215188e-08) triclinic box = (-3.091713 -1.7850015 -2.4657971) to (3.091713 1.7850015 2.4657971) with tilt (8.5054294e-09 3.5039123e-06 -1.7219493e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087073 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012237048 estimated relative force accuracy = 3.6851508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.01395012 -4.3279692 418.33896 418.32747 -3242.6195 0.0027472225 -0.035671792 -0.00093201375 -99.805342 412.86845 412.85711 -3200.2167 0.0027112978 -0.035205321 -0.00091982606 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0924862 -1.7850015 -2.4657971) to (3.0924862 1.7850015 2.4657971) with tilt (8.5054294e-09 3.5039123e-06 -1.7219493e-08) triclinic box = (-3.0924862 -1.7854479 -2.4657971) to (3.0924862 1.7854479 2.4657971) with tilt (8.5054294e-09 3.5039123e-06 -1.7219493e-08) triclinic box = (-3.0924862 -1.7854479 -2.4664137) to (3.0924862 1.7854479 2.4664137) with tilt (8.5054294e-09 3.5039123e-06 -1.7219493e-08) triclinic box = (-3.0924862 -1.7854479 -2.4664137) to (3.0924862 1.7854479 2.4664137) with tilt (8.5075563e-09 3.5039123e-06 -1.7219493e-08) triclinic box = (-3.0924862 -1.7854479 -2.4664137) to (3.0924862 1.7854479 2.4664137) with tilt (8.5075563e-09 3.5047885e-06 -1.7219493e-08) triclinic box = (-3.0924862 -1.7854479 -2.4664137) to (3.0924862 1.7854479 2.4664137) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085895 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012241356 estimated relative force accuracy = 3.6864481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.0033050333 -4.3279619 -464.08354 -464.07976 -4516.6762 -0.0039863064 -0.033532246 0.0043668743 -99.805173 -458.01484 -458.01111 -4457.6128 -0.0039341785 -0.033093754 0.0043097698 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0932593 -1.7854479 -2.4664137) to (3.0932593 1.7854479 2.4664137) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0932593 -1.7858942 -2.4664137) to (3.0932593 1.7858942 2.4664137) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0932593 -1.7858942 -2.4670303) to (3.0932593 1.7858942 2.4670303) with tilt (8.5075563e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0932593 -1.7858942 -2.4670303) to (3.0932593 1.7858942 2.4670303) with tilt (8.5096832e-09 3.5047885e-06 -1.7223799e-08) triclinic box = (-3.0932593 -1.7858942 -2.4670303) to (3.0932593 1.7858942 2.4670303) with tilt (8.5096832e-09 3.5056647e-06 -1.7223799e-08) triclinic box = (-3.0932593 -1.7858942 -2.4670303) to (3.0932593 1.7858942 2.4670303) with tilt (8.5096832e-09 3.5056647e-06 -1.7228105e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084717 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012245671 estimated relative force accuracy = 3.6877475e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.0082403196 -4.3279491 -1341.3224 -1341.3587 -5787.0368 0.0016716709 -0.03359429 0.0042675553 -99.804879 -1323.7823 -1323.8181 -5711.3613 0.0016498109 -0.033154986 0.0042117496 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0940324 -1.7858942 -2.4670303) to (3.0940324 1.7858942 2.4670303) with tilt (8.5096832e-09 3.5056647e-06 -1.7228105e-08) triclinic box = (-3.0940324 -1.7863406 -2.4670303) to (3.0940324 1.7863406 2.4670303) with tilt (8.5096832e-09 3.5056647e-06 -1.7228105e-08) triclinic box = (-3.0940324 -1.7863406 -2.4676469) to (3.0940324 1.7863406 2.4676469) with tilt (8.5096832e-09 3.5056647e-06 -1.7228105e-08) triclinic box = (-3.0940324 -1.7863406 -2.4676469) to (3.0940324 1.7863406 2.4676469) with tilt (8.5118101e-09 3.5056647e-06 -1.7228105e-08) triclinic box = (-3.0940324 -1.7863406 -2.4676469) to (3.0940324 1.7863406 2.4676469) with tilt (8.5118101e-09 3.5065409e-06 -1.7228105e-08) triclinic box = (-3.0940324 -1.7863406 -2.4676469) to (3.0940324 1.7863406 2.4676469) with tilt (8.5118101e-09 3.5065409e-06 -1.7232411e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083539 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249993 estimated relative force accuracy = 3.689049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.019335983 -4.3279322 -2214.8025 -2214.8583 -7053.3292 -0.0067353724 -0.050189949 0.001264174 -99.804488 -2185.8401 -2185.8952 -6961.0947 -0.0066472958 -0.049533628 0.0012476428 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0948055 -1.7863406 -2.4676469) to (3.0948055 1.7863406 2.4676469) with tilt (8.5118101e-09 3.5065409e-06 -1.7232411e-08) triclinic box = (-3.0948055 -1.786787 -2.4676469) to (3.0948055 1.786787 2.4676469) with tilt (8.5118101e-09 3.5065409e-06 -1.7232411e-08) triclinic box = (-3.0948055 -1.786787 -2.4682635) to (3.0948055 1.786787 2.4682635) with tilt (8.5118101e-09 3.5065409e-06 -1.7232411e-08) triclinic box = (-3.0948055 -1.786787 -2.4682635) to (3.0948055 1.786787 2.4682635) with tilt (8.513937e-09 3.5065409e-06 -1.7232411e-08) triclinic box = (-3.0948055 -1.786787 -2.4682635) to (3.0948055 1.786787 2.4682635) with tilt (8.513937e-09 3.5074171e-06 -1.7232411e-08) triclinic box = (-3.0948055 -1.786787 -2.4682635) to (3.0948055 1.786787 2.4682635) with tilt (8.513937e-09 3.5074171e-06 -1.7236717e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082361 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012254322 estimated relative force accuracy = 3.6903526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.030430155 -4.3279102 -3083.2932 -3083.3119 -8315.3507 -0.001192441 -0.046472339 0.0022328412 -99.80398 -3042.9738 -3042.9922 -8206.6131 -0.0011768478 -0.045864632 0.0022036429 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0955787 -1.786787 -2.4682635) to (3.0955787 1.786787 2.4682635) with tilt (8.513937e-09 3.5074171e-06 -1.7236717e-08) triclinic box = (-3.0955787 -1.7872333 -2.4682635) to (3.0955787 1.7872333 2.4682635) with tilt (8.513937e-09 3.5074171e-06 -1.7236717e-08) triclinic box = (-3.0955787 -1.7872333 -2.4688801) to (3.0955787 1.7872333 2.4688801) with tilt (8.513937e-09 3.5074171e-06 -1.7236717e-08) triclinic box = (-3.0955787 -1.7872333 -2.4688801) to (3.0955787 1.7872333 2.4688801) with tilt (8.5160639e-09 3.5074171e-06 -1.7236717e-08) triclinic box = (-3.0955787 -1.7872333 -2.4688801) to (3.0955787 1.7872333 2.4688801) with tilt (8.5160639e-09 3.5082933e-06 -1.7236717e-08) triclinic box = (-3.0955787 -1.7872333 -2.4688801) to (3.0955787 1.7872333 2.4688801) with tilt (8.5160639e-09 3.5082933e-06 -1.7241023e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081183 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258658 estimated relative force accuracy = 3.6916583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.04152357 -4.3278834 -3947.3978 -3947.4313 -9573.2351 0.0053989762 -0.03321395 0.0074267971 -99.803363 -3895.7788 -3895.8118 -9448.0485 0.0053283752 -0.03277962 0.0073296789 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0963518 -1.7872333 -2.4688801) to (3.0963518 1.7872333 2.4688801) with tilt (8.5160639e-09 3.5082933e-06 -1.7241023e-08) triclinic box = (-3.0963518 -1.7876797 -2.4688801) to (3.0963518 1.7876797 2.4688801) with tilt (8.5160639e-09 3.5082933e-06 -1.7241023e-08) triclinic box = (-3.0963518 -1.7876797 -2.4694967) to (3.0963518 1.7876797 2.4694967) with tilt (8.5160639e-09 3.5082933e-06 -1.7241023e-08) triclinic box = (-3.0963518 -1.7876797 -2.4694967) to (3.0963518 1.7876797 2.4694967) with tilt (8.5181908e-09 3.5082933e-06 -1.7241023e-08) triclinic box = (-3.0963518 -1.7876797 -2.4694967) to (3.0963518 1.7876797 2.4694967) with tilt (8.5181908e-09 3.5091695e-06 -1.7241023e-08) triclinic box = (-3.0963518 -1.7876797 -2.4694967) to (3.0963518 1.7876797 2.4694967) with tilt (8.5181908e-09 3.5091695e-06 -1.7245329e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080006 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012263 estimated relative force accuracy = 3.6929661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.0526168 -4.3278469 -4806.7896 -4806.8008 -10826.72 -0.0019574476 -0.039481292 -0.00064192332 -99.802521 -4743.9325 -4743.9435 -10685.142 -0.0019318506 -0.038965005 -0.00063352906 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0971249 -1.7876797 -2.4694967) to (3.0971249 1.7876797 2.4694967) with tilt (8.5181908e-09 3.5091695e-06 -1.7245329e-08) triclinic box = (-3.0971249 -1.7881261 -2.4694967) to (3.0971249 1.7881261 2.4694967) with tilt (8.5181908e-09 3.5091695e-06 -1.7245329e-08) triclinic box = (-3.0971249 -1.7881261 -2.4701133) to (3.0971249 1.7881261 2.4701133) with tilt (8.5181908e-09 3.5091695e-06 -1.7245329e-08) triclinic box = (-3.0971249 -1.7881261 -2.4701133) to (3.0971249 1.7881261 2.4701133) with tilt (8.5203176e-09 3.5091695e-06 -1.7245329e-08) triclinic box = (-3.0971249 -1.7881261 -2.4701133) to (3.0971249 1.7881261 2.4701133) with tilt (8.5203176e-09 3.5100457e-06 -1.7245329e-08) triclinic box = (-3.0971249 -1.7881261 -2.4701133) to (3.0971249 1.7881261 2.4701133) with tilt (8.5203176e-09 3.5100457e-06 -1.7249635e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078828 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001226735 estimated relative force accuracy = 3.694276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.063709227 -4.3278141 -5662.3322 -5662.3624 -12077.197 -0.0040354091 -0.024631071 0.0014128547 -99.801765 -5588.2874 -5588.3172 -11919.266 -0.0039826391 -0.024308977 0.0013943792 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.097898 -1.7881261 -2.4701133) to (3.097898 1.7881261 2.4701133) with tilt (8.5203176e-09 3.5100457e-06 -1.7249635e-08) triclinic box = (-3.097898 -1.7885724 -2.4701133) to (3.097898 1.7885724 2.4701133) with tilt (8.5203176e-09 3.5100457e-06 -1.7249635e-08) triclinic box = (-3.097898 -1.7885724 -2.4707299) to (3.097898 1.7885724 2.4707299) with tilt (8.5203176e-09 3.5100457e-06 -1.7249635e-08) triclinic box = (-3.097898 -1.7885724 -2.4707299) to (3.097898 1.7885724 2.4707299) with tilt (8.5224445e-09 3.5100457e-06 -1.7249635e-08) triclinic box = (-3.097898 -1.7885724 -2.4707299) to (3.097898 1.7885724 2.4707299) with tilt (8.5224445e-09 3.5109219e-06 -1.7249635e-08) triclinic box = (-3.097898 -1.7885724 -2.4707299) to (3.097898 1.7885724 2.4707299) with tilt (8.5224445e-09 3.5109219e-06 -1.7253941e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077651 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271706 estimated relative force accuracy = 3.695588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.074801134 -4.3277717 -6513.2319 -6513.2213 -13322.54 0.0023256821 -0.012043789 -0.0040010506 -99.800787 -6428.0601 -6428.0496 -13148.325 0.0022952697 -0.011886295 -0.0039487299 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0986711 -1.7885724 -2.4707299) to (3.0986711 1.7885724 2.4707299) with tilt (8.5224445e-09 3.5109219e-06 -1.7253941e-08) triclinic box = (-3.0986711 -1.7890188 -2.4707299) to (3.0986711 1.7890188 2.4707299) with tilt (8.5224445e-09 3.5109219e-06 -1.7253941e-08) triclinic box = (-3.0986711 -1.7890188 -2.4713465) to (3.0986711 1.7890188 2.4713465) with tilt (8.5224445e-09 3.5109219e-06 -1.7253941e-08) triclinic box = (-3.0986711 -1.7890188 -2.4713465) to (3.0986711 1.7890188 2.4713465) with tilt (8.5245714e-09 3.5109219e-06 -1.7253941e-08) triclinic box = (-3.0986711 -1.7890188 -2.4713465) to (3.0986711 1.7890188 2.4713465) with tilt (8.5245714e-09 3.5117981e-06 -1.7253941e-08) triclinic box = (-3.0986711 -1.7890188 -2.4713465) to (3.0986711 1.7890188 2.4713465) with tilt (8.5245714e-09 3.5117981e-06 -1.7258247e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076474 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227607 estimated relative force accuracy = 3.696902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.085891204 -4.3277206 -7359.2384 -7359.2714 -14564.139 -0.0015203138 -0.043751105 0.0014405869 -99.799608 -7263.0036 -7263.0361 -14373.688 -0.0015004331 -0.043178983 0.0014217487 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0994443 -1.7890188 -2.4713465) to (3.0994443 1.7890188 2.4713465) with tilt (8.5245714e-09 3.5117981e-06 -1.7258247e-08) triclinic box = (-3.0994443 -1.7894651 -2.4713465) to (3.0994443 1.7894651 2.4713465) with tilt (8.5245714e-09 3.5117981e-06 -1.7258247e-08) triclinic box = (-3.0994443 -1.7894651 -2.4719631) to (3.0994443 1.7894651 2.4719631) with tilt (8.5245714e-09 3.5117981e-06 -1.7258247e-08) triclinic box = (-3.0994443 -1.7894651 -2.4719631) to (3.0994443 1.7894651 2.4719631) with tilt (8.5266983e-09 3.5117981e-06 -1.7258247e-08) triclinic box = (-3.0994443 -1.7894651 -2.4719631) to (3.0994443 1.7894651 2.4719631) with tilt (8.5266983e-09 3.5126743e-06 -1.7258247e-08) triclinic box = (-3.0994443 -1.7894651 -2.4719631) to (3.0994443 1.7894651 2.4719631) with tilt (8.5266983e-09 3.5126743e-06 -1.7262553e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075297 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228044 estimated relative force accuracy = 3.6982182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.096983122 -4.3276711 -8201.5153 -8201.5084 -15802.173 0.0018007246 -0.036476984 -0.0014070658 -99.798468 -8094.2663 -8094.2595 -15595.532 0.001777177 -0.035999984 -0.001388666 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1002174 -1.7894651 -2.4719631) to (3.1002174 1.7894651 2.4719631) with tilt (8.5266983e-09 3.5126743e-06 -1.7262553e-08) triclinic box = (-3.1002174 -1.7899115 -2.4719631) to (3.1002174 1.7899115 2.4719631) with tilt (8.5266983e-09 3.5126743e-06 -1.7262553e-08) triclinic box = (-3.1002174 -1.7899115 -2.4725797) to (3.1002174 1.7899115 2.4725797) with tilt (8.5266983e-09 3.5126743e-06 -1.7262553e-08) triclinic box = (-3.1002174 -1.7899115 -2.4725797) to (3.1002174 1.7899115 2.4725797) with tilt (8.5288252e-09 3.5126743e-06 -1.7262553e-08) triclinic box = (-3.1002174 -1.7899115 -2.4725797) to (3.1002174 1.7899115 2.4725797) with tilt (8.5288252e-09 3.5135505e-06 -1.7262553e-08) triclinic box = (-3.1002174 -1.7899115 -2.4725797) to (3.1002174 1.7899115 2.4725797) with tilt (8.5288252e-09 3.5135505e-06 -1.7266859e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107412 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284818 estimated relative force accuracy = 3.6995364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.10807277 -4.3276143 -9039.3903 -9039.4363 -17035.735 0.00072743813 -0.030945559 -0.0013375386 -99.797158 -8921.1846 -8921.23 -16812.963 0.00071792561 -0.030540892 -0.0013200479 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1009905 -1.7899115 -2.4725797) to (3.1009905 1.7899115 2.4725797) with tilt (8.5288252e-09 3.5135505e-06 -1.7266859e-08) triclinic box = (-3.1009905 -1.7903579 -2.4725797) to (3.1009905 1.7903579 2.4725797) with tilt (8.5288252e-09 3.5135505e-06 -1.7266859e-08) triclinic box = (-3.1009905 -1.7903579 -2.4731963) to (3.1009905 1.7903579 2.4731963) with tilt (8.5288252e-09 3.5135505e-06 -1.7266859e-08) triclinic box = (-3.1009905 -1.7903579 -2.4731963) to (3.1009905 1.7903579 2.4731963) with tilt (8.5309521e-09 3.5135505e-06 -1.7266859e-08) triclinic box = (-3.1009905 -1.7903579 -2.4731963) to (3.1009905 1.7903579 2.4731963) with tilt (8.5309521e-09 3.5144267e-06 -1.7266859e-08) triclinic box = (-3.1009905 -1.7903579 -2.4731963) to (3.1009905 1.7903579 2.4731963) with tilt (8.5309521e-09 3.5144267e-06 -1.7271165e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072943 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012289202 estimated relative force accuracy = 3.7008567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.11916194 -4.3275497 -9872.2273 -9872.2469 -18265.485 -0.0033171653 -0.021675438 -0.0029959642 -99.795668 -9743.1308 -9743.1501 -18026.632 -0.0032737877 -0.021391994 -0.0029567868 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1017636 -1.7903579 -2.4731963) to (3.1017636 1.7903579 2.4731963) with tilt (8.5309521e-09 3.5144267e-06 -1.7271165e-08) triclinic box = (-3.1017636 -1.7908042 -2.4731963) to (3.1017636 1.7908042 2.4731963) with tilt (8.5309521e-09 3.5144267e-06 -1.7271165e-08) triclinic box = (-3.1017636 -1.7908042 -2.473813) to (3.1017636 1.7908042 2.473813) with tilt (8.5309521e-09 3.5144267e-06 -1.7271165e-08) triclinic box = (-3.1017636 -1.7908042 -2.473813) to (3.1017636 1.7908042 2.473813) with tilt (8.533079e-09 3.5144267e-06 -1.7271165e-08) triclinic box = (-3.1017636 -1.7908042 -2.473813) to (3.1017636 1.7908042 2.473813) with tilt (8.533079e-09 3.5153029e-06 -1.7271165e-08) triclinic box = (-3.1017636 -1.7908042 -2.473813) to (3.1017636 1.7908042 2.473813) with tilt (8.533079e-09 3.5153029e-06 -1.7275471e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071767 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293593 estimated relative force accuracy = 3.7021792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.13025131 -4.3274836 -10701.478 -10701.509 -19491.159 0.003725279 -0.019489781 -0.0030323543 -99.794143 -10561.537 -10561.569 -19236.278 0.0036765645 -0.019234918 -0.002992701 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1025367 -1.7908042 -2.473813) to (3.1025367 1.7908042 2.473813) with tilt (8.533079e-09 3.5153029e-06 -1.7275471e-08) triclinic box = (-3.1025367 -1.7912506 -2.473813) to (3.1025367 1.7912506 2.473813) with tilt (8.533079e-09 3.5153029e-06 -1.7275471e-08) triclinic box = (-3.1025367 -1.7912506 -2.4744296) to (3.1025367 1.7912506 2.4744296) with tilt (8.533079e-09 3.5153029e-06 -1.7275471e-08) triclinic box = (-3.1025367 -1.7912506 -2.4744296) to (3.1025367 1.7912506 2.4744296) with tilt (8.5352059e-09 3.5153029e-06 -1.7275471e-08) triclinic box = (-3.1025367 -1.7912506 -2.4744296) to (3.1025367 1.7912506 2.4744296) with tilt (8.5352059e-09 3.5161791e-06 -1.7275471e-08) triclinic box = (-3.1025367 -1.7912506 -2.4744296) to (3.1025367 1.7912506 2.4744296) with tilt (8.5352059e-09 3.5161791e-06 -1.7279777e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070591 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012297992 estimated relative force accuracy = 3.7035037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.14134033 -4.3274103 -11526.054 -11526.045 -20712.91 -0.001351642 -0.029441564 0.0015993901 -99.792452 -11375.331 -11375.322 -20442.053 -0.0013339669 -0.029056564 0.0015784753 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1033099 -1.7912506 -2.4744296) to (3.1033099 1.7912506 2.4744296) with tilt (8.5352059e-09 3.5161791e-06 -1.7279777e-08) triclinic box = (-3.1033099 -1.7916969 -2.4744296) to (3.1033099 1.7916969 2.4744296) with tilt (8.5352059e-09 3.5161791e-06 -1.7279777e-08) triclinic box = (-3.1033099 -1.7916969 -2.4750462) to (3.1033099 1.7916969 2.4750462) with tilt (8.5352059e-09 3.5161791e-06 -1.7279777e-08) triclinic box = (-3.1033099 -1.7916969 -2.4750462) to (3.1033099 1.7916969 2.4750462) with tilt (8.5373328e-09 3.5161791e-06 -1.7279777e-08) triclinic box = (-3.1033099 -1.7916969 -2.4750462) to (3.1033099 1.7916969 2.4750462) with tilt (8.5373328e-09 3.5170553e-06 -1.7279777e-08) triclinic box = (-3.1033099 -1.7916969 -2.4750462) to (3.1033099 1.7916969 2.4750462) with tilt (8.5373328e-09 3.5170553e-06 -1.7284083e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069414 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012302397 estimated relative force accuracy = 3.7048302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.15242657 -4.3273338 -12345.956 -12345.98 -21930.713 -0.0025237652 -0.031961452 0.002324267 -99.790688 -12184.512 -12184.535 -21643.931 -0.0024907626 -0.031543501 0.0022938731 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.104083 -1.7916969 -2.4750462) to (3.104083 1.7916969 2.4750462) with tilt (8.5373328e-09 3.5170553e-06 -1.7284083e-08) triclinic box = (-3.104083 -1.7921433 -2.4750462) to (3.104083 1.7921433 2.4750462) with tilt (8.5373328e-09 3.5170553e-06 -1.7284083e-08) triclinic box = (-3.104083 -1.7921433 -2.4756628) to (3.104083 1.7921433 2.4756628) with tilt (8.5373328e-09 3.5170553e-06 -1.7284083e-08) triclinic box = (-3.104083 -1.7921433 -2.4756628) to (3.104083 1.7921433 2.4756628) with tilt (8.5394596e-09 3.5170553e-06 -1.7284083e-08) triclinic box = (-3.104083 -1.7921433 -2.4756628) to (3.104083 1.7921433 2.4756628) with tilt (8.5394596e-09 3.5179315e-06 -1.7284083e-08) triclinic box = (-3.104083 -1.7921433 -2.4756628) to (3.104083 1.7921433 2.4756628) with tilt (8.5394596e-09 3.5179315e-06 -1.7288389e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068238 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306809 estimated relative force accuracy = 3.7061589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.16351393 -4.3272503 -13161.864 -13161.896 -23144.558 -0.0014030435 -0.03765498 0.00081404758 -99.788764 -12989.749 -12989.781 -22841.902 -0.0013846963 -0.037162575 0.0008034025 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1048561 -1.7921433 -2.4756628) to (3.1048561 1.7921433 2.4756628) with tilt (8.5394596e-09 3.5179315e-06 -1.7288389e-08) triclinic box = (-3.1048561 -1.7925897 -2.4756628) to (3.1048561 1.7925897 2.4756628) with tilt (8.5394596e-09 3.5179315e-06 -1.7288389e-08) triclinic box = (-3.1048561 -1.7925897 -2.4762794) to (3.1048561 1.7925897 2.4762794) with tilt (8.5394596e-09 3.5179315e-06 -1.7288389e-08) triclinic box = (-3.1048561 -1.7925897 -2.4762794) to (3.1048561 1.7925897 2.4762794) with tilt (8.5415865e-09 3.5179315e-06 -1.7288389e-08) triclinic box = (-3.1048561 -1.7925897 -2.4762794) to (3.1048561 1.7925897 2.4762794) with tilt (8.5415865e-09 3.5188077e-06 -1.7288389e-08) triclinic box = (-3.1048561 -1.7925897 -2.4762794) to (3.1048561 1.7925897 2.4762794) with tilt (8.5415865e-09 3.5188077e-06 -1.7292695e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067063 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012311228 estimated relative force accuracy = 3.7074897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.17460096 -4.3271623 -13973.899 -13973.901 -24354.427 0.0024314567 -0.043412093 0.0083643486 -99.786735 -13791.166 -13791.168 -24035.951 0.0023996612 -0.042844405 0.0082549702 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1056292 -1.7925897 -2.4762794) to (3.1056292 1.7925897 2.4762794) with tilt (8.5415865e-09 3.5188077e-06 -1.7292695e-08) triclinic box = (-3.1056292 -1.793036 -2.4762794) to (3.1056292 1.793036 2.4762794) with tilt (8.5415865e-09 3.5188077e-06 -1.7292695e-08) triclinic box = (-3.1056292 -1.793036 -2.476896) to (3.1056292 1.793036 2.476896) with tilt (8.5415865e-09 3.5188077e-06 -1.7292695e-08) triclinic box = (-3.1056292 -1.793036 -2.476896) to (3.1056292 1.793036 2.476896) with tilt (8.5437134e-09 3.5188077e-06 -1.7292695e-08) triclinic box = (-3.1056292 -1.793036 -2.476896) to (3.1056292 1.793036 2.476896) with tilt (8.5437134e-09 3.5196839e-06 -1.7292695e-08) triclinic box = (-3.1056292 -1.793036 -2.476896) to (3.1056292 1.793036 2.476896) with tilt (8.5437134e-09 3.5196839e-06 -1.7297001e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065887 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012315654 estimated relative force accuracy = 3.7088225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.18568739 -4.327074 -14781.773 -14781.812 -25560.536 0.003235437 -0.048136055 -0.00092436076 -99.784697 -14588.476 -14588.514 -25226.288 0.0031931281 -0.047506593 -0.00091227314 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1064024 -1.793036 -2.476896) to (3.1064024 1.793036 2.476896) with tilt (8.5437134e-09 3.5196839e-06 -1.7297001e-08) triclinic box = (-3.1064024 -1.7934824 -2.476896) to (3.1064024 1.7934824 2.476896) with tilt (8.5437134e-09 3.5196839e-06 -1.7297001e-08) triclinic box = (-3.1064024 -1.7934824 -2.4775126) to (3.1064024 1.7934824 2.4775126) with tilt (8.5437134e-09 3.5196839e-06 -1.7297001e-08) triclinic box = (-3.1064024 -1.7934824 -2.4775126) to (3.1064024 1.7934824 2.4775126) with tilt (8.5458403e-09 3.5196839e-06 -1.7297001e-08) triclinic box = (-3.1064024 -1.7934824 -2.4775126) to (3.1064024 1.7934824 2.4775126) with tilt (8.5458403e-09 3.5205601e-06 -1.7297001e-08) triclinic box = (-3.1064024 -1.7934824 -2.4775126) to (3.1064024 1.7934824 2.4775126) with tilt (8.5458403e-09 3.5205601e-06 -1.7301307e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064711 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012320086 estimated relative force accuracy = 3.7101574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.19677227 -4.3269637 -15582.322 -15582.331 -26757.35 0.0011832508 -0.035902303 -0.002136533 -99.782155 -15378.556 -15378.565 -26407.451 0.0011677777 -0.035432819 -0.0021085941 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1071755 -1.7934824 -2.4775126) to (3.1071755 1.7934824 2.4775126) with tilt (8.5458403e-09 3.5205601e-06 -1.7301307e-08) triclinic box = (-3.1071755 -1.7939288 -2.4775126) to (3.1071755 1.7939288 2.4775126) with tilt (8.5458403e-09 3.5205601e-06 -1.7301307e-08) triclinic box = (-3.1071755 -1.7939288 -2.4781292) to (3.1071755 1.7939288 2.4781292) with tilt (8.5458403e-09 3.5205601e-06 -1.7301307e-08) triclinic box = (-3.1071755 -1.7939288 -2.4781292) to (3.1071755 1.7939288 2.4781292) with tilt (8.5479672e-09 3.5205601e-06 -1.7301307e-08) triclinic box = (-3.1071755 -1.7939288 -2.4781292) to (3.1071755 1.7939288 2.4781292) with tilt (8.5479672e-09 3.5214363e-06 -1.7301307e-08) triclinic box = (-3.1071755 -1.7939288 -2.4781292) to (3.1071755 1.7939288 2.4781292) with tilt (8.5479672e-09 3.5214363e-06 -1.7305612e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31063536 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012324526 estimated relative force accuracy = 3.7114944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.20785706 -4.3268621 -16381.723 -16381.749 -27955.904 0.00087765626 -0.029240214 -0.0067261764 -99.779811 -16167.503 -16167.529 -27590.332 0.00086617938 -0.028857847 -0.00663822 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1079486 -1.7939288 -2.4781292) to (3.1079486 1.7939288 2.4781292) with tilt (8.5479672e-09 3.5214363e-06 -1.7305612e-08) triclinic box = (-3.1079486 -1.7943751 -2.4781292) to (3.1079486 1.7943751 2.4781292) with tilt (8.5479672e-09 3.5214363e-06 -1.7305612e-08) triclinic box = (-3.1079486 -1.7943751 -2.4787458) to (3.1079486 1.7943751 2.4787458) with tilt (8.5479672e-09 3.5214363e-06 -1.7305612e-08) triclinic box = (-3.1079486 -1.7943751 -2.4787458) to (3.1079486 1.7943751 2.4787458) with tilt (8.5500941e-09 3.5214363e-06 -1.7305612e-08) triclinic box = (-3.1079486 -1.7943751 -2.4787458) to (3.1079486 1.7943751 2.4787458) with tilt (8.5500941e-09 3.5223125e-06 -1.7305612e-08) triclinic box = (-3.1079486 -1.7943751 -2.4787458) to (3.1079486 1.7943751 2.4787458) with tilt (8.5500941e-09 3.5223125e-06 -1.7309918e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31062361 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012328973 estimated relative force accuracy = 3.7128335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 456 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0.21894236 -4.3267575 -17176.844 -17176.865 -29150.164 0.0012092123 -0.047334006 0.0015778766 -99.777398 -16952.227 -16952.247 -28768.975 0.0011933997 -0.046715032 0.0015572431 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 209.4999716259659408 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-3.0909399 -1.7943751 -2.4787458) to (3.0909399 1.7943751 2.4787458) with tilt (8.5500941e-09 3.5223125e-06 -1.7309918e-08) triclinic box = (-3.0909399 -1.7845552 -2.4787458) to (3.0909399 1.7845552 2.4787458) with tilt (8.5500941e-09 3.5223125e-06 -1.7309918e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5500941e-09 3.5223125e-06 -1.7309918e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5223125e-06 -1.7309918e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5030361e-06 -1.7309918e-08) triclinic box = (-3.0909399 -1.7845552 -2.4651805) to (3.0909399 1.7845552 2.4651805) with tilt (8.5033025e-09 3.5030361e-06 -1.7215188e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088252 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232748 estimated relative force accuracy = 3.6838556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 456 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 456 0 -4.3279788 1301.5565 1301.5674 -1966.2964 -0.00141728 -0.02322774 0.0012587225 -99.805562 1284.5364 1284.5472 -1940.5837 -0.0013987466 -0.022923997 0.0012422625 463 0 -4.3279915 681.63397 681.64898 -779.23435 0.00086706714 -0.036157438 -0.00022861159 -99.805856 672.72043 672.73524 -769.04451 0.00085572874 -0.035684617 -0.00022562209 Loop time of 0.0104819 on 1 procs for 7 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8055622777055 -99.8058557504457 -99.8058557504457 Force two-norm initial, final = 4.2343374 1.9560941 Force max component initial, final = 3.10218 1.2445095 Final line search alpha, max atom move = 1.9617418e-08 2.4414062e-08 Iterations, force evaluations = 7 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022727 | 0.0022727 | 0.0022727 | 0.0 | 21.68 Bond | 6.78e-06 | 6.78e-06 | 6.78e-06 | 0.0 | 0.06 Kspace | 0.0028309 | 0.0028309 | 0.0028309 | 0.0 | 27.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024692 | 0.00024692 | 0.00024692 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.926e-06 | 2.926e-06 | 2.926e-06 | 0.0 | 0.03 Other | | 0.005122 | | | 48.86 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31087963 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012233405 estimated relative force accuracy = 3.6840536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 463 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 463 0.045916257 -4.3279915 681.63443 681.64943 -794.22613 0.00086710304 -0.036410677 -0.00020891696 -99.805856 672.72088 672.73568 -783.84024 0.00085576417 -0.035934544 -0.00020618501 487 0.0029525096 -4.3279967 -79.892211 -79.904204 -4033.6268 -0.0064007299 -0.030573766 -0.0010823312 -99.805975 -78.847482 -78.859318 -3980.8802 -0.0063170293 -0.030173961 -0.0010681778 Loop time of 0.00604715 on 1 procs for 24 steps with 10 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 = -99.8058557461735 -99.8059814899418 -99.8059751787808 Force two-norm initial, final = 2.3992115 0.19184767 Force max component initial, final = 1.058854 0.068086489 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 39.93 Bond | 7.437e-06 | 7.437e-06 | 7.437e-06 | 0.0 | 0.12 Kspace | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 53.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029757 | 0.00029757 | 0.00029757 | 0.0 | 4.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-05 | | | 1.06 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-3.0766734 -1.7852446 -2.4638863) to (3.0766734 1.7852446 2.4638863) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0766734 -1.7763184 -2.4638863) to (3.0766734 1.7763184 2.4638863) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0766734 -1.7763184 -2.4515669) to (3.0766734 1.7763184 2.4515669) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0766734 -1.7763184 -2.4515669) to (3.0766734 1.7763184 2.4515669) with tilt (1.2576885e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0766734 -1.7763184 -2.4515669) to (3.0766734 1.7763184 2.4515669) with tilt (1.2576885e-08 3.4000099e-06 -1.5537713e-08) triclinic box = (-3.0766734 -1.7763184 -2.4515669) to (3.0766734 1.7763184 2.4515669) with tilt (1.2576885e-08 3.4000099e-06 -1.5460024e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111554 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012148858 estimated relative force accuracy = 3.6585926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.22499191 -4.327092 18516.884 18516.82 22345.151 -0.0025530134 -0.044946229 -0.0025430763 -99.785113 18274.744 18274.68 22052.949 -0.0025196283 -0.044358479 -0.0025098212 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0774464 -1.7763184 -2.4515669) to (3.0774464 1.7763184 2.4515669) with tilt (1.2576885e-08 3.4000099e-06 -1.5460024e-08) triclinic box = (-3.0774464 -1.7767647 -2.4515669) to (3.0774464 1.7767647 2.4515669) with tilt (1.2576885e-08 3.4000099e-06 -1.5460024e-08) triclinic box = (-3.0774464 -1.7767647 -2.4521828) to (3.0774464 1.7767647 2.4521828) with tilt (1.2576885e-08 3.4000099e-06 -1.5460024e-08) triclinic box = (-3.0774464 -1.7767647 -2.4521828) to (3.0774464 1.7767647 2.4521828) with tilt (1.2580045e-08 3.4000099e-06 -1.5460024e-08) triclinic box = (-3.0774464 -1.7767647 -2.4521828) to (3.0774464 1.7767647 2.4521828) with tilt (1.2580045e-08 3.4008642e-06 -1.5460024e-08) triclinic box = (-3.0774464 -1.7767647 -2.4521828) to (3.0774464 1.7767647 2.4521828) with tilt (1.2580045e-08 3.4008642e-06 -1.5463909e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110373 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012153019 estimated relative force accuracy = 3.6598456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.21388179 -4.3271873 17540.87 17540.837 20984.334 0.0029330705 -0.039912642 -0.0024676497 -99.78731 17311.493 17311.461 20709.928 0.0028947156 -0.039390715 -0.0024353809 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0782195 -1.7767647 -2.4521828) to (3.0782195 1.7767647 2.4521828) with tilt (1.2580045e-08 3.4008642e-06 -1.5463909e-08) triclinic box = (-3.0782195 -1.777211 -2.4521828) to (3.0782195 1.777211 2.4521828) with tilt (1.2580045e-08 3.4008642e-06 -1.5463909e-08) triclinic box = (-3.0782195 -1.777211 -2.4527988) to (3.0782195 1.777211 2.4527988) with tilt (1.2580045e-08 3.4008642e-06 -1.5463909e-08) triclinic box = (-3.0782195 -1.777211 -2.4527988) to (3.0782195 1.777211 2.4527988) with tilt (1.2583205e-08 3.4008642e-06 -1.5463909e-08) triclinic box = (-3.0782195 -1.777211 -2.4527988) to (3.0782195 1.777211 2.4527988) with tilt (1.2583205e-08 3.4017185e-06 -1.5463909e-08) triclinic box = (-3.0782195 -1.777211 -2.4527988) to (3.0782195 1.777211 2.4527988) with tilt (1.2583205e-08 3.4017185e-06 -1.5467793e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109192 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012157187 estimated relative force accuracy = 3.6611008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.2027734 -4.3272794 16569.892 16569.872 19627.881 -0.0016101604 -0.035821289 -0.003232695 -99.789433 16353.212 16353.193 19371.212 -0.0015891048 -0.035352863 -0.0031904219 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0789925 -1.777211 -2.4527988) to (3.0789925 1.777211 2.4527988) with tilt (1.2583205e-08 3.4017185e-06 -1.5467793e-08) triclinic box = (-3.0789925 -1.7776573 -2.4527988) to (3.0789925 1.7776573 2.4527988) with tilt (1.2583205e-08 3.4017185e-06 -1.5467793e-08) triclinic box = (-3.0789925 -1.7776573 -2.4534148) to (3.0789925 1.7776573 2.4534148) with tilt (1.2583205e-08 3.4017185e-06 -1.5467793e-08) triclinic box = (-3.0789925 -1.7776573 -2.4534148) to (3.0789925 1.7776573 2.4534148) with tilt (1.2586365e-08 3.4017185e-06 -1.5467793e-08) triclinic box = (-3.0789925 -1.7776573 -2.4534148) to (3.0789925 1.7776573 2.4534148) with tilt (1.2586365e-08 3.4025727e-06 -1.5467793e-08) triclinic box = (-3.0789925 -1.7776573 -2.4534148) to (3.0789925 1.7776573 2.4534148) with tilt (1.2586365e-08 3.4025727e-06 -1.5471678e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108011 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012161362 estimated relative force accuracy = 3.6623581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.1916672 -4.3273656 15603.592 15603.58 18276.236 -0.0026605369 -0.041200731 0.0013665486 -99.791422 15399.548 15399.536 18037.243 -0.0026257458 -0.04066196 0.0013486786 Loop time of 3.31e-07 on 1 procs for 0 steps with 10 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 | | 3.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0797655 -1.7776573 -2.4534148) to (3.0797655 1.7776573 2.4534148) with tilt (1.2586365e-08 3.4025727e-06 -1.5471678e-08) triclinic box = (-3.0797655 -1.7781036 -2.4534148) to (3.0797655 1.7781036 2.4534148) with tilt (1.2586365e-08 3.4025727e-06 -1.5471678e-08) triclinic box = (-3.0797655 -1.7781036 -2.4540307) to (3.0797655 1.7781036 2.4540307) with tilt (1.2586365e-08 3.4025727e-06 -1.5471678e-08) triclinic box = (-3.0797655 -1.7781036 -2.4540307) to (3.0797655 1.7781036 2.4540307) with tilt (1.2589525e-08 3.4025727e-06 -1.5471678e-08) triclinic box = (-3.0797655 -1.7781036 -2.4540307) to (3.0797655 1.7781036 2.4540307) with tilt (1.2589525e-08 3.403427e-06 -1.5471678e-08) triclinic box = (-3.0797655 -1.7781036 -2.4540307) to (3.0797655 1.7781036 2.4540307) with tilt (1.2589525e-08 3.403427e-06 -1.5475562e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106831 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012165544 estimated relative force accuracy = 3.6636174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.1805593 -4.327445 14642.353 14642.309 16928.766 -0.0037162366 -0.039681715 0.0003726393 -99.793253 14450.879 14450.836 16707.393 -0.0036676404 -0.039162808 0.0003677664 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0805386 -1.7781036 -2.4540307) to (3.0805386 1.7781036 2.4540307) with tilt (1.2589525e-08 3.403427e-06 -1.5475562e-08) triclinic box = (-3.0805386 -1.7785499 -2.4540307) to (3.0805386 1.7785499 2.4540307) with tilt (1.2589525e-08 3.403427e-06 -1.5475562e-08) triclinic box = (-3.0805386 -1.7785499 -2.4546467) to (3.0805386 1.7785499 2.4546467) with tilt (1.2589525e-08 3.403427e-06 -1.5475562e-08) triclinic box = (-3.0805386 -1.7785499 -2.4546467) to (3.0805386 1.7785499 2.4546467) with tilt (1.2592685e-08 3.403427e-06 -1.5475562e-08) triclinic box = (-3.0805386 -1.7785499 -2.4546467) to (3.0805386 1.7785499 2.4546467) with tilt (1.2592685e-08 3.4042813e-06 -1.5475562e-08) triclinic box = (-3.0805386 -1.7785499 -2.4546467) to (3.0805386 1.7785499 2.4546467) with tilt (1.2592685e-08 3.4042813e-06 -1.5479446e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110565 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012169733 estimated relative force accuracy = 3.6648789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.16945291 -4.3275219 13686.316 13686.266 15585.471 -0.0023912396 -0.054337694 -0.0050786213 -99.795027 13507.344 13507.294 15381.664 -0.00235997 -0.053627134 -0.0050122095 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0813116 -1.7785499 -2.4546467) to (3.0813116 1.7785499 2.4546467) with tilt (1.2592685e-08 3.4042813e-06 -1.5479446e-08) triclinic box = (-3.0813116 -1.7789962 -2.4546467) to (3.0813116 1.7789962 2.4546467) with tilt (1.2592685e-08 3.4042813e-06 -1.5479446e-08) triclinic box = (-3.0813116 -1.7789962 -2.4552627) to (3.0813116 1.7789962 2.4552627) with tilt (1.2592685e-08 3.4042813e-06 -1.5479446e-08) triclinic box = (-3.0813116 -1.7789962 -2.4552627) to (3.0813116 1.7789962 2.4552627) with tilt (1.2595845e-08 3.4042813e-06 -1.5479446e-08) triclinic box = (-3.0813116 -1.7789962 -2.4552627) to (3.0813116 1.7789962 2.4552627) with tilt (1.2595845e-08 3.4051356e-06 -1.5479446e-08) triclinic box = (-3.0813116 -1.7789962 -2.4552627) to (3.0813116 1.7789962 2.4552627) with tilt (1.2595845e-08 3.4051356e-06 -1.5483331e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110447 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012173929 estimated relative force accuracy = 3.6661425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.15834753 -4.32759 12734.695 12734.661 14247.432 -0.002865185 -0.041848882 -4.6525935e-05 -99.796598 12568.167 12568.133 14061.122 -0.0028277178 -0.041301635 -4.5917528e-05 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0820846 -1.7789962 -2.4552627) to (3.0820846 1.7789962 2.4552627) with tilt (1.2595845e-08 3.4051356e-06 -1.5483331e-08) triclinic box = (-3.0820846 -1.7794426 -2.4552627) to (3.0820846 1.7794426 2.4552627) with tilt (1.2595845e-08 3.4051356e-06 -1.5483331e-08) triclinic box = (-3.0820846 -1.7794426 -2.4558787) to (3.0820846 1.7794426 2.4558787) with tilt (1.2595845e-08 3.4051356e-06 -1.5483331e-08) triclinic box = (-3.0820846 -1.7794426 -2.4558787) to (3.0820846 1.7794426 2.4558787) with tilt (1.2599005e-08 3.4051356e-06 -1.5483331e-08) triclinic box = (-3.0820846 -1.7794426 -2.4558787) to (3.0820846 1.7794426 2.4558787) with tilt (1.2599005e-08 3.4059898e-06 -1.5483331e-08) triclinic box = (-3.0820846 -1.7794426 -2.4558787) to (3.0820846 1.7794426 2.4558787) with tilt (1.2599005e-08 3.4059898e-06 -1.5487215e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110329 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012178132 estimated relative force accuracy = 3.6674082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.14724296 -4.327656 11788.008 11788.003 12912.981 -0.0030537652 -0.034079908 0.0044790732 -99.79812 11633.86 11633.854 12744.122 -0.0030138319 -0.033634254 0.0044205016 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0828577 -1.7794426 -2.4558787) to (3.0828577 1.7794426 2.4558787) with tilt (1.2599005e-08 3.4059898e-06 -1.5487215e-08) triclinic box = (-3.0828577 -1.7798889 -2.4558787) to (3.0828577 1.7798889 2.4558787) with tilt (1.2599005e-08 3.4059898e-06 -1.5487215e-08) triclinic box = (-3.0828577 -1.7798889 -2.4564946) to (3.0828577 1.7798889 2.4564946) with tilt (1.2599005e-08 3.4059898e-06 -1.5487215e-08) triclinic box = (-3.0828577 -1.7798889 -2.4564946) to (3.0828577 1.7798889 2.4564946) with tilt (1.2602165e-08 3.4059898e-06 -1.5487215e-08) triclinic box = (-3.0828577 -1.7798889 -2.4564946) to (3.0828577 1.7798889 2.4564946) with tilt (1.2602165e-08 3.4068441e-06 -1.5487215e-08) triclinic box = (-3.0828577 -1.7798889 -2.4564946) to (3.0828577 1.7798889 2.4564946) with tilt (1.2602165e-08 3.4068441e-06 -1.54911e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110211 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012182342 estimated relative force accuracy = 3.668676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.1361386 -4.3277171 10846.251 10846.24 11583.071 -0.0024799919 -0.031186825 -0.0078180946 -99.799527 10704.417 10704.406 11431.603 -0.0024475617 -0.030779003 -0.0077158595 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0836307 -1.7798889 -2.4564946) to (3.0836307 1.7798889 2.4564946) with tilt (1.2602165e-08 3.4068441e-06 -1.54911e-08) triclinic box = (-3.0836307 -1.7803352 -2.4564946) to (3.0836307 1.7803352 2.4564946) with tilt (1.2602165e-08 3.4068441e-06 -1.54911e-08) triclinic box = (-3.0836307 -1.7803352 -2.4571106) to (3.0836307 1.7803352 2.4571106) with tilt (1.2602165e-08 3.4068441e-06 -1.54911e-08) triclinic box = (-3.0836307 -1.7803352 -2.4571106) to (3.0836307 1.7803352 2.4571106) with tilt (1.2605325e-08 3.4068441e-06 -1.54911e-08) triclinic box = (-3.0836307 -1.7803352 -2.4571106) to (3.0836307 1.7803352 2.4571106) with tilt (1.2605325e-08 3.4076984e-06 -1.54911e-08) triclinic box = (-3.0836307 -1.7803352 -2.4571106) to (3.0836307 1.7803352 2.4571106) with tilt (1.2605325e-08 3.4076984e-06 -1.5494984e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110093 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012186559 estimated relative force accuracy = 3.6699459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.1250333 -4.3277643 9910.1003 9910.0685 10258.391 -0.0075496443 -0.042464709 -3.2789533e-05 -99.800616 9780.5086 9780.4772 10124.244 -0.0074509196 -0.04190941 -3.2360753e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0844037 -1.7803352 -2.4571106) to (3.0844037 1.7803352 2.4571106) with tilt (1.2605325e-08 3.4076984e-06 -1.5494984e-08) triclinic box = (-3.0844037 -1.7807815 -2.4571106) to (3.0844037 1.7807815 2.4571106) with tilt (1.2605325e-08 3.4076984e-06 -1.5494984e-08) triclinic box = (-3.0844037 -1.7807815 -2.4577266) to (3.0844037 1.7807815 2.4577266) with tilt (1.2605325e-08 3.4076984e-06 -1.5494984e-08) triclinic box = (-3.0844037 -1.7807815 -2.4577266) to (3.0844037 1.7807815 2.4577266) with tilt (1.2608485e-08 3.4076984e-06 -1.5494984e-08) triclinic box = (-3.0844037 -1.7807815 -2.4577266) to (3.0844037 1.7807815 2.4577266) with tilt (1.2608485e-08 3.4085527e-06 -1.5494984e-08) triclinic box = (-3.0844037 -1.7807815 -2.4577266) to (3.0844037 1.7807815 2.4577266) with tilt (1.2608485e-08 3.4085527e-06 -1.5498869e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099751 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012190782 estimated relative force accuracy = 3.6712179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.11393139 -4.3278174 8977.3874 8977.3677 8937.1134 -0.0025670507 -0.050762894 -0.0018816271 -99.801842 8859.9925 8859.9731 8820.2451 -0.002533482 -0.050099081 -0.0018570215 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0851768 -1.7807815 -2.4577266) to (3.0851768 1.7807815 2.4577266) with tilt (1.2608485e-08 3.4085527e-06 -1.5498869e-08) triclinic box = (-3.0851768 -1.7812278 -2.4577266) to (3.0851768 1.7812278 2.4577266) with tilt (1.2608485e-08 3.4085527e-06 -1.5498869e-08) triclinic box = (-3.0851768 -1.7812278 -2.4583425) to (3.0851768 1.7812278 2.4583425) with tilt (1.2608485e-08 3.4085527e-06 -1.5498869e-08) triclinic box = (-3.0851768 -1.7812278 -2.4583425) to (3.0851768 1.7812278 2.4583425) with tilt (1.2611645e-08 3.4085527e-06 -1.5498869e-08) triclinic box = (-3.0851768 -1.7812278 -2.4583425) to (3.0851768 1.7812278 2.4583425) with tilt (1.2611645e-08 3.4094069e-06 -1.5498869e-08) triclinic box = (-3.0851768 -1.7812278 -2.4583425) to (3.0851768 1.7812278 2.4583425) with tilt (1.2611645e-08 3.4094069e-06 -1.5502753e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098571 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012195013 estimated relative force accuracy = 3.672492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.10282772 -4.3278595 8050.3797 8050.3643 7620.294 -0.0062038001 -0.035012329 -0.001625302 -99.802811 7945.1071 7945.0918 7520.6455 -0.0061226747 -0.034554482 -0.0016040484 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0859498 -1.7812278 -2.4583425) to (3.0859498 1.7812278 2.4583425) with tilt (1.2611645e-08 3.4094069e-06 -1.5502753e-08) triclinic box = (-3.0859498 -1.7816741 -2.4583425) to (3.0859498 1.7816741 2.4583425) with tilt (1.2611645e-08 3.4094069e-06 -1.5502753e-08) triclinic box = (-3.0859498 -1.7816741 -2.4589585) to (3.0859498 1.7816741 2.4589585) with tilt (1.2611645e-08 3.4094069e-06 -1.5502753e-08) triclinic box = (-3.0859498 -1.7816741 -2.4589585) to (3.0859498 1.7816741 2.4589585) with tilt (1.2614805e-08 3.4094069e-06 -1.5502753e-08) triclinic box = (-3.0859498 -1.7816741 -2.4589585) to (3.0859498 1.7816741 2.4589585) with tilt (1.2614805e-08 3.4102612e-06 -1.5502753e-08) triclinic box = (-3.0859498 -1.7816741 -2.4589585) to (3.0859498 1.7816741 2.4589585) with tilt (1.2614805e-08 3.4102612e-06 -1.5506637e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097392 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012199251 estimated relative force accuracy = 3.6737682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.091725575 -4.327893 7128.2925 7128.2634 6308.4183 -0.0028252471 -0.029623192 -0.00061619479 -99.803584 7035.0777 7035.049 6225.9248 -0.0027883021 -0.029235818 -0.00060813697 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0867228 -1.7816741 -2.4589585) to (3.0867228 1.7816741 2.4589585) with tilt (1.2614805e-08 3.4102612e-06 -1.5506637e-08) triclinic box = (-3.0867228 -1.7821204 -2.4589585) to (3.0867228 1.7821204 2.4589585) with tilt (1.2614805e-08 3.4102612e-06 -1.5506637e-08) triclinic box = (-3.0867228 -1.7821204 -2.4595745) to (3.0867228 1.7821204 2.4595745) with tilt (1.2614805e-08 3.4102612e-06 -1.5506637e-08) triclinic box = (-3.0867228 -1.7821204 -2.4595745) to (3.0867228 1.7821204 2.4595745) with tilt (1.2617965e-08 3.4102612e-06 -1.5506637e-08) triclinic box = (-3.0867228 -1.7821204 -2.4595745) to (3.0867228 1.7821204 2.4595745) with tilt (1.2617965e-08 3.4111155e-06 -1.5506637e-08) triclinic box = (-3.0867228 -1.7821204 -2.4595745) to (3.0867228 1.7821204 2.4595745) with tilt (1.2617965e-08 3.4111155e-06 -1.5510522e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096213 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012203496 estimated relative force accuracy = 3.6750466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.080624086 -4.3279305 6209.7865 6209.7814 5000.2985 -0.0042831765 -0.03922807 -0.0015212003 -99.804448 6128.5827 6128.5777 4934.911 -0.0042271665 -0.038715095 -0.001501308 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0874959 -1.7821204 -2.4595745) to (3.0874959 1.7821204 2.4595745) with tilt (1.2617965e-08 3.4111155e-06 -1.5510522e-08) triclinic box = (-3.0874959 -1.7825667 -2.4595745) to (3.0874959 1.7825667 2.4595745) with tilt (1.2617965e-08 3.4111155e-06 -1.5510522e-08) triclinic box = (-3.0874959 -1.7825667 -2.4601905) to (3.0874959 1.7825667 2.4601905) with tilt (1.2617965e-08 3.4111155e-06 -1.5510522e-08) triclinic box = (-3.0874959 -1.7825667 -2.4601905) to (3.0874959 1.7825667 2.4601905) with tilt (1.2621125e-08 3.4111155e-06 -1.5510522e-08) triclinic box = (-3.0874959 -1.7825667 -2.4601905) to (3.0874959 1.7825667 2.4601905) with tilt (1.2621125e-08 3.4119698e-06 -1.5510522e-08) triclinic box = (-3.0874959 -1.7825667 -2.4601905) to (3.0874959 1.7825667 2.4601905) with tilt (1.2621125e-08 3.4119698e-06 -1.5514406e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095034 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207748 estimated relative force accuracy = 3.676327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.069523794 -4.3279552 5297.066 5297.0512 3696.4636 -0.0042275694 -0.027360854 -0.0022205868 -99.80502 5227.7977 5227.7831 3648.1259 -0.0041722866 -0.027003063 -0.0021915488 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0882689 -1.7825667 -2.4601905) to (3.0882689 1.7825667 2.4601905) with tilt (1.2621125e-08 3.4119698e-06 -1.5514406e-08) triclinic box = (-3.0882689 -1.783013 -2.4601905) to (3.0882689 1.783013 2.4601905) with tilt (1.2621125e-08 3.4119698e-06 -1.5514406e-08) triclinic box = (-3.0882689 -1.783013 -2.4608064) to (3.0882689 1.783013 2.4608064) with tilt (1.2621125e-08 3.4119698e-06 -1.5514406e-08) triclinic box = (-3.0882689 -1.783013 -2.4608064) to (3.0882689 1.783013 2.4608064) with tilt (1.2624285e-08 3.4119698e-06 -1.5514406e-08) triclinic box = (-3.0882689 -1.783013 -2.4608064) to (3.0882689 1.783013 2.4608064) with tilt (1.2624285e-08 3.412824e-06 -1.5514406e-08) triclinic box = (-3.0882689 -1.783013 -2.4608064) to (3.0882689 1.783013 2.4608064) with tilt (1.2624285e-08 3.412824e-06 -1.5518291e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093855 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012212007 estimated relative force accuracy = 3.6776095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.058422659 -4.3279753 4388.8931 4388.8509 2396.9854 -0.0081260465 -0.039020748 0.0031154405 -99.805482 4331.5008 4331.4591 2365.6407 -0.0080197843 -0.038510484 0.0030747007 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0890419 -1.783013 -2.4608064) to (3.0890419 1.783013 2.4608064) with tilt (1.2624285e-08 3.412824e-06 -1.5518291e-08) triclinic box = (-3.0890419 -1.7834594 -2.4608064) to (3.0890419 1.7834594 2.4608064) with tilt (1.2624285e-08 3.412824e-06 -1.5518291e-08) triclinic box = (-3.0890419 -1.7834594 -2.4614224) to (3.0890419 1.7834594 2.4614224) with tilt (1.2624285e-08 3.412824e-06 -1.5518291e-08) triclinic box = (-3.0890419 -1.7834594 -2.4614224) to (3.0890419 1.7834594 2.4614224) with tilt (1.2627445e-08 3.412824e-06 -1.5518291e-08) triclinic box = (-3.0890419 -1.7834594 -2.4614224) to (3.0890419 1.7834594 2.4614224) with tilt (1.2627445e-08 3.4136783e-06 -1.5518291e-08) triclinic box = (-3.0890419 -1.7834594 -2.4614224) to (3.0890419 1.7834594 2.4614224) with tilt (1.2627445e-08 3.4136783e-06 -1.5522175e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092676 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012216272 estimated relative force accuracy = 3.6788941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.047322928 -4.3279931 3484.9259 3484.9133 1102.2504 0.0032389019 -0.042815959 -0.0054496996 -99.805893 3439.3545 3439.342 1087.8365 0.0031965476 -0.042256066 -0.0053784353 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.089815 -1.7834594 -2.4614224) to (3.089815 1.7834594 2.4614224) with tilt (1.2627445e-08 3.4136783e-06 -1.5522175e-08) triclinic box = (-3.089815 -1.7839057 -2.4614224) to (3.089815 1.7839057 2.4614224) with tilt (1.2627445e-08 3.4136783e-06 -1.5522175e-08) triclinic box = (-3.089815 -1.7839057 -2.4620384) to (3.089815 1.7839057 2.4620384) with tilt (1.2627445e-08 3.4136783e-06 -1.5522175e-08) triclinic box = (-3.089815 -1.7839057 -2.4620384) to (3.089815 1.7839057 2.4620384) with tilt (1.2630605e-08 3.4136783e-06 -1.5522175e-08) triclinic box = (-3.089815 -1.7839057 -2.4620384) to (3.089815 1.7839057 2.4620384) with tilt (1.2630605e-08 3.4145326e-06 -1.5522175e-08) triclinic box = (-3.089815 -1.7839057 -2.4620384) to (3.089815 1.7839057 2.4620384) with tilt (1.2630605e-08 3.4145326e-06 -1.552606e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091498 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012220545 estimated relative force accuracy = 3.6801808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.03622469 -4.328004 2585.9684 2585.9602 -188.97435 -0.006741171 -0.021919834 -0.00025957091 -99.806145 2552.1524 2552.1443 -186.50318 -0.0066530185 -0.021633194 -0.00025617657 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.090588 -1.7839057 -2.4620384) to (3.090588 1.7839057 2.4620384) with tilt (1.2630605e-08 3.4145326e-06 -1.552606e-08) triclinic box = (-3.090588 -1.784352 -2.4620384) to (3.090588 1.784352 2.4620384) with tilt (1.2630605e-08 3.4145326e-06 -1.552606e-08) triclinic box = (-3.090588 -1.784352 -2.4626543) to (3.090588 1.784352 2.4626543) with tilt (1.2630605e-08 3.4145326e-06 -1.552606e-08) triclinic box = (-3.090588 -1.784352 -2.4626543) to (3.090588 1.784352 2.4626543) with tilt (1.2633765e-08 3.4145326e-06 -1.552606e-08) triclinic box = (-3.090588 -1.784352 -2.4626543) to (3.090588 1.784352 2.4626543) with tilt (1.2633765e-08 3.4153869e-06 -1.552606e-08) triclinic box = (-3.090588 -1.784352 -2.4626543) to (3.090588 1.784352 2.4626543) with tilt (1.2633765e-08 3.4153869e-06 -1.5529944e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090319 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012224825 estimated relative force accuracy = 3.6814696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.025125814 -4.3280102 1691.4848 1691.452 -1475.8289 -0.0036130169 -0.034011676 -0.0026287286 -99.806287 1669.3657 1669.3333 -1456.5299 -0.0035657704 -0.033566915 -0.0025943534 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.091361 -1.784352 -2.4626543) to (3.091361 1.784352 2.4626543) with tilt (1.2633765e-08 3.4153869e-06 -1.5529944e-08) triclinic box = (-3.091361 -1.7847983 -2.4626543) to (3.091361 1.7847983 2.4626543) with tilt (1.2633765e-08 3.4153869e-06 -1.5529944e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2633765e-08 3.4153869e-06 -1.5529944e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4153869e-06 -1.5529944e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4162411e-06 -1.5529944e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4162411e-06 -1.5533828e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089141 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012229111 estimated relative force accuracy = 3.6827605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.014026568 -4.3280088 802.09361 802.07292 -2757.7481 -0.0042701425 -0.042099176 -0.0029361926 -99.806254 791.60484 791.58442 -2721.6857 -0.004214303 -0.041548657 -0.0028977968 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0921341 -1.7847983 -2.4632703) to (3.0921341 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4162411e-06 -1.5533828e-08) triclinic box = (-3.0921341 -1.7852446 -2.4632703) to (3.0921341 1.7852446 2.4632703) with tilt (1.2636925e-08 3.4162411e-06 -1.5533828e-08) triclinic box = (-3.0921341 -1.7852446 -2.4638863) to (3.0921341 1.7852446 2.4638863) with tilt (1.2636925e-08 3.4162411e-06 -1.5533828e-08) triclinic box = (-3.0921341 -1.7852446 -2.4638863) to (3.0921341 1.7852446 2.4638863) with tilt (1.2640085e-08 3.4162411e-06 -1.5533828e-08) triclinic box = (-3.0921341 -1.7852446 -2.4638863) to (3.0921341 1.7852446 2.4638863) with tilt (1.2640085e-08 3.4170954e-06 -1.5533828e-08) triclinic box = (-3.0921341 -1.7852446 -2.4638863) to (3.0921341 1.7852446 2.4638863) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087963 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012233405 estimated relative force accuracy = 3.6840536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.0029525096 -4.3279967 -79.892211 -79.904204 -4033.6268 -0.0064007338 -0.030573764 -0.0010823369 -99.805975 -78.847482 -78.859318 -3980.8802 -0.0063170331 -0.030173959 -0.0010681835 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0929071 -1.7852446 -2.4638863) to (3.0929071 1.7852446 2.4638863) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0929071 -1.7856909 -2.4638863) to (3.0929071 1.7856909 2.4638863) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0929071 -1.7856909 -2.4645023) to (3.0929071 1.7856909 2.4645023) with tilt (1.2640085e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0929071 -1.7856909 -2.4645023) to (3.0929071 1.7856909 2.4645023) with tilt (1.2643245e-08 3.4170954e-06 -1.5537713e-08) triclinic box = (-3.0929071 -1.7856909 -2.4645023) to (3.0929071 1.7856909 2.4645023) with tilt (1.2643245e-08 3.4179497e-06 -1.5537713e-08) triclinic box = (-3.0929071 -1.7856909 -2.4645023) to (3.0929071 1.7856909 2.4645023) with tilt (1.2643245e-08 3.4179497e-06 -1.5541597e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086785 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012237705 estimated relative force accuracy = 3.6853487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.0081670801 -4.327986 -960.12483 -960.17508 -5307.8879 -0.0024457336 -0.041562735 0.0018137814 -99.805729 -947.56954 -947.61913 -5238.4781 -0.0024137514 -0.041019231 0.0017900631 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0936801 -1.7856909 -2.4645023) to (3.0936801 1.7856909 2.4645023) with tilt (1.2643245e-08 3.4179497e-06 -1.5541597e-08) triclinic box = (-3.0936801 -1.7861372 -2.4645023) to (3.0936801 1.7861372 2.4645023) with tilt (1.2643245e-08 3.4179497e-06 -1.5541597e-08) triclinic box = (-3.0936801 -1.7861372 -2.4651182) to (3.0936801 1.7861372 2.4651182) with tilt (1.2643245e-08 3.4179497e-06 -1.5541597e-08) triclinic box = (-3.0936801 -1.7861372 -2.4651182) to (3.0936801 1.7861372 2.4651182) with tilt (1.2646405e-08 3.4179497e-06 -1.5541597e-08) triclinic box = (-3.0936801 -1.7861372 -2.4651182) to (3.0936801 1.7861372 2.4651182) with tilt (1.2646405e-08 3.418804e-06 -1.5541597e-08) triclinic box = (-3.0936801 -1.7861372 -2.4651182) to (3.0936801 1.7861372 2.4651182) with tilt (1.2646405e-08 3.418804e-06 -1.5545482e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085607 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012242013 estimated relative force accuracy = 3.6866459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.019263753 -4.3279692 -1836.0065 -1836.0429 -6577.6323 -0.0009599753 -0.040280625 0.0014654442 -99.805342 -1811.9975 -1812.0335 -6491.6183 -0.00094742196 -0.039753886 0.001446281 Loop time of 4.01e-07 on 1 procs for 0 steps with 10 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 | | 4.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0944532 -1.7861372 -2.4651182) to (3.0944532 1.7861372 2.4651182) with tilt (1.2646405e-08 3.418804e-06 -1.5545482e-08) triclinic box = (-3.0944532 -1.7865835 -2.4651182) to (3.0944532 1.7865835 2.4651182) with tilt (1.2646405e-08 3.418804e-06 -1.5545482e-08) triclinic box = (-3.0944532 -1.7865835 -2.4657342) to (3.0944532 1.7865835 2.4657342) with tilt (1.2646405e-08 3.418804e-06 -1.5545482e-08) triclinic box = (-3.0944532 -1.7865835 -2.4657342) to (3.0944532 1.7865835 2.4657342) with tilt (1.2649565e-08 3.418804e-06 -1.5545482e-08) triclinic box = (-3.0944532 -1.7865835 -2.4657342) to (3.0944532 1.7865835 2.4657342) with tilt (1.2649565e-08 3.4196582e-06 -1.5545482e-08) triclinic box = (-3.0944532 -1.7865835 -2.4657342) to (3.0944532 1.7865835 2.4657342) with tilt (1.2649565e-08 3.4196582e-06 -1.5549366e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108443 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012246327 estimated relative force accuracy = 3.6879451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.030359155 -4.3279516 -2707.9826 -2707.9831 -7843.4123 -0.0084054242 -0.020657597 0.0078239042 -99.804936 -2672.5711 -2672.5715 -7740.8461 -0.0082955087 -0.020387463 0.0077215931 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0952262 -1.7865835 -2.4657342) to (3.0952262 1.7865835 2.4657342) with tilt (1.2649565e-08 3.4196582e-06 -1.5549366e-08) triclinic box = (-3.0952262 -1.7870298 -2.4657342) to (3.0952262 1.7870298 2.4657342) with tilt (1.2649565e-08 3.4196582e-06 -1.5549366e-08) triclinic box = (-3.0952262 -1.7870298 -2.4663502) to (3.0952262 1.7870298 2.4663502) with tilt (1.2649565e-08 3.4196582e-06 -1.5549366e-08) triclinic box = (-3.0952262 -1.7870298 -2.4663502) to (3.0952262 1.7870298 2.4663502) with tilt (1.2652725e-08 3.4196582e-06 -1.5549366e-08) triclinic box = (-3.0952262 -1.7870298 -2.4663502) to (3.0952262 1.7870298 2.4663502) with tilt (1.2652725e-08 3.4205125e-06 -1.5549366e-08) triclinic box = (-3.0952262 -1.7870298 -2.4663502) to (3.0952262 1.7870298 2.4663502) with tilt (1.2652725e-08 3.4205125e-06 -1.5553251e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083252 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012250649 estimated relative force accuracy = 3.6892465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.041453598 -4.3279262 -3575.0332 -3575.0477 -9105.1809 0.002757152 -0.036998936 -0.00081233137 -99.804349 -3528.2834 -3528.2978 -8986.1149 0.0027210974 -0.03651511 -0.00080170873 Loop time of 4.11e-07 on 1 procs for 0 steps with 10 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 | | 4.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0959992 -1.7870298 -2.4663502) to (3.0959992 1.7870298 2.4663502) with tilt (1.2652725e-08 3.4205125e-06 -1.5553251e-08) triclinic box = (-3.0959992 -1.7874762 -2.4663502) to (3.0959992 1.7874762 2.4663502) with tilt (1.2652725e-08 3.4205125e-06 -1.5553251e-08) triclinic box = (-3.0959992 -1.7874762 -2.4669661) to (3.0959992 1.7874762 2.4669661) with tilt (1.2652725e-08 3.4205125e-06 -1.5553251e-08) triclinic box = (-3.0959992 -1.7874762 -2.4669661) to (3.0959992 1.7874762 2.4669661) with tilt (1.2655885e-08 3.4205125e-06 -1.5553251e-08) triclinic box = (-3.0959992 -1.7874762 -2.4669661) to (3.0959992 1.7874762 2.4669661) with tilt (1.2655885e-08 3.4213668e-06 -1.5553251e-08) triclinic box = (-3.0959992 -1.7874762 -2.4669661) to (3.0959992 1.7874762 2.4669661) with tilt (1.2655885e-08 3.4213668e-06 -1.5557135e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082075 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012254977 estimated relative force accuracy = 3.69055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.052548977 -4.3278944 -4437.2504 -4437.2616 -10363.19 -0.0014353952 -0.033321594 -0.0041419341 -99.803616 -4379.2256 -4379.2368 -10227.674 -0.0014166249 -0.032885857 -0.0040877711 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0967723 -1.7874762 -2.4669661) to (3.0967723 1.7874762 2.4669661) with tilt (1.2655885e-08 3.4213668e-06 -1.5557135e-08) triclinic box = (-3.0967723 -1.7879225 -2.4669661) to (3.0967723 1.7879225 2.4669661) with tilt (1.2655885e-08 3.4213668e-06 -1.5557135e-08) triclinic box = (-3.0967723 -1.7879225 -2.4675821) to (3.0967723 1.7879225 2.4675821) with tilt (1.2655885e-08 3.4213668e-06 -1.5557135e-08) triclinic box = (-3.0967723 -1.7879225 -2.4675821) to (3.0967723 1.7879225 2.4675821) with tilt (1.2659046e-08 3.4213668e-06 -1.5557135e-08) triclinic box = (-3.0967723 -1.7879225 -2.4675821) to (3.0967723 1.7879225 2.4675821) with tilt (1.2659046e-08 3.422221e-06 -1.5557135e-08) triclinic box = (-3.0967723 -1.7879225 -2.4675821) to (3.0967723 1.7879225 2.4675821) with tilt (1.2659046e-08 3.422221e-06 -1.5561019e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080898 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012259313 estimated relative force accuracy = 3.6918556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.063642545 -4.3278591 -5295.4524 -5295.4742 -11616.067 -0.0087693585 -0.02798009 -1.0074899e-05 -99.802802 -5226.2052 -5226.2267 -11464.167 -0.0086546839 -0.027614202 -9.9431518e-06 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0975453 -1.7879225 -2.4675821) to (3.0975453 1.7879225 2.4675821) with tilt (1.2659046e-08 3.422221e-06 -1.5561019e-08) triclinic box = (-3.0975453 -1.7883688 -2.4675821) to (3.0975453 1.7883688 2.4675821) with tilt (1.2659046e-08 3.422221e-06 -1.5561019e-08) triclinic box = (-3.0975453 -1.7883688 -2.4681981) to (3.0975453 1.7883688 2.4681981) with tilt (1.2659046e-08 3.422221e-06 -1.5561019e-08) triclinic box = (-3.0975453 -1.7883688 -2.4681981) to (3.0975453 1.7883688 2.4681981) with tilt (1.2662206e-08 3.422221e-06 -1.5561019e-08) triclinic box = (-3.0975453 -1.7883688 -2.4681981) to (3.0975453 1.7883688 2.4681981) with tilt (1.2662206e-08 3.4230753e-06 -1.5561019e-08) triclinic box = (-3.0975453 -1.7883688 -2.4681981) to (3.0975453 1.7883688 2.4681981) with tilt (1.2662206e-08 3.4230753e-06 -1.5564904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079721 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012263655 estimated relative force accuracy = 3.6931632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.074736098 -4.3278211 -6149.5565 -6149.6114 -12865.758 -0.00072714369 -0.042737653 -0.0063271117 -99.801925 -6069.1404 -6069.1946 -12697.516 -0.00071763502 -0.042178784 -0.0062443737 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0983183 -1.7883688 -2.4681981) to (3.0983183 1.7883688 2.4681981) with tilt (1.2662206e-08 3.4230753e-06 -1.5564904e-08) triclinic box = (-3.0983183 -1.7888151 -2.4681981) to (3.0983183 1.7888151 2.4681981) with tilt (1.2662206e-08 3.4230753e-06 -1.5564904e-08) triclinic box = (-3.0983183 -1.7888151 -2.4688141) to (3.0983183 1.7888151 2.4688141) with tilt (1.2662206e-08 3.4230753e-06 -1.5564904e-08) triclinic box = (-3.0983183 -1.7888151 -2.4688141) to (3.0983183 1.7888151 2.4688141) with tilt (1.2665366e-08 3.4230753e-06 -1.5564904e-08) triclinic box = (-3.0983183 -1.7888151 -2.4688141) to (3.0983183 1.7888151 2.4688141) with tilt (1.2665366e-08 3.4239296e-06 -1.5564904e-08) triclinic box = (-3.0983183 -1.7888151 -2.4688141) to (3.0983183 1.7888151 2.4688141) with tilt (1.2665366e-08 3.4239296e-06 -1.5568788e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078544 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012268004 estimated relative force accuracy = 3.694473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.085828215 -4.3277726 -6998.3429 -6998.3717 -14111.177 -0.0020151725 -0.035938759 -0.00022671131 -99.800808 -6906.8275 -6906.8559 -13926.649 -0.0019888206 -0.035468798 -0.00022374666 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0990914 -1.7888151 -2.4688141) to (3.0990914 1.7888151 2.4688141) with tilt (1.2665366e-08 3.4239296e-06 -1.5568788e-08) triclinic box = (-3.0990914 -1.7892614 -2.4688141) to (3.0990914 1.7892614 2.4688141) with tilt (1.2665366e-08 3.4239296e-06 -1.5568788e-08) triclinic box = (-3.0990914 -1.7892614 -2.46943) to (3.0990914 1.7892614 2.46943) with tilt (1.2665366e-08 3.4239296e-06 -1.5568788e-08) triclinic box = (-3.0990914 -1.7892614 -2.46943) to (3.0990914 1.7892614 2.46943) with tilt (1.2668526e-08 3.4239296e-06 -1.5568788e-08) triclinic box = (-3.0990914 -1.7892614 -2.46943) to (3.0990914 1.7892614 2.46943) with tilt (1.2668526e-08 3.4247839e-06 -1.5568788e-08) triclinic box = (-3.0990914 -1.7892614 -2.46943) to (3.0990914 1.7892614 2.46943) with tilt (1.2668526e-08 3.4247839e-06 -1.5572673e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077367 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227236 estimated relative force accuracy = 3.6957848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.096921483 -4.3277232 -7843.0744 -7843.0837 -15352.689 0.0024400886 -0.041410662 -0.0016976098 -99.799669 -7740.5126 -7740.5218 -15151.926 0.0024081802 -0.040869146 -0.0016754106 Loop time of 4.11e-07 on 1 procs for 0 steps with 10 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 | | 4.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0998644 -1.7892614 -2.46943) to (3.0998644 1.7892614 2.46943) with tilt (1.2668526e-08 3.4247839e-06 -1.5572673e-08) triclinic box = (-3.0998644 -1.7897077 -2.46943) to (3.0998644 1.7897077 2.46943) with tilt (1.2668526e-08 3.4247839e-06 -1.5572673e-08) triclinic box = (-3.0998644 -1.7897077 -2.470046) to (3.0998644 1.7897077 2.470046) with tilt (1.2668526e-08 3.4247839e-06 -1.5572673e-08) triclinic box = (-3.0998644 -1.7897077 -2.470046) to (3.0998644 1.7897077 2.470046) with tilt (1.2671686e-08 3.4247839e-06 -1.5572673e-08) triclinic box = (-3.0998644 -1.7897077 -2.470046) to (3.0998644 1.7897077 2.470046) with tilt (1.2671686e-08 3.4256381e-06 -1.5572673e-08) triclinic box = (-3.0998644 -1.7897077 -2.470046) to (3.0998644 1.7897077 2.470046) with tilt (1.2671686e-08 3.4256381e-06 -1.5576557e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076191 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012276723 estimated relative force accuracy = 3.6970987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.10801332 -4.3276704 -8684.3553 -8684.3864 -16589.585 -0.0070117718 -0.032403946 0.0015418073 -99.798451 -8570.7923 -8570.823 -16372.648 -0.0069200807 -0.031980208 0.0015216455 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1006374 -1.7897077 -2.470046) to (3.1006374 1.7897077 2.470046) with tilt (1.2671686e-08 3.4256381e-06 -1.5576557e-08) triclinic box = (-3.1006374 -1.790154 -2.470046) to (3.1006374 1.790154 2.470046) with tilt (1.2671686e-08 3.4256381e-06 -1.5576557e-08) triclinic box = (-3.1006374 -1.790154 -2.470662) to (3.1006374 1.790154 2.470662) with tilt (1.2671686e-08 3.4256381e-06 -1.5576557e-08) triclinic box = (-3.1006374 -1.790154 -2.470662) to (3.1006374 1.790154 2.470662) with tilt (1.2674846e-08 3.4256381e-06 -1.5576557e-08) triclinic box = (-3.1006374 -1.790154 -2.470662) to (3.1006374 1.790154 2.470662) with tilt (1.2674846e-08 3.4264924e-06 -1.5576557e-08) triclinic box = (-3.1006374 -1.790154 -2.470662) to (3.1006374 1.790154 2.470662) with tilt (1.2674846e-08 3.4264924e-06 -1.5580442e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075014 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012281093 estimated relative force accuracy = 3.6984148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.11910274 -4.3276061 -9519.8043 -9519.8104 -17823.24 0.0021127931 -0.024835244 0.011364336 -99.796968 -9395.3164 -9395.3224 -17590.171 0.0020851647 -0.02451048 0.011215728 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1014105 -1.790154 -2.470662) to (3.1014105 1.790154 2.470662) with tilt (1.2674846e-08 3.4264924e-06 -1.5580442e-08) triclinic box = (-3.1014105 -1.7906003 -2.470662) to (3.1014105 1.7906003 2.470662) with tilt (1.2674846e-08 3.4264924e-06 -1.5580442e-08) triclinic box = (-3.1014105 -1.7906003 -2.4712779) to (3.1014105 1.7906003 2.4712779) with tilt (1.2674846e-08 3.4264924e-06 -1.5580442e-08) triclinic box = (-3.1014105 -1.7906003 -2.4712779) to (3.1014105 1.7906003 2.4712779) with tilt (1.2678006e-08 3.4264924e-06 -1.5580442e-08) triclinic box = (-3.1014105 -1.7906003 -2.4712779) to (3.1014105 1.7906003 2.4712779) with tilt (1.2678006e-08 3.4273467e-06 -1.5580442e-08) triclinic box = (-3.1014105 -1.7906003 -2.4712779) to (3.1014105 1.7906003 2.4712779) with tilt (1.2678006e-08 3.4273467e-06 -1.5584326e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073838 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228547 estimated relative force accuracy = 3.6997329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.13019442 -4.3275425 -10351.588 -10351.591 -19052.993 -0.0015146134 -0.020436725 -0.004446858 -99.795502 -10216.223 -10216.226 -18803.842 -0.0014948072 -0.02016948 -0.0043887076 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1021835 -1.7906003 -2.4712779) to (3.1021835 1.7906003 2.4712779) with tilt (1.2678006e-08 3.4273467e-06 -1.5584326e-08) triclinic box = (-3.1021835 -1.7910466 -2.4712779) to (3.1021835 1.7910466 2.4712779) with tilt (1.2678006e-08 3.4273467e-06 -1.5584326e-08) triclinic box = (-3.1021835 -1.7910466 -2.4718939) to (3.1021835 1.7910466 2.4718939) with tilt (1.2678006e-08 3.4273467e-06 -1.5584326e-08) triclinic box = (-3.1021835 -1.7910466 -2.4718939) to (3.1021835 1.7910466 2.4718939) with tilt (1.2681166e-08 3.4273467e-06 -1.5584326e-08) triclinic box = (-3.1021835 -1.7910466 -2.4718939) to (3.1021835 1.7910466 2.4718939) with tilt (1.2681166e-08 3.428201e-06 -1.5584326e-08) triclinic box = (-3.1021835 -1.7910466 -2.4718939) to (3.1021835 1.7910466 2.4718939) with tilt (1.2681166e-08 3.428201e-06 -1.558821e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072662 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012289854 estimated relative force accuracy = 3.701053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.14128395 -4.3274713 -11179.218 -11179.249 -20277.687 -0.0011008035 -0.043319468 -0.0011821051 -99.793859 -11033.03 -11033.061 -20012.521 -0.0010864086 -0.042752991 -0.0011666471 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1029565 -1.7910466 -2.4718939) to (3.1029565 1.7910466 2.4718939) with tilt (1.2681166e-08 3.428201e-06 -1.558821e-08) triclinic box = (-3.1029565 -1.791493 -2.4718939) to (3.1029565 1.791493 2.4718939) with tilt (1.2681166e-08 3.428201e-06 -1.558821e-08) triclinic box = (-3.1029565 -1.791493 -2.4725099) to (3.1029565 1.791493 2.4725099) with tilt (1.2681166e-08 3.428201e-06 -1.558821e-08) triclinic box = (-3.1029565 -1.791493 -2.4725099) to (3.1029565 1.791493 2.4725099) with tilt (1.2684326e-08 3.428201e-06 -1.558821e-08) triclinic box = (-3.1029565 -1.791493 -2.4725099) to (3.1029565 1.791493 2.4725099) with tilt (1.2684326e-08 3.4290552e-06 -1.558821e-08) triclinic box = (-3.1029565 -1.791493 -2.4725099) to (3.1029565 1.791493 2.4725099) with tilt (1.2684326e-08 3.4290552e-06 -1.5592095e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071486 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012294245 estimated relative force accuracy = 3.7023753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.15237318 -4.3273952 -12002.258 -12002.226 -21499.086 -0.0035442356 -0.044577347 0.0014720348 -99.792105 -11845.308 -11845.276 -21217.948 -0.0034978886 -0.043994421 0.0014527854 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1037296 -1.791493 -2.4725099) to (3.1037296 1.791493 2.4725099) with tilt (1.2684326e-08 3.4290552e-06 -1.5592095e-08) triclinic box = (-3.1037296 -1.7919393 -2.4725099) to (3.1037296 1.7919393 2.4725099) with tilt (1.2684326e-08 3.4290552e-06 -1.5592095e-08) triclinic box = (-3.1037296 -1.7919393 -2.4731259) to (3.1037296 1.7919393 2.4731259) with tilt (1.2684326e-08 3.4290552e-06 -1.5592095e-08) triclinic box = (-3.1037296 -1.7919393 -2.4731259) to (3.1037296 1.7919393 2.4731259) with tilt (1.2687486e-08 3.4290552e-06 -1.5592095e-08) triclinic box = (-3.1037296 -1.7919393 -2.4731259) to (3.1037296 1.7919393 2.4731259) with tilt (1.2687486e-08 3.4299095e-06 -1.5592095e-08) triclinic box = (-3.1037296 -1.7919393 -2.4731259) to (3.1037296 1.7919393 2.4731259) with tilt (1.2687486e-08 3.4299095e-06 -1.5595979e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107031 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012298643 estimated relative force accuracy = 3.7036997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.16346126 -4.3273187 -12820.834 -12820.813 -22717.653 0.00014147702 -0.041873015 0.00065614275 -99.79034 -12653.179 -12653.159 -22420.58 0.00013962696 -0.041325453 0.00064756255 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1045026 -1.7919393 -2.4731259) to (3.1045026 1.7919393 2.4731259) with tilt (1.2687486e-08 3.4299095e-06 -1.5595979e-08) triclinic box = (-3.1045026 -1.7923856 -2.4731259) to (3.1045026 1.7923856 2.4731259) with tilt (1.2687486e-08 3.4299095e-06 -1.5595979e-08) triclinic box = (-3.1045026 -1.7923856 -2.4737418) to (3.1045026 1.7923856 2.4737418) with tilt (1.2687486e-08 3.4299095e-06 -1.5595979e-08) triclinic box = (-3.1045026 -1.7923856 -2.4737418) to (3.1045026 1.7923856 2.4737418) with tilt (1.2690646e-08 3.4299095e-06 -1.5595979e-08) triclinic box = (-3.1045026 -1.7923856 -2.4737418) to (3.1045026 1.7923856 2.4737418) with tilt (1.2690646e-08 3.4307638e-06 -1.5595979e-08) triclinic box = (-3.1045026 -1.7923856 -2.4737418) to (3.1045026 1.7923856 2.4737418) with tilt (1.2690646e-08 3.4307638e-06 -1.5599864e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069135 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012303047 estimated relative force accuracy = 3.7050261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.17454915 -4.3272295 -13635.245 -13635.263 -23930.356 -0.0047772937 -0.049404378 -0.0013331572 -99.788284 -13456.94 -13456.958 -23617.425 -0.0047148223 -0.04875833 -0.0013157239 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1052756 -1.7923856 -2.4737418) to (3.1052756 1.7923856 2.4737418) with tilt (1.2690646e-08 3.4307638e-06 -1.5599864e-08) triclinic box = (-3.1052756 -1.7928319 -2.4737418) to (3.1052756 1.7928319 2.4737418) with tilt (1.2690646e-08 3.4307638e-06 -1.5599864e-08) triclinic box = (-3.1052756 -1.7928319 -2.4743578) to (3.1052756 1.7928319 2.4743578) with tilt (1.2690646e-08 3.4307638e-06 -1.5599864e-08) triclinic box = (-3.1052756 -1.7928319 -2.4743578) to (3.1052756 1.7928319 2.4743578) with tilt (1.2693806e-08 3.4307638e-06 -1.5599864e-08) triclinic box = (-3.1052756 -1.7928319 -2.4743578) to (3.1052756 1.7928319 2.4743578) with tilt (1.2693806e-08 3.4316181e-06 -1.5599864e-08) triclinic box = (-3.1052756 -1.7928319 -2.4743578) to (3.1052756 1.7928319 2.4743578) with tilt (1.2693806e-08 3.4316181e-06 -1.5603748e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067959 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012307459 estimated relative force accuracy = 3.7063546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.18563781 -4.3271416 -14445.842 -14445.885 -25139.865 0.0035725112 -0.030025864 -0.011621342 -99.786256 -14256.937 -14256.98 -24811.118 0.0035257944 -0.029633224 -0.011469373 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1060487 -1.7928319 -2.4743578) to (3.1060487 1.7928319 2.4743578) with tilt (1.2693806e-08 3.4316181e-06 -1.5603748e-08) triclinic box = (-3.1060487 -1.7932782 -2.4743578) to (3.1060487 1.7932782 2.4743578) with tilt (1.2693806e-08 3.4316181e-06 -1.5603748e-08) triclinic box = (-3.1060487 -1.7932782 -2.4749738) to (3.1060487 1.7932782 2.4749738) with tilt (1.2693806e-08 3.4316181e-06 -1.5603748e-08) triclinic box = (-3.1060487 -1.7932782 -2.4749738) to (3.1060487 1.7932782 2.4749738) with tilt (1.2696966e-08 3.4316181e-06 -1.5603748e-08) triclinic box = (-3.1060487 -1.7932782 -2.4749738) to (3.1060487 1.7932782 2.4749738) with tilt (1.2696966e-08 3.4324723e-06 -1.5603748e-08) triclinic box = (-3.1060487 -1.7932782 -2.4749738) to (3.1060487 1.7932782 2.4749738) with tilt (1.2696966e-08 3.4324723e-06 -1.5607633e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31066784 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012311877 estimated relative force accuracy = 3.7076852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.19672388 -4.3270481 -15251.962 -15251.998 -26346.379 -0.0027279048 -0.040686734 -0.00032468487 -99.784101 -15052.516 -15052.551 -26001.854 -0.0026922327 -0.040154684 -0.00032043905 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1068217 -1.7932782 -2.4749738) to (3.1068217 1.7932782 2.4749738) with tilt (1.2696966e-08 3.4324723e-06 -1.5607633e-08) triclinic box = (-3.1068217 -1.7937245 -2.4749738) to (3.1068217 1.7937245 2.4749738) with tilt (1.2696966e-08 3.4324723e-06 -1.5607633e-08) triclinic box = (-3.1068217 -1.7937245 -2.4755897) to (3.1068217 1.7937245 2.4755897) with tilt (1.2696966e-08 3.4324723e-06 -1.5607633e-08) triclinic box = (-3.1068217 -1.7937245 -2.4755897) to (3.1068217 1.7937245 2.4755897) with tilt (1.2700126e-08 3.4324723e-06 -1.5607633e-08) triclinic box = (-3.1068217 -1.7937245 -2.4755897) to (3.1068217 1.7937245 2.4755897) with tilt (1.2700126e-08 3.4333266e-06 -1.5607633e-08) triclinic box = (-3.1068217 -1.7937245 -2.4755897) to (3.1068217 1.7937245 2.4755897) with tilt (1.2700126e-08 3.4333266e-06 -1.5611517e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065609 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012316303 estimated relative force accuracy = 3.7090179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.20781051 -4.3269434 -16053.614 -16053.591 -27547.892 -0.00424628 -0.029876126 0.0026463569 -99.781686 -15843.685 -15843.662 -27187.655 -0.0041907525 -0.029485443 0.0026117512 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1075947 -1.7937245 -2.4755897) to (3.1075947 1.7937245 2.4755897) with tilt (1.2700126e-08 3.4333266e-06 -1.5611517e-08) triclinic box = (-3.1075947 -1.7941708 -2.4755897) to (3.1075947 1.7941708 2.4755897) with tilt (1.2700126e-08 3.4333266e-06 -1.5611517e-08) triclinic box = (-3.1075947 -1.7941708 -2.4762057) to (3.1075947 1.7941708 2.4762057) with tilt (1.2700126e-08 3.4333266e-06 -1.5611517e-08) triclinic box = (-3.1075947 -1.7941708 -2.4762057) to (3.1075947 1.7941708 2.4762057) with tilt (1.2703286e-08 3.4333266e-06 -1.5611517e-08) triclinic box = (-3.1075947 -1.7941708 -2.4762057) to (3.1075947 1.7941708 2.4762057) with tilt (1.2703286e-08 3.4341809e-06 -1.5611517e-08) triclinic box = (-3.1075947 -1.7941708 -2.4762057) to (3.1075947 1.7941708 2.4762057) with tilt (1.2703286e-08 3.4341809e-06 -1.5615401e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31064434 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012320735 estimated relative force accuracy = 3.7103527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 487 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.21889624 -4.3268322 -16849.43 -16849.46 -28740.104 0.00081736234 -0.030562841 -0.0016527707 -99.779122 -16629.095 -16629.124 -28364.278 0.00080667391 -0.030163179 -0.0016311578 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 379.49882715470448602 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.091361 -1.7941708 -2.4762057) to (3.091361 1.7941708 2.4762057) with tilt (1.2703286e-08 3.4341809e-06 -1.5615401e-08) triclinic box = (-3.091361 -1.7847983 -2.4762057) to (3.091361 1.7847983 2.4762057) with tilt (1.2703286e-08 3.4341809e-06 -1.5615401e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2703286e-08 3.4341809e-06 -1.5615401e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4341809e-06 -1.5615401e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4162411e-06 -1.5615401e-08) triclinic box = (-3.091361 -1.7847983 -2.4632703) to (3.091361 1.7847983 2.4632703) with tilt (1.2636925e-08 3.4162411e-06 -1.5533828e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089141 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012229111 estimated relative force accuracy = 3.6827605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 487 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0 -4.3280088 802.09361 802.07292 -2757.7481 -0.004270146 -0.042099173 -0.0029361969 -99.806254 791.60484 791.58442 -2721.6857 -0.0042143064 -0.041548653 -0.0028978011 497 0 -4.3280255 536.05025 536.06302 -750.47864 -0.0027527613 -0.020401064 -0.0029357001 -99.80664 529.04046 529.05306 -740.66483 -0.0027167642 -0.020134285 -0.0028973108 Loop time of 0.0139692 on 1 procs for 10 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8062541273092 -99.8066402737747 -99.8066402737747 Force two-norm initial, final = 4.6855146 1.6840716 Force max component initial, final = 4.3362306 1.195718 Final line search alpha, max atom move = 4.0835821e-08 4.8828125e-08 Iterations, force evaluations = 10 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029893 | 0.0029893 | 0.0029893 | 0.0 | 21.40 Bond | 9.047e-06 | 9.047e-06 | 9.047e-06 | 0.0 | 0.06 Kspace | 0.0037066 | 0.0037066 | 0.0037066 | 0.0 | 26.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032695 | 0.00032695 | 0.00032695 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.677e-06 | 3.677e-06 | 3.677e-06 | 0.0 | 0.03 Other | | 0.006934 | | | 49.63 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31089395 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227756 estimated relative force accuracy = 3.6823525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 497 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 497 0.043551519 -4.3280255 536.04986 536.06263 -763.5763 -0.0027526621 -0.020654557 -0.0029065629 -99.80664 529.04007 529.05268 -753.59121 -0.0027166663 -0.020384463 -0.0028685546 520 0.0039411725 -4.3280362 -24.554118 -24.576033 -3662.7668 -0.0019851152 -0.039663602 -0.0033750945 -99.806888 -24.23303 -24.254659 -3614.8697 -0.0019591564 -0.039144932 -0.0033309593 Loop time of 0.0058447 on 1 procs for 23 steps with 10 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 = -99.8066402762312 -99.8068877541087 -99.8068875492235 Force two-norm initial, final = 2.3563159 0.20568135 Force max component initial, final = 1.0043219 0.090885599 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023791 | 0.0023791 | 0.0023791 | 0.0 | 40.71 Bond | 7.142e-06 | 7.142e-06 | 7.142e-06 | 0.0 | 0.12 Kspace | 0.0031157 | 0.0031157 | 0.0031157 | 0.0 | 53.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028028 | 0.00028028 | 0.00028028 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.25e-05 | | | 1.07 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-3.0768822 -1.7853657 -2.4614767) to (3.0768822 1.7853657 2.4614767) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.0768822 -1.7764389 -2.4614767) to (3.0768822 1.7764389 2.4614767) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.0768822 -1.7764389 -2.4491694) to (3.0768822 1.7764389 2.4491694) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.0768822 -1.7764389 -2.4491694) to (3.0768822 1.7764389 2.4491694) with tilt (8.8144222e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.0768822 -1.7764389 -2.4491694) to (3.0768822 1.7764389 2.4491694) with tilt (8.8144222e-09 3.3025882e-06 -1.3773168e-08) triclinic box = (-3.0768822 -1.7764389 -2.4491694) to (3.0768822 1.7764389 2.4491694) with tilt (8.8144222e-09 3.3025882e-06 -1.3704302e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112982 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143409 estimated relative force accuracy = 3.6569516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.22417079 -4.3271035 18609.486 18609.467 22762.785 0.003885755 -0.028638561 0.0048777293 -99.785378 18366.135 18366.116 22465.122 0.003834942 -0.028264063 0.0048139446 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0776553 -1.7764389 -2.4491694) to (3.0776553 1.7764389 2.4491694) with tilt (8.8144222e-09 3.3025882e-06 -1.3704302e-08) triclinic box = (-3.0776553 -1.7768852 -2.4491694) to (3.0776553 1.7768852 2.4491694) with tilt (8.8144222e-09 3.3025882e-06 -1.3704302e-08) triclinic box = (-3.0776553 -1.7768852 -2.4497847) to (3.0776553 1.7768852 2.4497847) with tilt (8.8144222e-09 3.3025882e-06 -1.3704302e-08) triclinic box = (-3.0776553 -1.7768852 -2.4497847) to (3.0776553 1.7768852 2.4497847) with tilt (8.8166369e-09 3.3025882e-06 -1.3704302e-08) triclinic box = (-3.0776553 -1.7768852 -2.4497847) to (3.0776553 1.7768852 2.4497847) with tilt (8.8166369e-09 3.303418e-06 -1.3704302e-08) triclinic box = (-3.0776553 -1.7768852 -2.4497847) to (3.0776553 1.7768852 2.4497847) with tilt (8.8166369e-09 3.303418e-06 -1.3707746e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111801 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001214756 estimated relative force accuracy = 3.6582016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.21306072 -4.3271969 17632.312 17632.28 21400.103 -0.0029886454 -0.035495883 -0.001636804 -99.787532 17401.739 17401.708 21120.259 -0.0029495637 -0.035031713 -0.0016154 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784284 -1.7768852 -2.4497847) to (3.0784284 1.7768852 2.4497847) with tilt (8.8166369e-09 3.303418e-06 -1.3707746e-08) triclinic box = (-3.0784284 -1.7773316 -2.4497847) to (3.0784284 1.7773316 2.4497847) with tilt (8.8166369e-09 3.303418e-06 -1.3707746e-08) triclinic box = (-3.0784284 -1.7773316 -2.4504001) to (3.0784284 1.7773316 2.4504001) with tilt (8.8166369e-09 3.303418e-06 -1.3707746e-08) triclinic box = (-3.0784284 -1.7773316 -2.4504001) to (3.0784284 1.7773316 2.4504001) with tilt (8.8188515e-09 3.303418e-06 -1.3707746e-08) triclinic box = (-3.0784284 -1.7773316 -2.4504001) to (3.0784284 1.7773316 2.4504001) with tilt (8.8188515e-09 3.3042477e-06 -1.3707746e-08) triclinic box = (-3.0784284 -1.7773316 -2.4504001) to (3.0784284 1.7773316 2.4504001) with tilt (8.8188515e-09 3.3042477e-06 -1.3711189e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110621 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151718 estimated relative force accuracy = 3.6594538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.20195134 -4.3272922 16659.161 16659.143 20041.547 -0.001912839 -0.017427369 0.00023440373 -99.789729 16441.313 16441.296 19779.469 -0.0018878253 -0.017199476 0.0002313385 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792014 -1.7773316 -2.4504001) to (3.0792014 1.7773316 2.4504001) with tilt (8.8188515e-09 3.3042477e-06 -1.3711189e-08) triclinic box = (-3.0792014 -1.7777779 -2.4504001) to (3.0792014 1.7777779 2.4504001) with tilt (8.8188515e-09 3.3042477e-06 -1.3711189e-08) triclinic box = (-3.0792014 -1.7777779 -2.4510155) to (3.0792014 1.7777779 2.4510155) with tilt (8.8188515e-09 3.3042477e-06 -1.3711189e-08) triclinic box = (-3.0792014 -1.7777779 -2.4510155) to (3.0792014 1.7777779 2.4510155) with tilt (8.8210662e-09 3.3042477e-06 -1.3711189e-08) triclinic box = (-3.0792014 -1.7777779 -2.4510155) to (3.0792014 1.7777779 2.4510155) with tilt (8.8210662e-09 3.3050775e-06 -1.3711189e-08) triclinic box = (-3.0792014 -1.7777779 -2.4510155) to (3.0792014 1.7777779 2.4510155) with tilt (8.8210662e-09 3.3050775e-06 -1.3714632e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110944 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155883 estimated relative force accuracy = 3.6607081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.19084279 -4.3273794 15691.183 15691.196 18687.149 -0.00069191281 -0.029767334 -0.0057370684 -99.791742 15485.994 15486.006 18442.782 -0.00068286485 -0.029378074 -0.0056620463 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0799745 -1.7777779 -2.4510155) to (3.0799745 1.7777779 2.4510155) with tilt (8.8210662e-09 3.3050775e-06 -1.3714632e-08) triclinic box = (-3.0799745 -1.7782243 -2.4510155) to (3.0799745 1.7782243 2.4510155) with tilt (8.8210662e-09 3.3050775e-06 -1.3714632e-08) triclinic box = (-3.0799745 -1.7782243 -2.4516308) to (3.0799745 1.7782243 2.4516308) with tilt (8.8210662e-09 3.3050775e-06 -1.3714632e-08) triclinic box = (-3.0799745 -1.7782243 -2.4516308) to (3.0799745 1.7782243 2.4516308) with tilt (8.8232809e-09 3.3050775e-06 -1.3714632e-08) triclinic box = (-3.0799745 -1.7782243 -2.4516308) to (3.0799745 1.7782243 2.4516308) with tilt (8.8232809e-09 3.3059073e-06 -1.3714632e-08) triclinic box = (-3.0799745 -1.7782243 -2.4516308) to (3.0799745 1.7782243 2.4516308) with tilt (8.8232809e-09 3.3059073e-06 -1.3718076e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110826 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012160055 estimated relative force accuracy = 3.6619644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.17973525 -4.3274591 14728.341 14728.331 17337.321 -0.0062935403 -0.036424504 -0.0016327354 -99.793579 14535.743 14535.733 17110.606 -0.0062112413 -0.03594819 -0.0016113846 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807476 -1.7782243 -2.4516308) to (3.0807476 1.7782243 2.4516308) with tilt (8.8232809e-09 3.3059073e-06 -1.3718076e-08) triclinic box = (-3.0807476 -1.7786706 -2.4516308) to (3.0807476 1.7786706 2.4516308) with tilt (8.8232809e-09 3.3059073e-06 -1.3718076e-08) triclinic box = (-3.0807476 -1.7786706 -2.4522462) to (3.0807476 1.7786706 2.4522462) with tilt (8.8232809e-09 3.3059073e-06 -1.3718076e-08) triclinic box = (-3.0807476 -1.7786706 -2.4522462) to (3.0807476 1.7786706 2.4522462) with tilt (8.8254956e-09 3.3059073e-06 -1.3718076e-08) triclinic box = (-3.0807476 -1.7786706 -2.4522462) to (3.0807476 1.7786706 2.4522462) with tilt (8.8254956e-09 3.3067371e-06 -1.3718076e-08) triclinic box = (-3.0807476 -1.7786706 -2.4522462) to (3.0807476 1.7786706 2.4522462) with tilt (8.8254956e-09 3.3067371e-06 -1.3721519e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110708 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164234 estimated relative force accuracy = 3.6632229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.16862711 -4.3275364 13770.526 13770.515 15992.49 0.0041675463 -0.0313066 0.0055842429 -99.795361 13590.452 13590.441 15783.361 0.0041130484 -0.030897212 0.0055112193 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815207 -1.7786706 -2.4522462) to (3.0815207 1.7786706 2.4522462) with tilt (8.8254956e-09 3.3067371e-06 -1.3721519e-08) triclinic box = (-3.0815207 -1.7791169 -2.4522462) to (3.0815207 1.7791169 2.4522462) with tilt (8.8254956e-09 3.3067371e-06 -1.3721519e-08) triclinic box = (-3.0815207 -1.7791169 -2.4528616) to (3.0815207 1.7791169 2.4528616) with tilt (8.8254956e-09 3.3067371e-06 -1.3721519e-08) triclinic box = (-3.0815207 -1.7791169 -2.4528616) to (3.0815207 1.7791169 2.4528616) with tilt (8.8277103e-09 3.3067371e-06 -1.3721519e-08) triclinic box = (-3.0815207 -1.7791169 -2.4528616) to (3.0815207 1.7791169 2.4528616) with tilt (8.8277103e-09 3.3075669e-06 -1.3721519e-08) triclinic box = (-3.0815207 -1.7791169 -2.4528616) to (3.0815207 1.7791169 2.4528616) with tilt (8.8277103e-09 3.3075669e-06 -1.3724962e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.311059 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001216842 estimated relative force accuracy = 3.6644835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.15752079 -4.3276076 12817.14 12817.073 14651.653 -0.0011062814 -0.03236135 0.004225872 -99.797003 12649.534 12649.468 14460.058 -0.0010918148 -0.031938169 0.0041706114 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0822938 -1.7791169 -2.4528616) to (3.0822938 1.7791169 2.4528616) with tilt (8.8277103e-09 3.3075669e-06 -1.3724962e-08) triclinic box = (-3.0822938 -1.7795633 -2.4528616) to (3.0822938 1.7795633 2.4528616) with tilt (8.8277103e-09 3.3075669e-06 -1.3724962e-08) triclinic box = (-3.0822938 -1.7795633 -2.4534769) to (3.0822938 1.7795633 2.4534769) with tilt (8.8277103e-09 3.3075669e-06 -1.3724962e-08) triclinic box = (-3.0822938 -1.7795633 -2.4534769) to (3.0822938 1.7795633 2.4534769) with tilt (8.8299249e-09 3.3075669e-06 -1.3724962e-08) triclinic box = (-3.0822938 -1.7795633 -2.4534769) to (3.0822938 1.7795633 2.4534769) with tilt (8.8299249e-09 3.3083967e-06 -1.3724962e-08) triclinic box = (-3.0822938 -1.7795633 -2.4534769) to (3.0822938 1.7795633 2.4534769) with tilt (8.8299249e-09 3.3083967e-06 -1.3728405e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110472 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172613 estimated relative force accuracy = 3.6657462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.14641463 -4.3276722 11868.926 11868.89 13315.07 -0.0041683261 -0.04581375 0.0029914247 -99.798492 11713.719 11713.683 13140.953 -0.004113818 -0.045214655 0.0029523066 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0830669 -1.7795633 -2.4534769) to (3.0830669 1.7795633 2.4534769) with tilt (8.8299249e-09 3.3083967e-06 -1.3728405e-08) triclinic box = (-3.0830669 -1.7800096 -2.4534769) to (3.0830669 1.7800096 2.4534769) with tilt (8.8299249e-09 3.3083967e-06 -1.3728405e-08) triclinic box = (-3.0830669 -1.7800096 -2.4540923) to (3.0830669 1.7800096 2.4540923) with tilt (8.8299249e-09 3.3083967e-06 -1.3728405e-08) triclinic box = (-3.0830669 -1.7800096 -2.4540923) to (3.0830669 1.7800096 2.4540923) with tilt (8.8321396e-09 3.3083967e-06 -1.3728405e-08) triclinic box = (-3.0830669 -1.7800096 -2.4540923) to (3.0830669 1.7800096 2.4540923) with tilt (8.8321396e-09 3.3092265e-06 -1.3728405e-08) triclinic box = (-3.0830669 -1.7800096 -2.4540923) to (3.0830669 1.7800096 2.4540923) with tilt (8.8321396e-09 3.3092265e-06 -1.3731849e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110354 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176813 estimated relative force accuracy = 3.667011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.13530889 -4.3277331 10925.551 10925.516 11983.17 -0.0031096675 -0.033189601 -0.0016650948 -99.799897 10782.681 10782.646 11826.469 -0.0030690032 -0.03275559 -0.0016433208 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.08384 -1.7800096 -2.4540923) to (3.08384 1.7800096 2.4540923) with tilt (8.8321396e-09 3.3092265e-06 -1.3731849e-08) triclinic box = (-3.08384 -1.780456 -2.4540923) to (3.08384 1.780456 2.4540923) with tilt (8.8321396e-09 3.3092265e-06 -1.3731849e-08) triclinic box = (-3.08384 -1.780456 -2.4547077) to (3.08384 1.780456 2.4547077) with tilt (8.8321396e-09 3.3092265e-06 -1.3731849e-08) triclinic box = (-3.08384 -1.780456 -2.4547077) to (3.08384 1.780456 2.4547077) with tilt (8.8343543e-09 3.3092265e-06 -1.3731849e-08) triclinic box = (-3.08384 -1.780456 -2.4547077) to (3.08384 1.780456 2.4547077) with tilt (8.8343543e-09 3.3100563e-06 -1.3731849e-08) triclinic box = (-3.08384 -1.780456 -2.4547077) to (3.08384 1.780456 2.4547077) with tilt (8.8343543e-09 3.3100563e-06 -1.3735292e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110236 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218102 estimated relative force accuracy = 3.6682779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.1242038 -4.3277848 9987.4446 9987.4261 10656.128 -0.0055857721 -0.046621951 0.00094173869 -99.801089 9856.8414 9856.8232 10516.78 -0.0055127284 -0.046012288 0.00092942382 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.084613 -1.780456 -2.4547077) to (3.084613 1.780456 2.4547077) with tilt (8.8343543e-09 3.3100563e-06 -1.3735292e-08) triclinic box = (-3.084613 -1.7809023 -2.4547077) to (3.084613 1.7809023 2.4547077) with tilt (8.8343543e-09 3.3100563e-06 -1.3735292e-08) triclinic box = (-3.084613 -1.7809023 -2.4553231) to (3.084613 1.7809023 2.4553231) with tilt (8.8343543e-09 3.3100563e-06 -1.3735292e-08) triclinic box = (-3.084613 -1.7809023 -2.4553231) to (3.084613 1.7809023 2.4553231) with tilt (8.836569e-09 3.3100563e-06 -1.3735292e-08) triclinic box = (-3.084613 -1.7809023 -2.4553231) to (3.084613 1.7809023 2.4553231) with tilt (8.836569e-09 3.3108861e-06 -1.3735292e-08) triclinic box = (-3.084613 -1.7809023 -2.4553231) to (3.084613 1.7809023 2.4553231) with tilt (8.836569e-09 3.3108861e-06 -1.3738735e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101181 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185234 estimated relative force accuracy = 3.6695469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.11309864 -4.3278364 9053.0599 9053.0736 9332.7191 -9.4362368e-06 -0.041363906 -0.0042845753 -99.802278 8934.6754 8934.689 9210.6776 -9.3128417e-06 -0.040823001 -0.004228547 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0853861 -1.7809023 -2.4553231) to (3.0853861 1.7809023 2.4553231) with tilt (8.836569e-09 3.3108861e-06 -1.3738735e-08) triclinic box = (-3.0853861 -1.7813487 -2.4553231) to (3.0853861 1.7813487 2.4553231) with tilt (8.836569e-09 3.3108861e-06 -1.3738735e-08) triclinic box = (-3.0853861 -1.7813487 -2.4559384) to (3.0853861 1.7813487 2.4559384) with tilt (8.836569e-09 3.3108861e-06 -1.3738735e-08) triclinic box = (-3.0853861 -1.7813487 -2.4559384) to (3.0853861 1.7813487 2.4559384) with tilt (8.8387836e-09 3.3108861e-06 -1.3738735e-08) triclinic box = (-3.0853861 -1.7813487 -2.4559384) to (3.0853861 1.7813487 2.4559384) with tilt (8.8387836e-09 3.3117159e-06 -1.3738735e-08) triclinic box = (-3.0853861 -1.7813487 -2.4559384) to (3.0853861 1.7813487 2.4559384) with tilt (8.8387836e-09 3.3117159e-06 -1.3742179e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100002 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189455 estimated relative force accuracy = 3.670818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.10199561 -4.3278796 8124.623 8124.6325 8013.3932 0.0032197781 -0.04834998 -0.0059207135 -99.803276 8018.3795 8018.3888 7908.6042 0.0031776739 -0.047717721 -0.0058432899 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0861592 -1.7813487 -2.4559384) to (3.0861592 1.7813487 2.4559384) with tilt (8.8387836e-09 3.3117159e-06 -1.3742179e-08) triclinic box = (-3.0861592 -1.781795 -2.4559384) to (3.0861592 1.781795 2.4559384) with tilt (8.8387836e-09 3.3117159e-06 -1.3742179e-08) triclinic box = (-3.0861592 -1.781795 -2.4565538) to (3.0861592 1.781795 2.4565538) with tilt (8.8387836e-09 3.3117159e-06 -1.3742179e-08) triclinic box = (-3.0861592 -1.781795 -2.4565538) to (3.0861592 1.781795 2.4565538) with tilt (8.8409983e-09 3.3117159e-06 -1.3742179e-08) triclinic box = (-3.0861592 -1.781795 -2.4565538) to (3.0861592 1.781795 2.4565538) with tilt (8.8409983e-09 3.3125457e-06 -1.3742179e-08) triclinic box = (-3.0861592 -1.781795 -2.4565538) to (3.0861592 1.781795 2.4565538) with tilt (8.8409983e-09 3.3125457e-06 -1.3745622e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098822 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193682 estimated relative force accuracy = 3.6720912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.090892539 -4.3279152 7200.5497 7200.5507 6699.6775 -0.0021746363 -0.031837049 -0.0014720233 -99.804097 7106.39 7106.391 6612.0676 -0.0021461991 -0.031420724 -0.0014527741 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869323 -1.781795 -2.4565538) to (3.0869323 1.781795 2.4565538) with tilt (8.8409983e-09 3.3125457e-06 -1.3745622e-08) triclinic box = (-3.0869323 -1.7822413 -2.4565538) to (3.0869323 1.7822413 2.4565538) with tilt (8.8409983e-09 3.3125457e-06 -1.3745622e-08) triclinic box = (-3.0869323 -1.7822413 -2.4571692) to (3.0869323 1.7822413 2.4571692) with tilt (8.8409983e-09 3.3125457e-06 -1.3745622e-08) triclinic box = (-3.0869323 -1.7822413 -2.4571692) to (3.0869323 1.7822413 2.4571692) with tilt (8.843213e-09 3.3125457e-06 -1.3745622e-08) triclinic box = (-3.0869323 -1.7822413 -2.4571692) to (3.0869323 1.7822413 2.4571692) with tilt (8.843213e-09 3.3133755e-06 -1.3745622e-08) triclinic box = (-3.0869323 -1.7822413 -2.4571692) to (3.0869323 1.7822413 2.4571692) with tilt (8.843213e-09 3.3133755e-06 -1.3749065e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097643 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197917 estimated relative force accuracy = 3.6733666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.079789089 -4.3279514 6280.7333 6280.7262 5389.3194 3.6695437e-05 -0.025506825 0.0036690946 -99.804932 6198.6019 6198.5948 5318.8447 3.6215581e-05 -0.025173279 0.0036211148 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877054 -1.7822413 -2.4571692) to (3.0877054 1.7822413 2.4571692) with tilt (8.843213e-09 3.3133755e-06 -1.3749065e-08) triclinic box = (-3.0877054 -1.7826877 -2.4571692) to (3.0877054 1.7826877 2.4571692) with tilt (8.843213e-09 3.3133755e-06 -1.3749065e-08) triclinic box = (-3.0877054 -1.7826877 -2.4577845) to (3.0877054 1.7826877 2.4577845) with tilt (8.843213e-09 3.3133755e-06 -1.3749065e-08) triclinic box = (-3.0877054 -1.7826877 -2.4577845) to (3.0877054 1.7826877 2.4577845) with tilt (8.8454277e-09 3.3133755e-06 -1.3749065e-08) triclinic box = (-3.0877054 -1.7826877 -2.4577845) to (3.0877054 1.7826877 2.4577845) with tilt (8.8454277e-09 3.3142053e-06 -1.3749065e-08) triclinic box = (-3.0877054 -1.7826877 -2.4577845) to (3.0877054 1.7826877 2.4577845) with tilt (8.8454277e-09 3.3142053e-06 -1.3752509e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096465 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202159 estimated relative force accuracy = 3.674644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.068688036 -4.3279791 5366.1872 5366.1541 4082.5992 0.0032686014 -0.042500169 0.0074955888 -99.80557 5296.015 5295.9823 4029.2121 0.0032258588 -0.041944406 0.007397571 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0884785 -1.7826877 -2.4577845) to (3.0884785 1.7826877 2.4577845) with tilt (8.8454277e-09 3.3142053e-06 -1.3752509e-08) triclinic box = (-3.0884785 -1.783134 -2.4577845) to (3.0884785 1.783134 2.4577845) with tilt (8.8454277e-09 3.3142053e-06 -1.3752509e-08) triclinic box = (-3.0884785 -1.783134 -2.4583999) to (3.0884785 1.783134 2.4583999) with tilt (8.8454277e-09 3.3142053e-06 -1.3752509e-08) triclinic box = (-3.0884785 -1.783134 -2.4583999) to (3.0884785 1.783134 2.4583999) with tilt (8.8476424e-09 3.3142053e-06 -1.3752509e-08) triclinic box = (-3.0884785 -1.783134 -2.4583999) to (3.0884785 1.783134 2.4583999) with tilt (8.8476424e-09 3.3150351e-06 -1.3752509e-08) triclinic box = (-3.0884785 -1.783134 -2.4583999) to (3.0884785 1.783134 2.4583999) with tilt (8.8476424e-09 3.3150351e-06 -1.3755952e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095286 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206408 estimated relative force accuracy = 3.6759235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.057586156 -4.3279995 4456.4463 4456.4657 2781.8356 -0.0015561132 -0.017447165 -0.0020469812 -99.806039 4398.1705 4398.1897 2745.4583 -0.0015357643 -0.017219013 -0.0020202134 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0892516 -1.783134 -2.4583999) to (3.0892516 1.783134 2.4583999) with tilt (8.8476424e-09 3.3150351e-06 -1.3755952e-08) triclinic box = (-3.0892516 -1.7835804 -2.4583999) to (3.0892516 1.7835804 2.4583999) with tilt (8.8476424e-09 3.3150351e-06 -1.3755952e-08) triclinic box = (-3.0892516 -1.7835804 -2.4590153) to (3.0892516 1.7835804 2.4590153) with tilt (8.8476424e-09 3.3150351e-06 -1.3755952e-08) triclinic box = (-3.0892516 -1.7835804 -2.4590153) to (3.0892516 1.7835804 2.4590153) with tilt (8.849857e-09 3.3150351e-06 -1.3755952e-08) triclinic box = (-3.0892516 -1.7835804 -2.4590153) to (3.0892516 1.7835804 2.4590153) with tilt (8.849857e-09 3.3158649e-06 -1.3755952e-08) triclinic box = (-3.0892516 -1.7835804 -2.4590153) to (3.0892516 1.7835804 2.4590153) with tilt (8.849857e-09 3.3158649e-06 -1.3759395e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094107 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210664 estimated relative force accuracy = 3.6772051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.046484172 -4.3280178 3550.9254 3550.9046 1484.5864 0.0051657887 -0.030026998 -0.0012519109 -99.806462 3504.4909 3504.4703 1465.1729 0.0050982371 -0.029634343 -0.00123554 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900246 -1.7835804 -2.4590153) to (3.0900246 1.7835804 2.4590153) with tilt (8.849857e-09 3.3158649e-06 -1.3759395e-08) triclinic box = (-3.0900246 -1.7840267 -2.4590153) to (3.0900246 1.7840267 2.4590153) with tilt (8.849857e-09 3.3158649e-06 -1.3759395e-08) triclinic box = (-3.0900246 -1.7840267 -2.4596306) to (3.0900246 1.7840267 2.4596306) with tilt (8.849857e-09 3.3158649e-06 -1.3759395e-08) triclinic box = (-3.0900246 -1.7840267 -2.4596306) to (3.0900246 1.7840267 2.4596306) with tilt (8.8520717e-09 3.3158649e-06 -1.3759395e-08) triclinic box = (-3.0900246 -1.7840267 -2.4596306) to (3.0900246 1.7840267 2.4596306) with tilt (8.8520717e-09 3.3166947e-06 -1.3759395e-08) triclinic box = (-3.0900246 -1.7840267 -2.4596306) to (3.0900246 1.7840267 2.4596306) with tilt (8.8520717e-09 3.3166947e-06 -1.3762838e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092929 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214926 estimated relative force accuracy = 3.6784888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.03538477 -4.3280301 2650.1112 2650.1259 190.90127 -0.002899221 -0.015937679 0.0010420809 -99.806746 2615.4564 2615.4709 188.40491 -0.0028613087 -0.015729266 0.0010284539 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0907977 -1.7840267 -2.4596306) to (3.0907977 1.7840267 2.4596306) with tilt (8.8520717e-09 3.3166947e-06 -1.3762838e-08) triclinic box = (-3.0907977 -1.784473 -2.4596306) to (3.0907977 1.784473 2.4596306) with tilt (8.8520717e-09 3.3166947e-06 -1.3762838e-08) triclinic box = (-3.0907977 -1.784473 -2.460246) to (3.0907977 1.784473 2.460246) with tilt (8.8520717e-09 3.3166947e-06 -1.3762838e-08) triclinic box = (-3.0907977 -1.784473 -2.460246) to (3.0907977 1.784473 2.460246) with tilt (8.8542864e-09 3.3166947e-06 -1.3762838e-08) triclinic box = (-3.0907977 -1.784473 -2.460246) to (3.0907977 1.784473 2.460246) with tilt (8.8542864e-09 3.3175245e-06 -1.3762838e-08) triclinic box = (-3.0907977 -1.784473 -2.460246) to (3.0907977 1.784473 2.460246) with tilt (8.8542864e-09 3.3175245e-06 -1.3766282e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091751 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219196 estimated relative force accuracy = 3.6797746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.024285132 -4.3280362 1754.4444 1754.4436 -1097.6619 -0.00046910454 -0.047482345 0.0050276691 -99.806886 1731.502 1731.5012 -1083.3081 -0.00046297018 -0.046861431 0.0049619236 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0915708 -1.784473 -2.460246) to (3.0915708 1.784473 2.460246) with tilt (8.8542864e-09 3.3175245e-06 -1.3766282e-08) triclinic box = (-3.0915708 -1.7849194 -2.460246) to (3.0915708 1.7849194 2.460246) with tilt (8.8542864e-09 3.3175245e-06 -1.3766282e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8542864e-09 3.3175245e-06 -1.3766282e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8565011e-09 3.3175245e-06 -1.3766282e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8565011e-09 3.3183543e-06 -1.3766282e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8565011e-09 3.3183543e-06 -1.3769725e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090573 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223473 estimated relative force accuracy = 3.6810625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.013185985 -4.3280359 863.27211 863.26116 -2381.7288 0.005641518 -0.026580746 0.0046063534 -99.80688 851.98333 851.97253 -2350.5836 0.0055677454 -0.026233157 0.0045461174 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0923439 -1.7849194 -2.4608614) to (3.0923439 1.7849194 2.4608614) with tilt (8.8565011e-09 3.3183543e-06 -1.3769725e-08) triclinic box = (-3.0923439 -1.7853657 -2.4608614) to (3.0923439 1.7853657 2.4608614) with tilt (8.8565011e-09 3.3183543e-06 -1.3769725e-08) triclinic box = (-3.0923439 -1.7853657 -2.4614767) to (3.0923439 1.7853657 2.4614767) with tilt (8.8565011e-09 3.3183543e-06 -1.3769725e-08) triclinic box = (-3.0923439 -1.7853657 -2.4614767) to (3.0923439 1.7853657 2.4614767) with tilt (8.8587158e-09 3.3183543e-06 -1.3769725e-08) triclinic box = (-3.0923439 -1.7853657 -2.4614767) to (3.0923439 1.7853657 2.4614767) with tilt (8.8587158e-09 3.3191841e-06 -1.3769725e-08) triclinic box = (-3.0923439 -1.7853657 -2.4614767) to (3.0923439 1.7853657 2.4614767) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089395 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227756 estimated relative force accuracy = 3.6823525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.0039411725 -4.3280362 -24.554118 -24.576033 -3662.7668 -0.0019851144 -0.039663613 -0.0033750932 -99.806888 -24.23303 -24.254659 -3614.8697 -0.0019591556 -0.039144943 -0.003330958 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.093117 -1.7853657 -2.4614767) to (3.093117 1.7853657 2.4614767) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.093117 -1.7858121 -2.4614767) to (3.093117 1.7858121 2.4614767) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.093117 -1.7858121 -2.4620921) to (3.093117 1.7858121 2.4620921) with tilt (8.8587158e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.093117 -1.7858121 -2.4620921) to (3.093117 1.7858121 2.4620921) with tilt (8.8609304e-09 3.3191841e-06 -1.3773168e-08) triclinic box = (-3.093117 -1.7858121 -2.4620921) to (3.093117 1.7858121 2.4620921) with tilt (8.8609304e-09 3.3200139e-06 -1.3773168e-08) triclinic box = (-3.093117 -1.7858121 -2.4620921) to (3.093117 1.7858121 2.4620921) with tilt (8.8609304e-09 3.3200139e-06 -1.3776612e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088217 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232047 estimated relative force accuracy = 3.6836446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.0090102372 -4.3280157 -902.08032 -902.12314 -4936.6877 0.0012332505 -0.033282617 -0.0058317755 -99.806413 -890.28406 -890.32631 -4872.132 0.0012171236 -0.032847389 -0.005755515 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0938901 -1.7858121 -2.4620921) to (3.0938901 1.7858121 2.4620921) with tilt (8.8609304e-09 3.3200139e-06 -1.3776612e-08) triclinic box = (-3.0938901 -1.7862584 -2.4620921) to (3.0938901 1.7862584 2.4620921) with tilt (8.8609304e-09 3.3200139e-06 -1.3776612e-08) triclinic box = (-3.0938901 -1.7862584 -2.4627075) to (3.0938901 1.7862584 2.4627075) with tilt (8.8609304e-09 3.3200139e-06 -1.3776612e-08) triclinic box = (-3.0938901 -1.7862584 -2.4627075) to (3.0938901 1.7862584 2.4627075) with tilt (8.8631451e-09 3.3200139e-06 -1.3776612e-08) triclinic box = (-3.0938901 -1.7862584 -2.4627075) to (3.0938901 1.7862584 2.4627075) with tilt (8.8631451e-09 3.3208437e-06 -1.3776612e-08) triclinic box = (-3.0938901 -1.7862584 -2.4627075) to (3.0938901 1.7862584 2.4627075) with tilt (8.8631451e-09 3.3208437e-06 -1.3780055e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087039 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236345 estimated relative force accuracy = 3.6849388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.020107595 -4.3280002 -1779.7246 -1779.7535 -6208.0524 0.00011145273 -0.035362008 -0.0083827528 -99.806057 -1756.4516 -1756.4802 -6126.8714 0.00010999529 -0.034899588 -0.0082731337 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0946632 -1.7862584 -2.4627075) to (3.0946632 1.7862584 2.4627075) with tilt (8.8631451e-09 3.3208437e-06 -1.3780055e-08) triclinic box = (-3.0946632 -1.7867048 -2.4627075) to (3.0946632 1.7867048 2.4627075) with tilt (8.8631451e-09 3.3208437e-06 -1.3780055e-08) triclinic box = (-3.0946632 -1.7867048 -2.4633229) to (3.0946632 1.7867048 2.4633229) with tilt (8.8631451e-09 3.3208437e-06 -1.3780055e-08) triclinic box = (-3.0946632 -1.7867048 -2.4633229) to (3.0946632 1.7867048 2.4633229) with tilt (8.8653598e-09 3.3208437e-06 -1.3780055e-08) triclinic box = (-3.0946632 -1.7867048 -2.4633229) to (3.0946632 1.7867048 2.4633229) with tilt (8.8653598e-09 3.3216735e-06 -1.3780055e-08) triclinic box = (-3.0946632 -1.7867048 -2.4633229) to (3.0946632 1.7867048 2.4633229) with tilt (8.8653598e-09 3.3216735e-06 -1.3783498e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085862 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240649 estimated relative force accuracy = 3.6862351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.031205662 -4.327981 -2653.0915 -2653.1052 -7476.163 0.00055286964 -0.058456516 -9.9146807e-05 -99.805613 -2618.3978 -2618.4112 -7378.3992 0.00054563991 -0.057692096 -9.7850291e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0954362 -1.7867048 -2.4633229) to (3.0954362 1.7867048 2.4633229) with tilt (8.8653598e-09 3.3216735e-06 -1.3783498e-08) triclinic box = (-3.0954362 -1.7871511 -2.4633229) to (3.0954362 1.7871511 2.4633229) with tilt (8.8653598e-09 3.3216735e-06 -1.3783498e-08) triclinic box = (-3.0954362 -1.7871511 -2.4639382) to (3.0954362 1.7871511 2.4639382) with tilt (8.8653598e-09 3.3216735e-06 -1.3783498e-08) triclinic box = (-3.0954362 -1.7871511 -2.4639382) to (3.0954362 1.7871511 2.4639382) with tilt (8.8675745e-09 3.3216735e-06 -1.3783498e-08) triclinic box = (-3.0954362 -1.7871511 -2.4639382) to (3.0954362 1.7871511 2.4639382) with tilt (8.8675745e-09 3.3225033e-06 -1.3783498e-08) triclinic box = (-3.0954362 -1.7871511 -2.4639382) to (3.0954362 1.7871511 2.4639382) with tilt (8.8675745e-09 3.3225033e-06 -1.3786941e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084685 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224496 estimated relative force accuracy = 3.6875335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.042301583 -4.3279588 -3521.8217 -3521.841 -8740.5336 -0.0062716907 -0.03791833 0.00093275438 -99.805102 -3475.7678 -3475.7868 -8626.236 -0.0061896775 -0.037422482 0.000920557 Loop time of 5.01e-07 on 1 procs for 0 steps with 10 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 | | 5.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962093 -1.7871511 -2.4639382) to (3.0962093 1.7871511 2.4639382) with tilt (8.8675745e-09 3.3225033e-06 -1.3786941e-08) triclinic box = (-3.0962093 -1.7875974 -2.4639382) to (3.0962093 1.7875974 2.4639382) with tilt (8.8675745e-09 3.3225033e-06 -1.3786941e-08) triclinic box = (-3.0962093 -1.7875974 -2.4645536) to (3.0962093 1.7875974 2.4645536) with tilt (8.8675745e-09 3.3225033e-06 -1.3786941e-08) triclinic box = (-3.0962093 -1.7875974 -2.4645536) to (3.0962093 1.7875974 2.4645536) with tilt (8.8697892e-09 3.3225033e-06 -1.3786941e-08) triclinic box = (-3.0962093 -1.7875974 -2.4645536) to (3.0962093 1.7875974 2.4645536) with tilt (8.8697892e-09 3.3233331e-06 -1.3786941e-08) triclinic box = (-3.0962093 -1.7875974 -2.4645536) to (3.0962093 1.7875974 2.4645536) with tilt (8.8697892e-09 3.3233331e-06 -1.3790385e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083508 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249279 estimated relative force accuracy = 3.6888339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.053395902 -4.327927 -4385.5494 -4385.5778 -9999.6448 -0.00042314973 -0.040312594 -0.0040497936 -99.804368 -4328.2008 -4328.2288 -9868.8821 -0.00041761631 -0.039785437 -0.0039968356 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 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 | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0969824 -1.7875974 -2.4645536) to (3.0969824 1.7875974 2.4645536) with tilt (8.8697892e-09 3.3233331e-06 -1.3790385e-08) triclinic box = (-3.0969824 -1.7880438 -2.4645536) to (3.0969824 1.7880438 2.4645536) with tilt (8.8697892e-09 3.3233331e-06 -1.3790385e-08) triclinic box = (-3.0969824 -1.7880438 -2.465169) to (3.0969824 1.7880438 2.465169) with tilt (8.8697892e-09 3.3233331e-06 -1.3790385e-08) triclinic box = (-3.0969824 -1.7880438 -2.465169) to (3.0969824 1.7880438 2.465169) with tilt (8.8720038e-09 3.3233331e-06 -1.3790385e-08) triclinic box = (-3.0969824 -1.7880438 -2.465169) to (3.0969824 1.7880438 2.465169) with tilt (8.8720038e-09 3.3241629e-06 -1.3790385e-08) triclinic box = (-3.0969824 -1.7880438 -2.465169) to (3.0969824 1.7880438 2.465169) with tilt (8.8720038e-09 3.3241629e-06 -1.3793828e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082331 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253604 estimated relative force accuracy = 3.6901365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.064492122 -4.3278907 -5245.1445 -5245.1654 -11254.981 -0.005633433 -0.02774652 -0.00013249414 -99.80353 -5176.5552 -5176.5758 -11107.802 -0.0055597661 -0.027383686 -0.00013076155 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0977555 -1.7880438 -2.465169) to (3.0977555 1.7880438 2.465169) with tilt (8.8720038e-09 3.3241629e-06 -1.3793828e-08) triclinic box = (-3.0977555 -1.7884901 -2.465169) to (3.0977555 1.7884901 2.465169) with tilt (8.8720038e-09 3.3241629e-06 -1.3793828e-08) triclinic box = (-3.0977555 -1.7884901 -2.4657843) to (3.0977555 1.7884901 2.4657843) with tilt (8.8720038e-09 3.3241629e-06 -1.3793828e-08) triclinic box = (-3.0977555 -1.7884901 -2.4657843) to (3.0977555 1.7884901 2.4657843) with tilt (8.8742185e-09 3.3241629e-06 -1.3793828e-08) triclinic box = (-3.0977555 -1.7884901 -2.4657843) to (3.0977555 1.7884901 2.4657843) with tilt (8.8742185e-09 3.3249926e-06 -1.3793828e-08) triclinic box = (-3.0977555 -1.7884901 -2.4657843) to (3.0977555 1.7884901 2.4657843) with tilt (8.8742185e-09 3.3249926e-06 -1.3797271e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081154 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257936 estimated relative force accuracy = 3.6914412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.075586076 -4.3278567 -6100.9711 -6100.9782 -12507.258 -0.0019226615 -0.026825665 -0.0012171708 -99.802746 -6021.1903 -6021.1973 -12343.703 -0.0018975193 -0.026474873 -0.0012012542 Loop time of 4.8e-07 on 1 procs for 0 steps with 10 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985286 -1.7884901 -2.4657843) to (3.0985286 1.7884901 2.4657843) with tilt (8.8742185e-09 3.3249926e-06 -1.3797271e-08) triclinic box = (-3.0985286 -1.7889365 -2.4657843) to (3.0985286 1.7889365 2.4657843) with tilt (8.8742185e-09 3.3249926e-06 -1.3797271e-08) triclinic box = (-3.0985286 -1.7889365 -2.4663997) to (3.0985286 1.7889365 2.4663997) with tilt (8.8742185e-09 3.3249926e-06 -1.3797271e-08) triclinic box = (-3.0985286 -1.7889365 -2.4663997) to (3.0985286 1.7889365 2.4663997) with tilt (8.8764332e-09 3.3249926e-06 -1.3797271e-08) triclinic box = (-3.0985286 -1.7889365 -2.4663997) to (3.0985286 1.7889365 2.4663997) with tilt (8.8764332e-09 3.3258224e-06 -1.3797271e-08) triclinic box = (-3.0985286 -1.7889365 -2.4663997) to (3.0985286 1.7889365 2.4663997) with tilt (8.8764332e-09 3.3258224e-06 -1.3800715e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079977 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262276 estimated relative force accuracy = 3.6927479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.086679482 -4.3278077 -6951.3837 -6951.3702 -13754.492 -0.0044276142 -0.024021079 -0.0010115711 -99.801618 -6860.4823 -6860.469 -13574.629 -0.0043697155 -0.023706962 -0.0009983431 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993017 -1.7889365 -2.4663997) to (3.0993017 1.7889365 2.4663997) with tilt (8.8764332e-09 3.3258224e-06 -1.3800715e-08) triclinic box = (-3.0993017 -1.7893828 -2.4663997) to (3.0993017 1.7893828 2.4663997) with tilt (8.8764332e-09 3.3258224e-06 -1.3800715e-08) triclinic box = (-3.0993017 -1.7893828 -2.4670151) to (3.0993017 1.7893828 2.4670151) with tilt (8.8764332e-09 3.3258224e-06 -1.3800715e-08) triclinic box = (-3.0993017 -1.7893828 -2.4670151) to (3.0993017 1.7893828 2.4670151) with tilt (8.8786479e-09 3.3258224e-06 -1.3800715e-08) triclinic box = (-3.0993017 -1.7893828 -2.4670151) to (3.0993017 1.7893828 2.4670151) with tilt (8.8786479e-09 3.3266522e-06 -1.3800715e-08) triclinic box = (-3.0993017 -1.7893828 -2.4670151) to (3.0993017 1.7893828 2.4670151) with tilt (8.8786479e-09 3.3266522e-06 -1.3804158e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078801 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266622 estimated relative force accuracy = 3.6940567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.097773056 -4.3277583 -7797.4507 -7797.4652 -14997.795 -0.0016391947 -0.03534034 0.0036172209 -99.800479 -7695.4855 -7695.4999 -14801.673 -0.0016177594 -0.034878204 0.0035699194 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1000748 -1.7893828 -2.4670151) to (3.1000748 1.7893828 2.4670151) with tilt (8.8786479e-09 3.3266522e-06 -1.3804158e-08) triclinic box = (-3.1000748 -1.7898291 -2.4670151) to (3.1000748 1.7898291 2.4670151) with tilt (8.8786479e-09 3.3266522e-06 -1.3804158e-08) triclinic box = (-3.1000748 -1.7898291 -2.4676304) to (3.1000748 1.7898291 2.4676304) with tilt (8.8786479e-09 3.3266522e-06 -1.3804158e-08) triclinic box = (-3.1000748 -1.7898291 -2.4676304) to (3.1000748 1.7898291 2.4676304) with tilt (8.8808625e-09 3.3266522e-06 -1.3804158e-08) triclinic box = (-3.1000748 -1.7898291 -2.4676304) to (3.1000748 1.7898291 2.4676304) with tilt (8.8808625e-09 3.327482e-06 -1.3804158e-08) triclinic box = (-3.1000748 -1.7898291 -2.4676304) to (3.1000748 1.7898291 2.4676304) with tilt (8.8808625e-09 3.327482e-06 -1.3807601e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077624 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270975 estimated relative force accuracy = 3.6953676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.10886608 -4.3277075 -8640.1384 -8640.1427 -16237.306 -8.3422197e-05 -0.045509051 -0.0022592328 -99.799307 -8527.1536 -8527.1579 -16024.975 -8.2331307e-05 -0.044913941 -0.0022296894 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1008478 -1.7898291 -2.4676304) to (3.1008478 1.7898291 2.4676304) with tilt (8.8808625e-09 3.327482e-06 -1.3807601e-08) triclinic box = (-3.1008478 -1.7902755 -2.4676304) to (3.1008478 1.7902755 2.4676304) with tilt (8.8808625e-09 3.327482e-06 -1.3807601e-08) triclinic box = (-3.1008478 -1.7902755 -2.4682458) to (3.1008478 1.7902755 2.4682458) with tilt (8.8808625e-09 3.327482e-06 -1.3807601e-08) triclinic box = (-3.1008478 -1.7902755 -2.4682458) to (3.1008478 1.7902755 2.4682458) with tilt (8.8830772e-09 3.327482e-06 -1.3807601e-08) triclinic box = (-3.1008478 -1.7902755 -2.4682458) to (3.1008478 1.7902755 2.4682458) with tilt (8.8830772e-09 3.3283118e-06 -1.3807601e-08) triclinic box = (-3.1008478 -1.7902755 -2.4682458) to (3.1008478 1.7902755 2.4682458) with tilt (8.8830772e-09 3.3283118e-06 -1.3811044e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076448 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275335 estimated relative force accuracy = 3.6966806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.11995854 -4.3276432 -9477.3656 -9477.3621 -17472.999 -0.0019205524 -0.027306842 -0.0015042891 -99.797823 -9353.4326 -9353.4291 -17244.509 -0.0018954378 -0.026949757 -0.0014846179 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016209 -1.7902755 -2.4682458) to (3.1016209 1.7902755 2.4682458) with tilt (8.8830772e-09 3.3283118e-06 -1.3811044e-08) triclinic box = (-3.1016209 -1.7907218 -2.4682458) to (3.1016209 1.7907218 2.4682458) with tilt (8.8830772e-09 3.3283118e-06 -1.3811044e-08) triclinic box = (-3.1016209 -1.7907218 -2.4688612) to (3.1016209 1.7907218 2.4688612) with tilt (8.8830772e-09 3.3283118e-06 -1.3811044e-08) triclinic box = (-3.1016209 -1.7907218 -2.4688612) to (3.1016209 1.7907218 2.4688612) with tilt (8.8852919e-09 3.3283118e-06 -1.3811044e-08) triclinic box = (-3.1016209 -1.7907218 -2.4688612) to (3.1016209 1.7907218 2.4688612) with tilt (8.8852919e-09 3.3291416e-06 -1.3811044e-08) triclinic box = (-3.1016209 -1.7907218 -2.4688612) to (3.1016209 1.7907218 2.4688612) with tilt (8.8852919e-09 3.3291416e-06 -1.3814488e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075272 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279702 estimated relative force accuracy = 3.6979957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.13104913 -4.3275806 -10310.598 -10310.605 -18704.087 -0.00091721201 -0.024832627 -0.00096706832 -99.796381 -10175.769 -10175.776 -18459.499 -0.00090521787 -0.024507898 -0.00095442223 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.102394 -1.7907218 -2.4688612) to (3.102394 1.7907218 2.4688612) with tilt (8.8852919e-09 3.3291416e-06 -1.3814488e-08) triclinic box = (-3.102394 -1.7911682 -2.4688612) to (3.102394 1.7911682 2.4688612) with tilt (8.8852919e-09 3.3291416e-06 -1.3814488e-08) triclinic box = (-3.102394 -1.7911682 -2.4694765) to (3.102394 1.7911682 2.4694765) with tilt (8.8852919e-09 3.3291416e-06 -1.3814488e-08) triclinic box = (-3.102394 -1.7911682 -2.4694765) to (3.102394 1.7911682 2.4694765) with tilt (8.8875066e-09 3.3291416e-06 -1.3814488e-08) triclinic box = (-3.102394 -1.7911682 -2.4694765) to (3.102394 1.7911682 2.4694765) with tilt (8.8875066e-09 3.3299714e-06 -1.3814488e-08) triclinic box = (-3.102394 -1.7911682 -2.4694765) to (3.102394 1.7911682 2.4694765) with tilt (8.8875066e-09 3.3299714e-06 -1.3817931e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074096 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284076 estimated relative force accuracy = 3.6993129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.14214111 -4.3275098 -11139.46 -11139.477 -19931.101 0.00034988662 -0.030785113 0.00077347366 -99.794747 -10993.792 -10993.809 -19670.467 0.00034531125 -0.030382544 0.00076335915 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1031671 -1.7911682 -2.4694765) to (3.1031671 1.7911682 2.4694765) with tilt (8.8875066e-09 3.3299714e-06 -1.3817931e-08) triclinic box = (-3.1031671 -1.7916145 -2.4694765) to (3.1031671 1.7916145 2.4694765) with tilt (8.8875066e-09 3.3299714e-06 -1.3817931e-08) triclinic box = (-3.1031671 -1.7916145 -2.4700919) to (3.1031671 1.7916145 2.4700919) with tilt (8.8875066e-09 3.3299714e-06 -1.3817931e-08) triclinic box = (-3.1031671 -1.7916145 -2.4700919) to (3.1031671 1.7916145 2.4700919) with tilt (8.8897213e-09 3.3299714e-06 -1.3817931e-08) triclinic box = (-3.1031671 -1.7916145 -2.4700919) to (3.1031671 1.7916145 2.4700919) with tilt (8.8897213e-09 3.3308012e-06 -1.3817931e-08) triclinic box = (-3.1031671 -1.7916145 -2.4700919) to (3.1031671 1.7916145 2.4700919) with tilt (8.8897213e-09 3.3308012e-06 -1.3821374e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107292 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012288457 estimated relative force accuracy = 3.7006322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.15323149 -4.3274362 -11964.412 -11964.398 -21155.417 -0.0040573393 -0.018988142 -0.00020695213 -99.793051 -11807.957 -11807.943 -20878.773 -0.0040042825 -0.018739839 -0.00020424587 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039402 -1.7916145 -2.4700919) to (3.1039402 1.7916145 2.4700919) with tilt (8.8897213e-09 3.3308012e-06 -1.3821374e-08) triclinic box = (-3.1039402 -1.7920608 -2.4700919) to (3.1039402 1.7920608 2.4700919) with tilt (8.8897213e-09 3.3308012e-06 -1.3821374e-08) triclinic box = (-3.1039402 -1.7920608 -2.4707073) to (3.1039402 1.7920608 2.4707073) with tilt (8.8897213e-09 3.3308012e-06 -1.3821374e-08) triclinic box = (-3.1039402 -1.7920608 -2.4707073) to (3.1039402 1.7920608 2.4707073) with tilt (8.8919359e-09 3.3308012e-06 -1.3821374e-08) triclinic box = (-3.1039402 -1.7920608 -2.4707073) to (3.1039402 1.7920608 2.4707073) with tilt (8.8919359e-09 3.331631e-06 -1.3821374e-08) triclinic box = (-3.1039402 -1.7920608 -2.4707073) to (3.1039402 1.7920608 2.4707073) with tilt (8.8919359e-09 3.331631e-06 -1.3824818e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071745 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292844 estimated relative force accuracy = 3.7019535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.16431973 -4.3273569 -12783.974 -12783.982 -22374.618 -0.0047299892 -0.032527988 -0.0037854503 -99.791223 -12616.801 -12616.809 -22082.031 -0.0046681364 -0.032102629 -0.0037359489 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047133 -1.7920608 -2.4707073) to (3.1047133 1.7920608 2.4707073) with tilt (8.8919359e-09 3.331631e-06 -1.3824818e-08) triclinic box = (-3.1047133 -1.7925072 -2.4707073) to (3.1047133 1.7925072 2.4707073) with tilt (8.8919359e-09 3.331631e-06 -1.3824818e-08) triclinic box = (-3.1047133 -1.7925072 -2.4713227) to (3.1047133 1.7925072 2.4713227) with tilt (8.8919359e-09 3.331631e-06 -1.3824818e-08) triclinic box = (-3.1047133 -1.7925072 -2.4713227) to (3.1047133 1.7925072 2.4713227) with tilt (8.8941506e-09 3.331631e-06 -1.3824818e-08) triclinic box = (-3.1047133 -1.7925072 -2.4713227) to (3.1047133 1.7925072 2.4713227) with tilt (8.8941506e-09 3.3324608e-06 -1.3824818e-08) triclinic box = (-3.1047133 -1.7925072 -2.4713227) to (3.1047133 1.7925072 2.4713227) with tilt (8.8941506e-09 3.3324608e-06 -1.3828261e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070569 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012297239 estimated relative force accuracy = 3.703277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.17540986 -4.3272715 -13600.098 -13600.114 -23589.896 -0.0060540061 -0.032357413 0.0023040582 -99.789253 -13422.253 -13422.269 -23281.417 -0.0059748395 -0.031934284 0.0022739287 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1054864 -1.7925072 -2.4713227) to (3.1054864 1.7925072 2.4713227) with tilt (8.8941506e-09 3.3324608e-06 -1.3828261e-08) triclinic box = (-3.1054864 -1.7929535 -2.4713227) to (3.1054864 1.7929535 2.4713227) with tilt (8.8941506e-09 3.3324608e-06 -1.3828261e-08) triclinic box = (-3.1054864 -1.7929535 -2.471938) to (3.1054864 1.7929535 2.471938) with tilt (8.8941506e-09 3.3324608e-06 -1.3828261e-08) triclinic box = (-3.1054864 -1.7929535 -2.471938) to (3.1054864 1.7929535 2.471938) with tilt (8.8963653e-09 3.3324608e-06 -1.3828261e-08) triclinic box = (-3.1054864 -1.7929535 -2.471938) to (3.1054864 1.7929535 2.471938) with tilt (8.8963653e-09 3.3332906e-06 -1.3828261e-08) triclinic box = (-3.1054864 -1.7929535 -2.471938) to (3.1054864 1.7929535 2.471938) with tilt (8.8963653e-09 3.3332906e-06 -1.3831704e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069394 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001230164 estimated relative force accuracy = 3.7046025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.18649842 -4.3271839 -14412.249 -14412.255 -24801.885 -0.0036193791 -0.028566331 0.0010306745 -99.787233 -14223.784 -14223.789 -24477.558 -0.0035720495 -0.028192776 0.0010171967 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1062594 -1.7929535 -2.471938) to (3.1062594 1.7929535 2.471938) with tilt (8.8963653e-09 3.3332906e-06 -1.3831704e-08) triclinic box = (-3.1062594 -1.7933999 -2.471938) to (3.1062594 1.7933999 2.471938) with tilt (8.8963653e-09 3.3332906e-06 -1.3831704e-08) triclinic box = (-3.1062594 -1.7933999 -2.4725534) to (3.1062594 1.7933999 2.4725534) with tilt (8.8963653e-09 3.3332906e-06 -1.3831704e-08) triclinic box = (-3.1062594 -1.7933999 -2.4725534) to (3.1062594 1.7933999 2.4725534) with tilt (8.89858e-09 3.3332906e-06 -1.3831704e-08) triclinic box = (-3.1062594 -1.7933999 -2.4725534) to (3.1062594 1.7933999 2.4725534) with tilt (8.89858e-09 3.3341204e-06 -1.3831704e-08) triclinic box = (-3.1062594 -1.7933999 -2.4725534) to (3.1062594 1.7933999 2.4725534) with tilt (8.89858e-09 3.3341204e-06 -1.3835148e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068219 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012306049 estimated relative force accuracy = 3.7059301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.19758628 -4.3270899 -15219.673 -15219.653 -26010.103 -0.0024343972 -0.038600808 0.0037048602 -99.785064 -15020.65 -15020.63 -25669.976 -0.0024025632 -0.038096035 0.0036564128 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070325 -1.7933999 -2.4725534) to (3.1070325 1.7933999 2.4725534) with tilt (8.89858e-09 3.3341204e-06 -1.3835148e-08) triclinic box = (-3.1070325 -1.7938462 -2.4725534) to (3.1070325 1.7938462 2.4725534) with tilt (8.89858e-09 3.3341204e-06 -1.3835148e-08) triclinic box = (-3.1070325 -1.7938462 -2.4731688) to (3.1070325 1.7938462 2.4731688) with tilt (8.89858e-09 3.3341204e-06 -1.3835148e-08) triclinic box = (-3.1070325 -1.7938462 -2.4731688) to (3.1070325 1.7938462 2.4731688) with tilt (8.9007947e-09 3.3341204e-06 -1.3835148e-08) triclinic box = (-3.1070325 -1.7938462 -2.4731688) to (3.1070325 1.7938462 2.4731688) with tilt (8.9007947e-09 3.3349502e-06 -1.3835148e-08) triclinic box = (-3.1070325 -1.7938462 -2.4731688) to (3.1070325 1.7938462 2.4731688) with tilt (8.9007947e-09 3.3349502e-06 -1.3838591e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067044 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012310464 estimated relative force accuracy = 3.7072597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.20867414 -4.3269886 -16022.883 -16022.905 -27213.499 -0.0026613944 -0.031306097 -0.0023776984 -99.782729 -15813.356 -15813.378 -26857.635 -0.002626592 -0.030896715 -0.0023466059 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078056 -1.7938462 -2.4731688) to (3.1078056 1.7938462 2.4731688) with tilt (8.9007947e-09 3.3349502e-06 -1.3838591e-08) triclinic box = (-3.1078056 -1.7942926 -2.4731688) to (3.1078056 1.7942926 2.4731688) with tilt (8.9007947e-09 3.3349502e-06 -1.3838591e-08) triclinic box = (-3.1078056 -1.7942926 -2.4737841) to (3.1078056 1.7942926 2.4737841) with tilt (8.9007947e-09 3.3349502e-06 -1.3838591e-08) triclinic box = (-3.1078056 -1.7942926 -2.4737841) to (3.1078056 1.7942926 2.4737841) with tilt (8.9030093e-09 3.3349502e-06 -1.3838591e-08) triclinic box = (-3.1078056 -1.7942926 -2.4737841) to (3.1078056 1.7942926 2.4737841) with tilt (8.9030093e-09 3.33578e-06 -1.3838591e-08) triclinic box = (-3.1078056 -1.7942926 -2.4737841) to (3.1078056 1.7942926 2.4737841) with tilt (8.9030093e-09 3.33578e-06 -1.3842034e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31065869 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012314886 estimated relative force accuracy = 3.7085915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 520 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0.21976064 -4.3268857 -16822.373 -16822.367 -28413.393 0.0017863476 -0.038496821 0.0030546424 -99.780356 -16602.391 -16602.385 -28041.839 0.001762988 -0.037993408 0.0030146977 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 215.54257424539051158 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.0915708 -1.7942926 -2.4737841) to (3.0915708 1.7942926 2.4737841) with tilt (8.9030093e-09 3.33578e-06 -1.3842034e-08) triclinic box = (-3.0915708 -1.7849194 -2.4737841) to (3.0915708 1.7849194 2.4737841) with tilt (8.9030093e-09 3.33578e-06 -1.3842034e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.9030093e-09 3.33578e-06 -1.3842034e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8565011e-09 3.33578e-06 -1.3842034e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8565011e-09 3.3183543e-06 -1.3842034e-08) triclinic box = (-3.0915708 -1.7849194 -2.4608614) to (3.0915708 1.7849194 2.4608614) with tilt (8.8565011e-09 3.3183543e-06 -1.3769725e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090573 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223473 estimated relative force accuracy = 3.6810625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 520 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 520 0 -4.3280359 863.27211 863.26116 -2381.7288 0.005641518 -0.02658076 0.0046063535 -99.80688 851.98333 851.97253 -2350.5836 0.0055677454 -0.02623317 0.0045461174 529 0 -4.3280507 415.22607 415.23346 -493.40746 0.0015974715 -0.0060688907 -0.0001323247 -99.807221 409.79627 409.80356 -486.9553 0.0015765818 -0.0059895294 -0.00013059433 Loop time of 0.0109212 on 1 procs for 9 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8068800332999 -99.8072206550116 -99.8072206550116 Force two-norm initial, final = 4.1954107 1.2070838 Force max component initial, final = 3.7359586 0.78392222 Final line search alpha, max atom move = 6.2286951e-08 4.8828125e-08 Iterations, force evaluations = 9 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002352 | 0.002352 | 0.002352 | 0.0 | 21.54 Bond | 7.273e-06 | 7.273e-06 | 7.273e-06 | 0.0 | 0.07 Kspace | 0.002945 | 0.002945 | 0.002945 | 0.0 | 26.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025839 | 0.00025839 | 0.00025839 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.965e-06 | 2.965e-06 | 2.965e-06 | 0.0 | 0.03 Other | | 0.005356 | | | 49.04 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31090614 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222894 estimated relative force accuracy = 3.6808883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 529 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 529 0.042397132 -4.3280507 415.22601 415.23339 -500.96268 0.0015974773 -0.0063416236 -0.00013572446 -99.807221 409.79621 409.80349 -494.41172 0.0015765875 -0.0062586959 -0.00013394963 551 0.004326485 -4.3280595 -60.611979 -60.605923 -3216.3879 0.00053944919 -0.036582306 -0.0017031279 -99.807424 -59.819373 -59.813395 -3174.3281 0.00053239496 -0.036103929 -0.0016808565 Loop time of 0.00564298 on 1 procs for 22 steps with 10 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 = -99.8072206554524 -99.8074281830743 -99.807424099032 Force two-norm initial, final = 2.3139339 0.22732713 Force max component initial, final = 0.97770111 0.099771114 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022423 | 0.0022423 | 0.0022423 | 0.0 | 39.74 Bond | 6.77e-06 | 6.77e-06 | 6.77e-06 | 0.0 | 0.12 Kspace | 0.0030672 | 0.0030672 | 0.0030672 | 0.0 | 54.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026702 | 0.00026702 | 0.00026702 | 0.0 | 4.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.968e-05 | | | 1.06 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-3.0772939 -1.7856046 -2.4590773) to (3.0772939 1.7856046 2.4590773) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0772939 -1.7766766 -2.4590773) to (3.0772939 1.7766766 2.4590773) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0772939 -1.7766766 -2.4467819) to (3.0772939 1.7766766 2.4467819) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0772939 -1.7766766 -2.4467819) to (3.0772939 1.7766766 2.4467819) with tilt (-1.5588494e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0772939 -1.7766766 -2.4467819) to (3.0772939 1.7766766 2.4467819) with tilt (-1.5588494e-09 3.2112917e-06 -1.2130447e-08) triclinic box = (-3.0772939 -1.7766766 -2.4467819) to (3.0772939 1.7766766 2.4467819) with tilt (-1.5588494e-09 3.2112917e-06 -1.2069795e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114198 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138717 estimated relative force accuracy = 3.6555386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.22445888 -4.3271167 18598.324 18598.276 23242.987 0.00063322853 -0.016221939 -0.001626441 -99.785683 18355.118 18355.071 22939.044 0.00062494796 -0.016009809 -0.0016051725 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0780671 -1.7766766 -2.4467819) to (3.0780671 1.7766766 2.4467819) with tilt (-1.5588494e-09 3.2112917e-06 -1.2069795e-08) triclinic box = (-3.0780671 -1.777123 -2.4467819) to (3.0780671 1.777123 2.4467819) with tilt (-1.5588494e-09 3.2112917e-06 -1.2069795e-08) triclinic box = (-3.0780671 -1.777123 -2.4473966) to (3.0780671 1.777123 2.4473966) with tilt (-1.5588494e-09 3.2112917e-06 -1.2069795e-08) triclinic box = (-3.0780671 -1.777123 -2.4473966) to (3.0780671 1.777123 2.4473966) with tilt (-1.5592411e-09 3.2112917e-06 -1.2069795e-08) triclinic box = (-3.0780671 -1.777123 -2.4473966) to (3.0780671 1.777123 2.4473966) with tilt (-1.5592411e-09 3.2120985e-06 -1.2069795e-08) triclinic box = (-3.0780671 -1.777123 -2.4473966) to (3.0780671 1.777123 2.4473966) with tilt (-1.5592411e-09 3.2120985e-06 -1.2072827e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113018 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001214286 estimated relative force accuracy = 3.6567861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.21334709 -4.3272076 17620.114 17620.057 21879.015 0.0042613552 -0.028634193 0.0003549727 -99.787779 17389.701 17389.644 21592.909 0.0042056306 -0.028259751 0.00035033082 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0788402 -1.777123 -2.4473966) to (3.0788402 1.777123 2.4473966) with tilt (-1.5592411e-09 3.2120985e-06 -1.2072827e-08) triclinic box = (-3.0788402 -1.7775694 -2.4473966) to (3.0788402 1.7775694 2.4473966) with tilt (-1.5592411e-09 3.2120985e-06 -1.2072827e-08) triclinic box = (-3.0788402 -1.7775694 -2.4480114) to (3.0788402 1.7775694 2.4480114) with tilt (-1.5592411e-09 3.2120985e-06 -1.2072827e-08) triclinic box = (-3.0788402 -1.7775694 -2.4480114) to (3.0788402 1.7775694 2.4480114) with tilt (-1.5596327e-09 3.2120985e-06 -1.2072827e-08) triclinic box = (-3.0788402 -1.7775694 -2.4480114) to (3.0788402 1.7775694 2.4480114) with tilt (-1.5596327e-09 3.2129054e-06 -1.2072827e-08) triclinic box = (-3.0788402 -1.7775694 -2.4480114) to (3.0788402 1.7775694 2.4480114) with tilt (-1.5596327e-09 3.2129054e-06 -1.207586e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111837 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147009 estimated relative force accuracy = 3.6580357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.20223704 -4.327306 16645.339 16645.367 20518.049 -0.0036173642 -0.025598615 -0.003668745 -99.790048 16427.673 16427.7 20249.74 -0.0035700608 -0.025263869 -0.0036207698 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0796134 -1.7775694 -2.4480114) to (3.0796134 1.7775694 2.4480114) with tilt (-1.5596327e-09 3.2129054e-06 -1.207586e-08) triclinic box = (-3.0796134 -1.7780158 -2.4480114) to (3.0796134 1.7780158 2.4480114) with tilt (-1.5596327e-09 3.2129054e-06 -1.207586e-08) triclinic box = (-3.0796134 -1.7780158 -2.4486262) to (3.0796134 1.7780158 2.4486262) with tilt (-1.5596327e-09 3.2129054e-06 -1.207586e-08) triclinic box = (-3.0796134 -1.7780158 -2.4486262) to (3.0796134 1.7780158 2.4486262) with tilt (-1.5600244e-09 3.2129054e-06 -1.207586e-08) triclinic box = (-3.0796134 -1.7780158 -2.4486262) to (3.0796134 1.7780158 2.4486262) with tilt (-1.5600244e-09 3.2137123e-06 -1.207586e-08) triclinic box = (-3.0796134 -1.7780158 -2.4486262) to (3.0796134 1.7780158 2.4486262) with tilt (-1.5600244e-09 3.2137123e-06 -1.2078893e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110657 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151166 estimated relative force accuracy = 3.6592874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.19112863 -4.3273952 15675.832 15675.8 19161.775 0.0017572233 -0.023501091 -0.00072232646 -99.792105 15470.844 15470.812 18911.201 0.0017342445 -0.023193774 -0.00071288079 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0803866 -1.7780158 -2.4486262) to (3.0803866 1.7780158 2.4486262) with tilt (-1.5600244e-09 3.2137123e-06 -1.2078893e-08) triclinic box = (-3.0803866 -1.7784622 -2.4486262) to (3.0803866 1.7784622 2.4486262) with tilt (-1.5600244e-09 3.2137123e-06 -1.2078893e-08) triclinic box = (-3.0803866 -1.7784622 -2.4492409) to (3.0803866 1.7784622 2.4492409) with tilt (-1.5600244e-09 3.2137123e-06 -1.2078893e-08) triclinic box = (-3.0803866 -1.7784622 -2.4492409) to (3.0803866 1.7784622 2.4492409) with tilt (-1.5604161e-09 3.2137123e-06 -1.2078893e-08) triclinic box = (-3.0803866 -1.7784622 -2.4492409) to (3.0803866 1.7784622 2.4492409) with tilt (-1.5604161e-09 3.2145191e-06 -1.2078893e-08) triclinic box = (-3.0803866 -1.7784622 -2.4492409) to (3.0803866 1.7784622 2.4492409) with tilt (-1.5604161e-09 3.2145191e-06 -1.2081925e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109477 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155329 estimated relative force accuracy = 3.6605413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.18001975 -4.3274718 14712.285 14712.258 17811.124 0.00031054168 -0.024857754 0.00024464241 -99.793872 14519.897 14519.87 17578.212 0.00030648081 -0.024532696 0.00024144329 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0811598 -1.7784622 -2.4492409) to (3.0811598 1.7784622 2.4492409) with tilt (-1.5604161e-09 3.2145191e-06 -1.2081925e-08) triclinic box = (-3.0811598 -1.7789086 -2.4492409) to (3.0811598 1.7789086 2.4492409) with tilt (-1.5604161e-09 3.2145191e-06 -1.2081925e-08) triclinic box = (-3.0811598 -1.7789086 -2.4498557) to (3.0811598 1.7789086 2.4498557) with tilt (-1.5604161e-09 3.2145191e-06 -1.2081925e-08) triclinic box = (-3.0811598 -1.7789086 -2.4498557) to (3.0811598 1.7789086 2.4498557) with tilt (-1.5608077e-09 3.2145191e-06 -1.2081925e-08) triclinic box = (-3.0811598 -1.7789086 -2.4498557) to (3.0811598 1.7789086 2.4498557) with tilt (-1.5608077e-09 3.215326e-06 -1.2081925e-08) triclinic box = (-3.0811598 -1.7789086 -2.4498557) to (3.0811598 1.7789086 2.4498557) with tilt (-1.5608077e-09 3.215326e-06 -1.2084958e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108296 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000121595 estimated relative force accuracy = 3.6617972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.16891164 -4.3275512 13752.869 13752.846 16464.363 0.0032720096 -0.022179571 0.0037606572 -99.795703 13573.026 13573.004 16249.063 0.0032292224 -0.021889535 0.0037114801 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.081933 -1.7789086 -2.4498557) to (3.081933 1.7789086 2.4498557) with tilt (-1.5608077e-09 3.215326e-06 -1.2084958e-08) triclinic box = (-3.081933 -1.779355 -2.4498557) to (3.081933 1.779355 2.4498557) with tilt (-1.5608077e-09 3.215326e-06 -1.2084958e-08) triclinic box = (-3.081933 -1.779355 -2.4504705) to (3.081933 1.779355 2.4504705) with tilt (-1.5608077e-09 3.215326e-06 -1.2084958e-08) triclinic box = (-3.081933 -1.779355 -2.4504705) to (3.081933 1.779355 2.4504705) with tilt (-1.5611994e-09 3.215326e-06 -1.2084958e-08) triclinic box = (-3.081933 -1.779355 -2.4504705) to (3.081933 1.779355 2.4504705) with tilt (-1.5611994e-09 3.2161328e-06 -1.2084958e-08) triclinic box = (-3.081933 -1.779355 -2.4504705) to (3.081933 1.779355 2.4504705) with tilt (-1.5611994e-09 3.2161328e-06 -1.208799e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107117 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163677 estimated relative force accuracy = 3.6630552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.15780365 -4.3276251 12797.808 12797.864 15120.873 -0.0013213076 -0.02897887 -0.001602484 -99.797407 12630.454 12630.51 14923.141 -0.0013040293 -0.028599921 -0.0015815287 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0827062 -1.779355 -2.4504705) to (3.0827062 1.779355 2.4504705) with tilt (-1.5611994e-09 3.2161328e-06 -1.208799e-08) triclinic box = (-3.0827062 -1.7798014 -2.4504705) to (3.0827062 1.7798014 2.4504705) with tilt (-1.5611994e-09 3.2161328e-06 -1.208799e-08) triclinic box = (-3.0827062 -1.7798014 -2.4510853) to (3.0827062 1.7798014 2.4510853) with tilt (-1.5611994e-09 3.2161328e-06 -1.208799e-08) triclinic box = (-3.0827062 -1.7798014 -2.4510853) to (3.0827062 1.7798014 2.4510853) with tilt (-1.5615911e-09 3.2161328e-06 -1.208799e-08) triclinic box = (-3.0827062 -1.7798014 -2.4510853) to (3.0827062 1.7798014 2.4510853) with tilt (-1.5615911e-09 3.2169397e-06 -1.208799e-08) triclinic box = (-3.0827062 -1.7798014 -2.4510853) to (3.0827062 1.7798014 2.4510853) with tilt (-1.5615911e-09 3.2169397e-06 -1.2091023e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105937 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167861 estimated relative force accuracy = 3.6643153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.14669761 -4.327689 11848.625 11848.684 13783.513 0.0003831796 -0.021213961 -0.00019540192 -99.79888 11693.684 11693.742 13603.27 0.00037816886 -0.020936552 -0.0001928467 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0834794 -1.7798014 -2.4510853) to (3.0834794 1.7798014 2.4510853) with tilt (-1.5615911e-09 3.2169397e-06 -1.2091023e-08) triclinic box = (-3.0834794 -1.7802478 -2.4510853) to (3.0834794 1.7802478 2.4510853) with tilt (-1.5615911e-09 3.2169397e-06 -1.2091023e-08) triclinic box = (-3.0834794 -1.7802478 -2.4517) to (3.0834794 1.7802478 2.4517) with tilt (-1.5615911e-09 3.2169397e-06 -1.2091023e-08) triclinic box = (-3.0834794 -1.7802478 -2.4517) to (3.0834794 1.7802478 2.4517) with tilt (-1.5619827e-09 3.2169397e-06 -1.2091023e-08) triclinic box = (-3.0834794 -1.7802478 -2.4517) to (3.0834794 1.7802478 2.4517) with tilt (-1.5619827e-09 3.2177465e-06 -1.2091023e-08) triclinic box = (-3.0834794 -1.7802478 -2.4517) to (3.0834794 1.7802478 2.4517) with tilt (-1.5619827e-09 3.2177465e-06 -1.2094056e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104757 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172053 estimated relative force accuracy = 3.6655776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.13559169 -4.3277479 10904.435 10904.411 12450.198 0.0009667652 -0.022367516 -0.0037417056 -99.800239 10761.84 10761.817 12287.39 0.00095412307 -0.022075022 -0.0036927763 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0842526 -1.7802478 -2.4517) to (3.0842526 1.7802478 2.4517) with tilt (-1.5619827e-09 3.2177465e-06 -1.2094056e-08) triclinic box = (-3.0842526 -1.7806942 -2.4517) to (3.0842526 1.7806942 2.4517) with tilt (-1.5619827e-09 3.2177465e-06 -1.2094056e-08) triclinic box = (-3.0842526 -1.7806942 -2.4523148) to (3.0842526 1.7806942 2.4523148) with tilt (-1.5619827e-09 3.2177465e-06 -1.2094056e-08) triclinic box = (-3.0842526 -1.7806942 -2.4523148) to (3.0842526 1.7806942 2.4523148) with tilt (-1.5623744e-09 3.2177465e-06 -1.2094056e-08) triclinic box = (-3.0842526 -1.7806942 -2.4523148) to (3.0842526 1.7806942 2.4523148) with tilt (-1.5623744e-09 3.2185534e-06 -1.2094056e-08) triclinic box = (-3.0842526 -1.7806942 -2.4523148) to (3.0842526 1.7806942 2.4523148) with tilt (-1.5623744e-09 3.2185534e-06 -1.2097088e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103578 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176251 estimated relative force accuracy = 3.6668419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.12448471 -4.3278047 9964.1781 9964.1991 11120.527 -0.00022591255 -0.049318901 -0.0031774772 -99.801548 9833.8792 9833.9 10975.107 -0.00022295835 -0.048673971 -0.0031359262 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0850258 -1.7806942 -2.4523148) to (3.0850258 1.7806942 2.4523148) with tilt (-1.5623744e-09 3.2185534e-06 -1.2097088e-08) triclinic box = (-3.0850258 -1.7811406 -2.4523148) to (3.0850258 1.7811406 2.4523148) with tilt (-1.5623744e-09 3.2185534e-06 -1.2097088e-08) triclinic box = (-3.0850258 -1.7811406 -2.4529296) to (3.0850258 1.7811406 2.4529296) with tilt (-1.5623744e-09 3.2185534e-06 -1.2097088e-08) triclinic box = (-3.0850258 -1.7811406 -2.4529296) to (3.0850258 1.7811406 2.4529296) with tilt (-1.5627661e-09 3.2185534e-06 -1.2097088e-08) triclinic box = (-3.0850258 -1.7811406 -2.4529296) to (3.0850258 1.7811406 2.4529296) with tilt (-1.5627661e-09 3.2193603e-06 -1.2097088e-08) triclinic box = (-3.0850258 -1.7811406 -2.4529296) to (3.0850258 1.7811406 2.4529296) with tilt (-1.5627661e-09 3.2193603e-06 -1.2100121e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102398 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180457 estimated relative force accuracy = 3.6681084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.11338066 -4.3278561 9028.9277 9028.9365 9795.4681 0.00031127719 -0.025487265 -0.0022489481 -99.802733 8910.8588 8910.8676 9667.3753 0.0003072067 -0.025153975 -0.0022195392 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.085799 -1.7811406 -2.4529296) to (3.085799 1.7811406 2.4529296) with tilt (-1.5627661e-09 3.2193603e-06 -1.2100121e-08) triclinic box = (-3.085799 -1.781587 -2.4529296) to (3.085799 1.781587 2.4529296) with tilt (-1.5627661e-09 3.2193603e-06 -1.2100121e-08) triclinic box = (-3.085799 -1.781587 -2.4535443) to (3.085799 1.781587 2.4535443) with tilt (-1.5627661e-09 3.2193603e-06 -1.2100121e-08) triclinic box = (-3.085799 -1.781587 -2.4535443) to (3.085799 1.781587 2.4535443) with tilt (-1.5631578e-09 3.2193603e-06 -1.2100121e-08) triclinic box = (-3.085799 -1.781587 -2.4535443) to (3.085799 1.781587 2.4535443) with tilt (-1.5631578e-09 3.2201671e-06 -1.2100121e-08) triclinic box = (-3.085799 -1.781587 -2.4535443) to (3.085799 1.781587 2.4535443) with tilt (-1.5631578e-09 3.2201671e-06 -1.2103153e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101219 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184669 estimated relative force accuracy = 3.6693769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.10227624 -4.3278958 8099.6212 8099.639 8475.6526 -0.0010651645 -0.03752619 0.000444512 -99.80365 7993.7046 7993.7222 8364.8187 -0.0010512356 -0.03703547 0.00043869923 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0865721 -1.781587 -2.4535443) to (3.0865721 1.781587 2.4535443) with tilt (-1.5631578e-09 3.2201671e-06 -1.2103153e-08) triclinic box = (-3.0865721 -1.7820334 -2.4535443) to (3.0865721 1.7820334 2.4535443) with tilt (-1.5631578e-09 3.2201671e-06 -1.2103153e-08) triclinic box = (-3.0865721 -1.7820334 -2.4541591) to (3.0865721 1.7820334 2.4541591) with tilt (-1.5631578e-09 3.2201671e-06 -1.2103153e-08) triclinic box = (-3.0865721 -1.7820334 -2.4541591) to (3.0865721 1.7820334 2.4541591) with tilt (-1.5635494e-09 3.2201671e-06 -1.2103153e-08) triclinic box = (-3.0865721 -1.7820334 -2.4541591) to (3.0865721 1.7820334 2.4541591) with tilt (-1.5635494e-09 3.220974e-06 -1.2103153e-08) triclinic box = (-3.0865721 -1.7820334 -2.4541591) to (3.0865721 1.7820334 2.4541591) with tilt (-1.5635494e-09 3.220974e-06 -1.2106186e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110004 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188888 estimated relative force accuracy = 3.6706476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.09117197 -4.327938 7173.4735 7173.4969 7159.2449 0.0010754496 -0.035610982 0.00015237473 -99.804622 7079.6679 7079.691 7065.6254 0.0010613862 -0.035145306 0.00015038217 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0873453 -1.7820334 -2.4541591) to (3.0873453 1.7820334 2.4541591) with tilt (-1.5635494e-09 3.220974e-06 -1.2106186e-08) triclinic box = (-3.0873453 -1.7824798 -2.4541591) to (3.0873453 1.7824798 2.4541591) with tilt (-1.5635494e-09 3.220974e-06 -1.2106186e-08) triclinic box = (-3.0873453 -1.7824798 -2.4547739) to (3.0873453 1.7824798 2.4547739) with tilt (-1.5635494e-09 3.220974e-06 -1.2106186e-08) triclinic box = (-3.0873453 -1.7824798 -2.4547739) to (3.0873453 1.7824798 2.4547739) with tilt (-1.5639411e-09 3.220974e-06 -1.2106186e-08) triclinic box = (-3.0873453 -1.7824798 -2.4547739) to (3.0873453 1.7824798 2.4547739) with tilt (-1.5639411e-09 3.2217808e-06 -1.2106186e-08) triclinic box = (-3.0873453 -1.7824798 -2.4547739) to (3.0873453 1.7824798 2.4547739) with tilt (-1.5639411e-09 3.2217808e-06 -1.2109219e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098862 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193115 estimated relative force accuracy = 3.6719203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.080068705 -4.3279734 6252.556 6252.5406 5846.9192 0.00050032849 -0.020997667 0.0012607027 -99.805438 6170.793 6170.7778 5770.4606 0.00049378583 -0.020723086 0.0012442169 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0881185 -1.7824798 -2.4547739) to (3.0881185 1.7824798 2.4547739) with tilt (-1.5639411e-09 3.2217808e-06 -1.2109219e-08) triclinic box = (-3.0881185 -1.7829262 -2.4547739) to (3.0881185 1.7829262 2.4547739) with tilt (-1.5639411e-09 3.2217808e-06 -1.2109219e-08) triclinic box = (-3.0881185 -1.7829262 -2.4553886) to (3.0881185 1.7829262 2.4553886) with tilt (-1.5639411e-09 3.2217808e-06 -1.2109219e-08) triclinic box = (-3.0881185 -1.7829262 -2.4553886) to (3.0881185 1.7829262 2.4553886) with tilt (-1.5643328e-09 3.2217808e-06 -1.2109219e-08) triclinic box = (-3.0881185 -1.7829262 -2.4553886) to (3.0881185 1.7829262 2.4553886) with tilt (-1.5643328e-09 3.2225877e-06 -1.2109219e-08) triclinic box = (-3.0881185 -1.7829262 -2.4553886) to (3.0881185 1.7829262 2.4553886) with tilt (-1.5643328e-09 3.2225877e-06 -1.2112251e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097683 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197348 estimated relative force accuracy = 3.6731952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.068966278 -4.3279988 5337.2415 5337.2392 4539.8391 0.00042273239 -0.041150633 0.0039848896 -99.806025 5267.4479 5267.4456 4480.4728 0.00041720444 -0.040612518 0.0039327803 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888917 -1.7829262 -2.4553886) to (3.0888917 1.7829262 2.4553886) with tilt (-1.5643328e-09 3.2225877e-06 -1.2112251e-08) triclinic box = (-3.0888917 -1.7833726 -2.4553886) to (3.0888917 1.7833726 2.4553886) with tilt (-1.5643328e-09 3.2225877e-06 -1.2112251e-08) triclinic box = (-3.0888917 -1.7833726 -2.4560034) to (3.0888917 1.7833726 2.4560034) with tilt (-1.5643328e-09 3.2225877e-06 -1.2112251e-08) triclinic box = (-3.0888917 -1.7833726 -2.4560034) to (3.0888917 1.7833726 2.4560034) with tilt (-1.5647244e-09 3.2225877e-06 -1.2112251e-08) triclinic box = (-3.0888917 -1.7833726 -2.4560034) to (3.0888917 1.7833726 2.4560034) with tilt (-1.5647244e-09 3.2233945e-06 -1.2112251e-08) triclinic box = (-3.0888917 -1.7833726 -2.4560034) to (3.0888917 1.7833726 2.4560034) with tilt (-1.5647244e-09 3.2233945e-06 -1.2115284e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201588 estimated relative force accuracy = 3.6744721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.057864545 -4.3280214 4426.1253 4426.1158 3236.6925 -0.005313361 -0.039463765 -0.0010926703 -99.806545 4368.246 4368.2366 3194.3671 -0.0052438796 -0.038947708 -0.0010783818 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0896649 -1.7833726 -2.4560034) to (3.0896649 1.7833726 2.4560034) with tilt (-1.5647244e-09 3.2233945e-06 -1.2115284e-08) triclinic box = (-3.0896649 -1.783819 -2.4560034) to (3.0896649 1.783819 2.4560034) with tilt (-1.5647244e-09 3.2233945e-06 -1.2115284e-08) triclinic box = (-3.0896649 -1.783819 -2.4566182) to (3.0896649 1.783819 2.4566182) with tilt (-1.5647244e-09 3.2233945e-06 -1.2115284e-08) triclinic box = (-3.0896649 -1.783819 -2.4566182) to (3.0896649 1.783819 2.4566182) with tilt (-1.5651161e-09 3.2233945e-06 -1.2115284e-08) triclinic box = (-3.0896649 -1.783819 -2.4566182) to (3.0896649 1.783819 2.4566182) with tilt (-1.5651161e-09 3.2242014e-06 -1.2115284e-08) triclinic box = (-3.0896649 -1.783819 -2.4566182) to (3.0896649 1.783819 2.4566182) with tilt (-1.5651161e-09 3.2242014e-06 -1.2118316e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095326 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205836 estimated relative force accuracy = 3.6757512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.046762282 -4.3280411 3519.0899 3519.0834 1937.647 0.0013096778 -0.025087566 -0.00063245037 -99.807 3473.0717 3473.0653 1912.3089 0.0012925514 -0.024759503 -0.00062417998 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0904381 -1.783819 -2.4566182) to (3.0904381 1.783819 2.4566182) with tilt (-1.5651161e-09 3.2242014e-06 -1.2118316e-08) triclinic box = (-3.0904381 -1.7842654 -2.4566182) to (3.0904381 1.7842654 2.4566182) with tilt (-1.5651161e-09 3.2242014e-06 -1.2118316e-08) triclinic box = (-3.0904381 -1.7842654 -2.4572329) to (3.0904381 1.7842654 2.4572329) with tilt (-1.5651161e-09 3.2242014e-06 -1.2118316e-08) triclinic box = (-3.0904381 -1.7842654 -2.4572329) to (3.0904381 1.7842654 2.4572329) with tilt (-1.5655078e-09 3.2242014e-06 -1.2118316e-08) triclinic box = (-3.0904381 -1.7842654 -2.4572329) to (3.0904381 1.7842654 2.4572329) with tilt (-1.5655078e-09 3.2250083e-06 -1.2118316e-08) triclinic box = (-3.0904381 -1.7842654 -2.4572329) to (3.0904381 1.7842654 2.4572329) with tilt (-1.5655078e-09 3.2250083e-06 -1.2121349e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094148 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001221009 estimated relative force accuracy = 3.6770323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.035661497 -4.3280542 2617.1577 2617.1668 642.6836 0.0029826947 -0.028055267 -0.0011825536 -99.807302 2582.9338 2582.9428 634.2794 0.0029436908 -0.027688396 -0.0011670896 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0912113 -1.7842654 -2.4572329) to (3.0912113 1.7842654 2.4572329) with tilt (-1.5655078e-09 3.2250083e-06 -1.2121349e-08) triclinic box = (-3.0912113 -1.7847118 -2.4572329) to (3.0912113 1.7847118 2.4572329) with tilt (-1.5655078e-09 3.2250083e-06 -1.2121349e-08) triclinic box = (-3.0912113 -1.7847118 -2.4578477) to (3.0912113 1.7847118 2.4578477) with tilt (-1.5655078e-09 3.2250083e-06 -1.2121349e-08) triclinic box = (-3.0912113 -1.7847118 -2.4578477) to (3.0912113 1.7847118 2.4578477) with tilt (-1.5658995e-09 3.2250083e-06 -1.2121349e-08) triclinic box = (-3.0912113 -1.7847118 -2.4578477) to (3.0912113 1.7847118 2.4578477) with tilt (-1.5658995e-09 3.2258151e-06 -1.2121349e-08) triclinic box = (-3.0912113 -1.7847118 -2.4578477) to (3.0912113 1.7847118 2.4578477) with tilt (-1.5658995e-09 3.2258151e-06 -1.2124382e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109297 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214351 estimated relative force accuracy = 3.6783155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.02456177 -4.3280586 1720.684 1720.6949 -647.69145 0.0041216892 -0.046019631 0.0042027589 -99.807404 1698.183 1698.1938 -639.22176 0.0040677909 -0.045417845 0.0041478006 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0919845 -1.7847118 -2.4578477) to (3.0919845 1.7847118 2.4578477) with tilt (-1.5658995e-09 3.2258151e-06 -1.2124382e-08) triclinic box = (-3.0919845 -1.7851582 -2.4578477) to (3.0919845 1.7851582 2.4578477) with tilt (-1.5658995e-09 3.2258151e-06 -1.2124382e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5658995e-09 3.2258151e-06 -1.2124382e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.2258151e-06 -1.2124382e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.226622e-06 -1.2124382e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.226622e-06 -1.2127414e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091792 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218619 estimated relative force accuracy = 3.6796009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.013462121 -4.3280626 827.51714 827.50889 -1933.457 0.0030910724 -0.016655617 3.0672214e-05 -99.807495 816.69592 816.68777 -1908.1737 0.0030506512 -0.016437816 3.0271121e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0927577 -1.7851582 -2.4584625) to (3.0927577 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.226622e-06 -1.2127414e-08) triclinic box = (-3.0927577 -1.7856046 -2.4584625) to (3.0927577 1.7856046 2.4584625) with tilt (-1.5662911e-09 3.226622e-06 -1.2127414e-08) triclinic box = (-3.0927577 -1.7856046 -2.4590773) to (3.0927577 1.7856046 2.4590773) with tilt (-1.5662911e-09 3.226622e-06 -1.2127414e-08) triclinic box = (-3.0927577 -1.7856046 -2.4590773) to (3.0927577 1.7856046 2.4590773) with tilt (-1.5666828e-09 3.226622e-06 -1.2127414e-08) triclinic box = (-3.0927577 -1.7856046 -2.4590773) to (3.0927577 1.7856046 2.4590773) with tilt (-1.5666828e-09 3.2274288e-06 -1.2127414e-08) triclinic box = (-3.0927577 -1.7856046 -2.4590773) to (3.0927577 1.7856046 2.4590773) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090614 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222894 estimated relative force accuracy = 3.6808883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.004326485 -4.3280595 -60.611979 -60.605923 -3216.3879 0.0005394534 -0.036582303 -0.0017031217 -99.807424 -59.819373 -59.813395 -3174.3281 0.00053239912 -0.036103926 -0.0016808505 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0935308 -1.7856046 -2.4590773) to (3.0935308 1.7856046 2.4590773) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0935308 -1.786051 -2.4590773) to (3.0935308 1.786051 2.4590773) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0935308 -1.786051 -2.459692) to (3.0935308 1.786051 2.459692) with tilt (-1.5666828e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0935308 -1.786051 -2.459692) to (3.0935308 1.786051 2.459692) with tilt (-1.5670745e-09 3.2274288e-06 -1.2130447e-08) triclinic box = (-3.0935308 -1.786051 -2.459692) to (3.0935308 1.786051 2.459692) with tilt (-1.5670745e-09 3.2282357e-06 -1.2130447e-08) triclinic box = (-3.0935308 -1.786051 -2.459692) to (3.0935308 1.786051 2.459692) with tilt (-1.5670745e-09 3.2282357e-06 -1.213348e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089436 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227176 estimated relative force accuracy = 3.6821778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0087357304 -4.3280514 -943.67249 -943.63433 -4494.0058 0.00094851246 -0.036520987 -0.0027447196 -99.807238 -931.33233 -931.29467 -4435.2389 0.00093610901 -0.036043412 -0.0027088276 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.094304 -1.786051 -2.459692) to (3.094304 1.786051 2.459692) with tilt (-1.5670745e-09 3.2282357e-06 -1.213348e-08) triclinic box = (-3.094304 -1.7864974 -2.459692) to (3.094304 1.7864974 2.459692) with tilt (-1.5670745e-09 3.2282357e-06 -1.213348e-08) triclinic box = (-3.094304 -1.7864974 -2.4603068) to (3.094304 1.7864974 2.4603068) with tilt (-1.5670745e-09 3.2282357e-06 -1.213348e-08) triclinic box = (-3.094304 -1.7864974 -2.4603068) to (3.094304 1.7864974 2.4603068) with tilt (-1.5674661e-09 3.2282357e-06 -1.213348e-08) triclinic box = (-3.094304 -1.7864974 -2.4603068) to (3.094304 1.7864974 2.4603068) with tilt (-1.5674661e-09 3.2290425e-06 -1.213348e-08) triclinic box = (-3.094304 -1.7864974 -2.4603068) to (3.094304 1.7864974 2.4603068) with tilt (-1.5674661e-09 3.2290425e-06 -1.2136512e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088259 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231465 estimated relative force accuracy = 3.6834695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.0198339 -4.3280274 -1818.7859 -1818.7674 -5764.4413 -0.0019689294 -0.028203015 -0.0011020485 -99.806684 -1795.0021 -1794.9839 -5689.0612 -0.0019431822 -0.027834212 -0.0010876373 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0950772 -1.7864974 -2.4603068) to (3.0950772 1.7864974 2.4603068) with tilt (-1.5674661e-09 3.2290425e-06 -1.2136512e-08) triclinic box = (-3.0950772 -1.7869438 -2.4603068) to (3.0950772 1.7869438 2.4603068) with tilt (-1.5674661e-09 3.2290425e-06 -1.2136512e-08) triclinic box = (-3.0950772 -1.7869438 -2.4609216) to (3.0950772 1.7869438 2.4609216) with tilt (-1.5674661e-09 3.2290425e-06 -1.2136512e-08) triclinic box = (-3.0950772 -1.7869438 -2.4609216) to (3.0950772 1.7869438 2.4609216) with tilt (-1.5678578e-09 3.2290425e-06 -1.2136512e-08) triclinic box = (-3.0950772 -1.7869438 -2.4609216) to (3.0950772 1.7869438 2.4609216) with tilt (-1.5678578e-09 3.2298494e-06 -1.2136512e-08) triclinic box = (-3.0950772 -1.7869438 -2.4609216) to (3.0950772 1.7869438 2.4609216) with tilt (-1.5678578e-09 3.2298494e-06 -1.2139545e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087082 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235761 estimated relative force accuracy = 3.6847632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.030931534 -4.3280074 -2693.0998 -2693.0954 -7034.623 0.00013046131 -0.027892526 0.0026148 -99.806222 -2657.8829 -2657.8786 -6942.6331 0.0001287553 -0.027527783 0.0025806069 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0958504 -1.7869438 -2.4609216) to (3.0958504 1.7869438 2.4609216) with tilt (-1.5678578e-09 3.2298494e-06 -1.2139545e-08) triclinic box = (-3.0958504 -1.7873902 -2.4609216) to (3.0958504 1.7873902 2.4609216) with tilt (-1.5678578e-09 3.2298494e-06 -1.2139545e-08) triclinic box = (-3.0958504 -1.7873902 -2.4615363) to (3.0958504 1.7873902 2.4615363) with tilt (-1.5678578e-09 3.2298494e-06 -1.2139545e-08) triclinic box = (-3.0958504 -1.7873902 -2.4615363) to (3.0958504 1.7873902 2.4615363) with tilt (-1.5682495e-09 3.2298494e-06 -1.2139545e-08) triclinic box = (-3.0958504 -1.7873902 -2.4615363) to (3.0958504 1.7873902 2.4615363) with tilt (-1.5682495e-09 3.2306563e-06 -1.2139545e-08) triclinic box = (-3.0958504 -1.7873902 -2.4615363) to (3.0958504 1.7873902 2.4615363) with tilt (-1.5682495e-09 3.2306563e-06 -1.2142577e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085905 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240064 estimated relative force accuracy = 3.686059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.042028249 -4.3279882 -3563.2563 -3563.2348 -8300.2567 -0.0012734901 -0.03952107 -0.0014724088 -99.80578 -3516.6605 -3516.6393 -8191.7164 -0.001256837 -0.039004264 -0.0014531545 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0966236 -1.7873902 -2.4615363) to (3.0966236 1.7873902 2.4615363) with tilt (-1.5682495e-09 3.2306563e-06 -1.2142577e-08) triclinic box = (-3.0966236 -1.7878366 -2.4615363) to (3.0966236 1.7878366 2.4615363) with tilt (-1.5682495e-09 3.2306563e-06 -1.2142577e-08) triclinic box = (-3.0966236 -1.7878366 -2.4621511) to (3.0966236 1.7878366 2.4621511) with tilt (-1.5682495e-09 3.2306563e-06 -1.2142577e-08) triclinic box = (-3.0966236 -1.7878366 -2.4621511) to (3.0966236 1.7878366 2.4621511) with tilt (-1.5686411e-09 3.2306563e-06 -1.2142577e-08) triclinic box = (-3.0966236 -1.7878366 -2.4621511) to (3.0966236 1.7878366 2.4621511) with tilt (-1.5686411e-09 3.2314631e-06 -1.2142577e-08) triclinic box = (-3.0966236 -1.7878366 -2.4621511) to (3.0966236 1.7878366 2.4621511) with tilt (-1.5686411e-09 3.2314631e-06 -1.214561e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084728 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244374 estimated relative force accuracy = 3.6873569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.053124082 -4.327954 -4427.8051 -4427.8176 -9560.9904 0.0019643372 -0.046810256 -0.0044339977 -99.804992 -4369.9039 -4369.9162 -9435.9639 0.00193865 -0.046198131 -0.0043760155 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973968 -1.7878366 -2.4621511) to (3.0973968 1.7878366 2.4621511) with tilt (-1.5686411e-09 3.2314631e-06 -1.214561e-08) triclinic box = (-3.0973968 -1.788283 -2.4621511) to (3.0973968 1.788283 2.4621511) with tilt (-1.5686411e-09 3.2314631e-06 -1.214561e-08) triclinic box = (-3.0973968 -1.788283 -2.4627659) to (3.0973968 1.788283 2.4627659) with tilt (-1.5686411e-09 3.2314631e-06 -1.214561e-08) triclinic box = (-3.0973968 -1.788283 -2.4627659) to (3.0973968 1.788283 2.4627659) with tilt (-1.5690328e-09 3.2314631e-06 -1.214561e-08) triclinic box = (-3.0973968 -1.788283 -2.4627659) to (3.0973968 1.788283 2.4627659) with tilt (-1.5690328e-09 3.23227e-06 -1.214561e-08) triclinic box = (-3.0973968 -1.788283 -2.4627659) to (3.0973968 1.788283 2.4627659) with tilt (-1.5690328e-09 3.23227e-06 -1.2148643e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083551 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248691 estimated relative force accuracy = 3.6886569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.064219252 -4.327921 -5289.0573 -5289.0356 -10818.303 -0.0015799837 -0.017145404 0.00057880021 -99.804231 -5219.8937 -5219.8723 -10676.835 -0.0015593226 -0.016921198 0.0005712314 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 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 | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.09817 -1.788283 -2.4627659) to (3.09817 1.788283 2.4627659) with tilt (-1.5690328e-09 3.23227e-06 -1.2148643e-08) triclinic box = (-3.09817 -1.7887294 -2.4627659) to (3.09817 1.7887294 2.4627659) with tilt (-1.5690328e-09 3.23227e-06 -1.2148643e-08) triclinic box = (-3.09817 -1.7887294 -2.4633806) to (3.09817 1.7887294 2.4633806) with tilt (-1.5690328e-09 3.23227e-06 -1.2148643e-08) triclinic box = (-3.09817 -1.7887294 -2.4633806) to (3.09817 1.7887294 2.4633806) with tilt (-1.5694245e-09 3.23227e-06 -1.2148643e-08) triclinic box = (-3.09817 -1.7887294 -2.4633806) to (3.09817 1.7887294 2.4633806) with tilt (-1.5694245e-09 3.2330768e-06 -1.2148643e-08) triclinic box = (-3.09817 -1.7887294 -2.4633806) to (3.09817 1.7887294 2.4633806) with tilt (-1.5694245e-09 3.2330768e-06 -1.2151675e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082374 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253015 estimated relative force accuracy = 3.689959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.075315848 -4.3278864 -6145.7063 -6145.7267 -12071.95 0.00072731205 -0.042088512 -0.00031418278 -99.803433 -6065.3405 -6065.3607 -11914.088 0.00071780118 -0.041538132 -0.0003100743 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0989432 -1.7887294 -2.4633806) to (3.0989432 1.7887294 2.4633806) with tilt (-1.5694245e-09 3.2330768e-06 -1.2151675e-08) triclinic box = (-3.0989432 -1.7891758 -2.4633806) to (3.0989432 1.7891758 2.4633806) with tilt (-1.5694245e-09 3.2330768e-06 -1.2151675e-08) triclinic box = (-3.0989432 -1.7891758 -2.4639954) to (3.0989432 1.7891758 2.4639954) with tilt (-1.5694245e-09 3.2330768e-06 -1.2151675e-08) triclinic box = (-3.0989432 -1.7891758 -2.4639954) to (3.0989432 1.7891758 2.4639954) with tilt (-1.5698162e-09 3.2330768e-06 -1.2151675e-08) triclinic box = (-3.0989432 -1.7891758 -2.4639954) to (3.0989432 1.7891758 2.4639954) with tilt (-1.5698162e-09 3.2338837e-06 -1.2151675e-08) triclinic box = (-3.0989432 -1.7891758 -2.4639954) to (3.0989432 1.7891758 2.4639954) with tilt (-1.5698162e-09 3.2338837e-06 -1.2154708e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081198 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257345 estimated relative force accuracy = 3.6912631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.086409313 -4.3278376 -6997.0387 -6997.0498 -13320.511 -0.00044169411 -0.037847281 0.00039224687 -99.802308 -6905.5403 -6905.5512 -13146.322 -0.00043591819 -0.037352362 0.00038711756 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0997164 -1.7891758 -2.4639954) to (3.0997164 1.7891758 2.4639954) with tilt (-1.5698162e-09 3.2338837e-06 -1.2154708e-08) triclinic box = (-3.0997164 -1.7896222 -2.4639954) to (3.0997164 1.7896222 2.4639954) with tilt (-1.5698162e-09 3.2338837e-06 -1.2154708e-08) triclinic box = (-3.0997164 -1.7896222 -2.4646102) to (3.0997164 1.7896222 2.4646102) with tilt (-1.5698162e-09 3.2338837e-06 -1.2154708e-08) triclinic box = (-3.0997164 -1.7896222 -2.4646102) to (3.0997164 1.7896222 2.4646102) with tilt (-1.5702078e-09 3.2338837e-06 -1.2154708e-08) triclinic box = (-3.0997164 -1.7896222 -2.4646102) to (3.0997164 1.7896222 2.4646102) with tilt (-1.5702078e-09 3.2346905e-06 -1.2154708e-08) triclinic box = (-3.0997164 -1.7896222 -2.4646102) to (3.0997164 1.7896222 2.4646102) with tilt (-1.5702078e-09 3.2346905e-06 -1.215774e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080021 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261683 estimated relative force accuracy = 3.6925694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.097502727 -4.3277906 -7845.0903 -7845.0851 -14565.488 -0.0010959268 -0.025259813 0.00063829524 -99.801223 -7742.5022 -7742.497 -14375.019 -0.0010815957 -0.024929497 0.00062994843 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004896 -1.7896222 -2.4646102) to (3.1004896 1.7896222 2.4646102) with tilt (-1.5702078e-09 3.2346905e-06 -1.215774e-08) triclinic box = (-3.1004896 -1.7900686 -2.4646102) to (3.1004896 1.7900686 2.4646102) with tilt (-1.5702078e-09 3.2346905e-06 -1.215774e-08) triclinic box = (-3.1004896 -1.7900686 -2.4652249) to (3.1004896 1.7900686 2.4652249) with tilt (-1.5702078e-09 3.2346905e-06 -1.215774e-08) triclinic box = (-3.1004896 -1.7900686 -2.4652249) to (3.1004896 1.7900686 2.4652249) with tilt (-1.5705995e-09 3.2346905e-06 -1.215774e-08) triclinic box = (-3.1004896 -1.7900686 -2.4652249) to (3.1004896 1.7900686 2.4652249) with tilt (-1.5705995e-09 3.2354974e-06 -1.215774e-08) triclinic box = (-3.1004896 -1.7900686 -2.4652249) to (3.1004896 1.7900686 2.4652249) with tilt (-1.5705995e-09 3.2354974e-06 -1.2160773e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078845 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266027 estimated relative force accuracy = 3.6938777e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.10859718 -4.327738 -8688.1046 -8688.1271 -15807.053 -0.0019273009 -0.031844839 0.0025106199 -99.80001 -8574.4926 -8574.5148 -15600.349 -0.0019020981 -0.031428413 0.0024777892 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1012627 -1.7900686 -2.4652249) to (3.1012627 1.7900686 2.4652249) with tilt (-1.5705995e-09 3.2354974e-06 -1.2160773e-08) triclinic box = (-3.1012627 -1.790515 -2.4652249) to (3.1012627 1.790515 2.4652249) with tilt (-1.5705995e-09 3.2354974e-06 -1.2160773e-08) triclinic box = (-3.1012627 -1.790515 -2.4658397) to (3.1012627 1.790515 2.4658397) with tilt (-1.5705995e-09 3.2354974e-06 -1.2160773e-08) triclinic box = (-3.1012627 -1.790515 -2.4658397) to (3.1012627 1.790515 2.4658397) with tilt (-1.5709912e-09 3.2354974e-06 -1.2160773e-08) triclinic box = (-3.1012627 -1.790515 -2.4658397) to (3.1012627 1.790515 2.4658397) with tilt (-1.5709912e-09 3.2363043e-06 -1.2160773e-08) triclinic box = (-3.1012627 -1.790515 -2.4658397) to (3.1012627 1.790515 2.4658397) with tilt (-1.5709912e-09 3.2363043e-06 -1.2163806e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077669 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270379 estimated relative force accuracy = 3.6951882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.11968892 -4.3276761 -9526.5879 -9526.5976 -17043.644 -0.00083329694 -0.029975551 -0.002390565 -99.798583 -9402.0113 -9402.0209 -16820.769 -0.00082240014 -0.029583569 -0.0023593042 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1020359 -1.790515 -2.4658397) to (3.1020359 1.790515 2.4658397) with tilt (-1.5709912e-09 3.2363043e-06 -1.2163806e-08) triclinic box = (-3.1020359 -1.7909614 -2.4658397) to (3.1020359 1.7909614 2.4658397) with tilt (-1.5709912e-09 3.2363043e-06 -1.2163806e-08) triclinic box = (-3.1020359 -1.7909614 -2.4664545) to (3.1020359 1.7909614 2.4664545) with tilt (-1.5709912e-09 3.2363043e-06 -1.2163806e-08) triclinic box = (-3.1020359 -1.7909614 -2.4664545) to (3.1020359 1.7909614 2.4664545) with tilt (-1.5713828e-09 3.2363043e-06 -1.2163806e-08) triclinic box = (-3.1020359 -1.7909614 -2.4664545) to (3.1020359 1.7909614 2.4664545) with tilt (-1.5713828e-09 3.2371111e-06 -1.2163806e-08) triclinic box = (-3.1020359 -1.7909614 -2.4664545) to (3.1020359 1.7909614 2.4664545) with tilt (-1.5713828e-09 3.2371111e-06 -1.2166838e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076493 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274737 estimated relative force accuracy = 3.6965007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.13078119 -4.3276128 -10361.245 -10361.282 -18276.56 0.00027984115 -0.02900826 -8.6107901e-05 -99.797123 -10225.753 -10225.791 -18037.562 0.00027618174 -0.028628927 -8.4981891e-05 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1028091 -1.7909614 -2.4664545) to (3.1028091 1.7909614 2.4664545) with tilt (-1.5713828e-09 3.2371111e-06 -1.2166838e-08) triclinic box = (-3.1028091 -1.7914078 -2.4664545) to (3.1028091 1.7914078 2.4664545) with tilt (-1.5713828e-09 3.2371111e-06 -1.2166838e-08) triclinic box = (-3.1028091 -1.7914078 -2.4670693) to (3.1028091 1.7914078 2.4670693) with tilt (-1.5713828e-09 3.2371111e-06 -1.2166838e-08) triclinic box = (-3.1028091 -1.7914078 -2.4670693) to (3.1028091 1.7914078 2.4670693) with tilt (-1.5717745e-09 3.2371111e-06 -1.2166838e-08) triclinic box = (-3.1028091 -1.7914078 -2.4670693) to (3.1028091 1.7914078 2.4670693) with tilt (-1.5717745e-09 3.237918e-06 -1.2166838e-08) triclinic box = (-3.1028091 -1.7914078 -2.4670693) to (3.1028091 1.7914078 2.4670693) with tilt (-1.5717745e-09 3.237918e-06 -1.2169871e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075317 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279103 estimated relative force accuracy = 3.6978153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.14187316 -4.3275442 -11191.165 -11191.175 -19505.712 0.00090232173 -0.038588297 -0.0011281522 -99.795541 -11044.821 -11044.831 -19250.641 0.00089052231 -0.038083688 -0.0011133997 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035823 -1.7914078 -2.4670693) to (3.1035823 1.7914078 2.4670693) with tilt (-1.5717745e-09 3.237918e-06 -1.2169871e-08) triclinic box = (-3.1035823 -1.7918542 -2.4670693) to (3.1035823 1.7918542 2.4670693) with tilt (-1.5717745e-09 3.237918e-06 -1.2169871e-08) triclinic box = (-3.1035823 -1.7918542 -2.467684) to (3.1035823 1.7918542 2.467684) with tilt (-1.5717745e-09 3.237918e-06 -1.2169871e-08) triclinic box = (-3.1035823 -1.7918542 -2.467684) to (3.1035823 1.7918542 2.467684) with tilt (-1.5721662e-09 3.237918e-06 -1.2169871e-08) triclinic box = (-3.1035823 -1.7918542 -2.467684) to (3.1035823 1.7918542 2.467684) with tilt (-1.5721662e-09 3.2387248e-06 -1.2169871e-08) triclinic box = (-3.1035823 -1.7918542 -2.467684) to (3.1035823 1.7918542 2.467684) with tilt (-1.5721662e-09 3.2387248e-06 -1.2172903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074142 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283475 estimated relative force accuracy = 3.699132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.15296386 -4.3274701 -12016.496 -12016.457 -20730.655 -0.00048920965 -0.027103517 6.302116e-05 -99.793832 -11859.359 -11859.321 -20459.566 -0.00048281239 -0.026749092 6.2197049e-05 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1043555 -1.7918542 -2.467684) to (3.1043555 1.7918542 2.467684) with tilt (-1.5721662e-09 3.2387248e-06 -1.2172903e-08) triclinic box = (-3.1043555 -1.7923006 -2.467684) to (3.1043555 1.7923006 2.467684) with tilt (-1.5721662e-09 3.2387248e-06 -1.2172903e-08) triclinic box = (-3.1043555 -1.7923006 -2.4682988) to (3.1043555 1.7923006 2.4682988) with tilt (-1.5721662e-09 3.2387248e-06 -1.2172903e-08) triclinic box = (-3.1043555 -1.7923006 -2.4682988) to (3.1043555 1.7923006 2.4682988) with tilt (-1.5725579e-09 3.2387248e-06 -1.2172903e-08) triclinic box = (-3.1043555 -1.7923006 -2.4682988) to (3.1043555 1.7923006 2.4682988) with tilt (-1.5725579e-09 3.2395317e-06 -1.2172903e-08) triclinic box = (-3.1043555 -1.7923006 -2.4682988) to (3.1043555 1.7923006 2.4682988) with tilt (-1.5725579e-09 3.2395317e-06 -1.2175936e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072966 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287854 estimated relative force accuracy = 3.7004507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.16405407 -4.3273908 -12837.921 -12837.915 -21951.656 0.0035063759 -0.006545515 0.003704332 -99.792003 -12670.043 -12670.037 -21664.6 0.003460524 -0.006459921 0.0036558914 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1051287 -1.7923006 -2.4682988) to (3.1051287 1.7923006 2.4682988) with tilt (-1.5725579e-09 3.2395317e-06 -1.2175936e-08) triclinic box = (-3.1051287 -1.792747 -2.4682988) to (3.1051287 1.792747 2.4682988) with tilt (-1.5725579e-09 3.2395317e-06 -1.2175936e-08) triclinic box = (-3.1051287 -1.792747 -2.4689136) to (3.1051287 1.792747 2.4689136) with tilt (-1.5725579e-09 3.2395317e-06 -1.2175936e-08) triclinic box = (-3.1051287 -1.792747 -2.4689136) to (3.1051287 1.792747 2.4689136) with tilt (-1.5729495e-09 3.2395317e-06 -1.2175936e-08) triclinic box = (-3.1051287 -1.792747 -2.4689136) to (3.1051287 1.792747 2.4689136) with tilt (-1.5729495e-09 3.2403386e-06 -1.2175936e-08) triclinic box = (-3.1051287 -1.792747 -2.4689136) to (3.1051287 1.792747 2.4689136) with tilt (-1.5729495e-09 3.2403386e-06 -1.2178969e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071791 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001229224 estimated relative force accuracy = 3.7017716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.17514346 -4.3273079 -13655.338 -13655.326 -23168.921 0.0043028415 -0.0282056 -0.00053275929 -99.790092 -13476.771 -13476.759 -22865.947 0.0042465744 -0.027836763 -0.00052579254 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1059019 -1.792747 -2.4689136) to (3.1059019 1.792747 2.4689136) with tilt (-1.5729495e-09 3.2403386e-06 -1.2178969e-08) triclinic box = (-3.1059019 -1.7931934 -2.4689136) to (3.1059019 1.7931934 2.4689136) with tilt (-1.5729495e-09 3.2403386e-06 -1.2178969e-08) triclinic box = (-3.1059019 -1.7931934 -2.4695283) to (3.1059019 1.7931934 2.4695283) with tilt (-1.5729495e-09 3.2403386e-06 -1.2178969e-08) triclinic box = (-3.1059019 -1.7931934 -2.4695283) to (3.1059019 1.7931934 2.4695283) with tilt (-1.5733412e-09 3.2403386e-06 -1.2178969e-08) triclinic box = (-3.1059019 -1.7931934 -2.4695283) to (3.1059019 1.7931934 2.4695283) with tilt (-1.5733412e-09 3.2411454e-06 -1.2178969e-08) triclinic box = (-3.1059019 -1.7931934 -2.4695283) to (3.1059019 1.7931934 2.4695283) with tilt (-1.5733412e-09 3.2411454e-06 -1.2182001e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070616 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012296633 estimated relative force accuracy = 3.7030945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.18623328 -4.3272186 -14468.087 -14468.059 -24382.029 -0.00077407492 -0.026745787 0.0012384982 -99.788033 -14278.892 -14278.864 -24063.192 -0.00076395255 -0.02639604 0.0012223027 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1066751 -1.7931934 -2.4695283) to (3.1066751 1.7931934 2.4695283) with tilt (-1.5733412e-09 3.2411454e-06 -1.2182001e-08) triclinic box = (-3.1066751 -1.7936398 -2.4695283) to (3.1066751 1.7936398 2.4695283) with tilt (-1.5733412e-09 3.2411454e-06 -1.2182001e-08) triclinic box = (-3.1066751 -1.7936398 -2.4701431) to (3.1066751 1.7936398 2.4701431) with tilt (-1.5733412e-09 3.2411454e-06 -1.2182001e-08) triclinic box = (-3.1066751 -1.7936398 -2.4701431) to (3.1066751 1.7936398 2.4701431) with tilt (-1.5737329e-09 3.2411454e-06 -1.2182001e-08) triclinic box = (-3.1066751 -1.7936398 -2.4701431) to (3.1066751 1.7936398 2.4701431) with tilt (-1.5737329e-09 3.2419523e-06 -1.2182001e-08) triclinic box = (-3.1066751 -1.7936398 -2.4701431) to (3.1066751 1.7936398 2.4701431) with tilt (-1.5737329e-09 3.2419523e-06 -1.2185034e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069441 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012301033 estimated relative force accuracy = 3.7044196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.19732197 -4.3271254 -15276.737 -15276.715 -25591.625 0.0030047243 -0.030839288 7.6391389e-05 -99.785882 -15076.967 -15076.946 -25256.971 0.0029654323 -0.030436011 7.539244e-05 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1074483 -1.7936398 -2.4701431) to (3.1074483 1.7936398 2.4701431) with tilt (-1.5737329e-09 3.2419523e-06 -1.2185034e-08) triclinic box = (-3.1074483 -1.7940862 -2.4701431) to (3.1074483 1.7940862 2.4701431) with tilt (-1.5737329e-09 3.2419523e-06 -1.2185034e-08) triclinic box = (-3.1074483 -1.7940862 -2.4707579) to (3.1074483 1.7940862 2.4707579) with tilt (-1.5737329e-09 3.2419523e-06 -1.2185034e-08) triclinic box = (-3.1074483 -1.7940862 -2.4707579) to (3.1074483 1.7940862 2.4707579) with tilt (-1.5741245e-09 3.2419523e-06 -1.2185034e-08) triclinic box = (-3.1074483 -1.7940862 -2.4707579) to (3.1074483 1.7940862 2.4707579) with tilt (-1.5741245e-09 3.2427591e-06 -1.2185034e-08) triclinic box = (-3.1074483 -1.7940862 -2.4707579) to (3.1074483 1.7940862 2.4707579) with tilt (-1.5741245e-09 3.2427591e-06 -1.2188067e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068266 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001230544 estimated relative force accuracy = 3.7057467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.208409 -4.3270277 -16081.646 -16081.676 -26797.001 0.0013481555 -0.045207722 0.001012826 -99.783631 -15871.351 -15871.38 -26446.584 0.0013305261 -0.044616553 0.00099958157 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1082214 -1.7940862 -2.4707579) to (3.1082214 1.7940862 2.4707579) with tilt (-1.5741245e-09 3.2427591e-06 -1.2188067e-08) triclinic box = (-3.1082214 -1.7945326 -2.4707579) to (3.1082214 1.7945326 2.4707579) with tilt (-1.5741245e-09 3.2427591e-06 -1.2188067e-08) triclinic box = (-3.1082214 -1.7945326 -2.4713726) to (3.1082214 1.7945326 2.4713726) with tilt (-1.5741245e-09 3.2427591e-06 -1.2188067e-08) triclinic box = (-3.1082214 -1.7945326 -2.4713726) to (3.1082214 1.7945326 2.4713726) with tilt (-1.5745162e-09 3.2427591e-06 -1.2188067e-08) triclinic box = (-3.1082214 -1.7945326 -2.4713726) to (3.1082214 1.7945326 2.4713726) with tilt (-1.5745162e-09 3.243566e-06 -1.2188067e-08) triclinic box = (-3.1082214 -1.7945326 -2.4713726) to (3.1082214 1.7945326 2.4713726) with tilt (-1.5745162e-09 3.243566e-06 -1.2191099e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31067091 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012309854 estimated relative force accuracy = 3.7070758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 551 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0.21949747 -4.3269226 -16881.506 -16881.522 -27998.552 0.0032300125 -0.031048621 -0.001536617 -99.781207 -16660.751 -16660.767 -27632.422 0.0031877745 -0.030642606 -0.0015165231 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 91.596667697523685092 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.0919845 -1.7945326 -2.4713726) to (3.0919845 1.7945326 2.4713726) with tilt (-1.5745162e-09 3.243566e-06 -1.2191099e-08) triclinic box = (-3.0919845 -1.7851582 -2.4713726) to (3.0919845 1.7851582 2.4713726) with tilt (-1.5745162e-09 3.243566e-06 -1.2191099e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5745162e-09 3.243566e-06 -1.2191099e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.243566e-06 -1.2191099e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.226622e-06 -1.2191099e-08) triclinic box = (-3.0919845 -1.7851582 -2.4584625) to (3.0919845 1.7851582 2.4584625) with tilt (-1.5662911e-09 3.226622e-06 -1.2127414e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091792 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218619 estimated relative force accuracy = 3.6796009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 551 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 551 0 -4.3280626 827.51714 827.50889 -1933.457 0.0030910758 -0.016655615 3.0677069e-05 -99.807495 816.69592 816.68777 -1908.1737 0.0030506546 -0.016437814 3.0275913e-05 558 0 -4.3280716 573.55357 573.56807 -816.11202 0.00044504859 -0.00472417 -0.0023384925 -99.807702 566.05336 566.06768 -805.43994 0.00043922881 -0.0046623933 -0.0023079127 Loop time of 0.012914 on 1 procs for 7 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8074948473596 -99.8077024435889 -99.8077024435889 Force two-norm initial, final = 3.5383957 1.8039593 Force max component initial, final = 3.0292734 1.283965 Final line search alpha, max atom move = 3.8029171e-08 4.8828125e-08 Iterations, force evaluations = 7 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027509 | 0.0027509 | 0.0027509 | 0.0 | 21.30 Bond | 8.429e-06 | 8.429e-06 | 8.429e-06 | 0.0 | 0.07 Kspace | 0.0034715 | 0.0034715 | 0.0034715 | 0.0 | 26.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003046 | 0.0003046 | 0.0003046 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.489e-06 | 3.489e-06 | 3.489e-06 | 0.0 | 0.03 Other | | 0.006375 | | | 49.37 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31091823 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218267 estimated relative force accuracy = 3.6794949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 558 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 558 0.030655259 -4.3280716 573.55352 573.56802 -821.3594 0.00044505215 -0.0048545745 -0.002359644 -99.807702 566.05331 566.06763 -810.61871 0.00043923232 -0.0047910925 -0.0023287876 580 0.0038930454 -4.3280771 115.80098 115.82031 -2882.5583 0.0011074857 -0.034209206 -0.0026766456 -99.807829 114.28668 114.30576 -2844.8638 0.0010930034 -0.033761861 -0.0026416438 Loop time of 0.00558767 on 1 procs for 22 steps with 10 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 = -99.8077024439934 -99.8078301288945 -99.8078287342932 Force two-norm initial, final = 1.5717911 0.21745255 Force max component initial, final = 0.70692708 0.08977576 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 40.43 Bond | 7.024e-06 | 7.024e-06 | 7.024e-06 | 0.0 | 0.13 Kspace | 0.0029922 | 0.0029922 | 0.0029922 | 0.0 | 53.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026914 | 0.00026914 | 0.00026914 | 0.0 | 4.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.049e-05 | | | 1.08 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-3.0772086 -1.7855551 -2.4574138) to (3.0772086 1.7855551 2.4574138) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0772086 -1.7766273 -2.4574138) to (3.0772086 1.7766273 2.4574138) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0772086 -1.7766273 -2.4451267) to (3.0772086 1.7766273 2.4451267) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0772086 -1.7766273 -2.4451267) to (3.0772086 1.7766273 2.4451267) with tilt (-8.8364833e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0772086 -1.7766273 -2.4451267) to (3.0772086 1.7766273 2.4451267) with tilt (-8.8364833e-10 3.1507272e-06 -1.2689932e-08) triclinic box = (-3.0772086 -1.7766273 -2.4451267) to (3.0772086 1.7766273 2.4451267) with tilt (-8.8364833e-10 3.1507272e-06 -1.2626483e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115405 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134257 estimated relative force accuracy = 3.6541956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.22477272 -4.3271284 18799.942 18799.898 23619.335 -0.00059485577 -0.037351375 0.006010581 -99.785952 18554.1 18554.057 23310.471 -0.000587077 -0.036862941 0.0059319822 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0779817 -1.7766273 -2.4451267) to (3.0779817 1.7766273 2.4451267) with tilt (-8.8364833e-10 3.1507272e-06 -1.2626483e-08) triclinic box = (-3.0779817 -1.7770737 -2.4451267) to (3.0779817 1.7770737 2.4451267) with tilt (-8.8364833e-10 3.1507272e-06 -1.2626483e-08) triclinic box = (-3.0779817 -1.7770737 -2.4457411) to (3.0779817 1.7770737 2.4457411) with tilt (-8.8364833e-10 3.1507272e-06 -1.2626483e-08) triclinic box = (-3.0779817 -1.7770737 -2.4457411) to (3.0779817 1.7770737 2.4457411) with tilt (-8.8387035e-10 3.1507272e-06 -1.2626483e-08) triclinic box = (-3.0779817 -1.7770737 -2.4457411) to (3.0779817 1.7770737 2.4457411) with tilt (-8.8387035e-10 3.1515189e-06 -1.2626483e-08) triclinic box = (-3.0779817 -1.7770737 -2.4457411) to (3.0779817 1.7770737 2.4457411) with tilt (-8.8387035e-10 3.1515189e-06 -1.2629655e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114224 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138391 estimated relative force accuracy = 3.6554405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.21366021 -4.3272031 17829.049 17829.021 22254.057 0.0035118713 -0.041171795 0.0031788573 -99.787674 17595.903 17595.876 21963.046 0.0034659475 -0.040633403 0.0031372882 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0787549 -1.7770737 -2.4457411) to (3.0787549 1.7770737 2.4457411) with tilt (-8.8387035e-10 3.1515189e-06 -1.2629655e-08) triclinic box = (-3.0787549 -1.7775201 -2.4457411) to (3.0787549 1.7775201 2.4457411) with tilt (-8.8387035e-10 3.1515189e-06 -1.2629655e-08) triclinic box = (-3.0787549 -1.7775201 -2.4463554) to (3.0787549 1.7775201 2.4463554) with tilt (-8.8387035e-10 3.1515189e-06 -1.2629655e-08) triclinic box = (-3.0787549 -1.7775201 -2.4463554) to (3.0787549 1.7775201 2.4463554) with tilt (-8.8409238e-10 3.1515189e-06 -1.2629655e-08) triclinic box = (-3.0787549 -1.7775201 -2.4463554) to (3.0787549 1.7775201 2.4463554) with tilt (-8.8409238e-10 3.1523105e-06 -1.2629655e-08) triclinic box = (-3.0787549 -1.7775201 -2.4463554) to (3.0787549 1.7775201 2.4463554) with tilt (-8.8409238e-10 3.1523105e-06 -1.2632828e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113044 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142533 estimated relative force accuracy = 3.6566876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.20254867 -4.3273005 16852.854 16852.881 20891.24 -0.0021130814 -0.024491089 -0.00089056517 -99.789922 16632.474 16632.5 20618.051 -0.0020854492 -0.024170825 -0.00087891949 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795281 -1.7775201 -2.4463554) to (3.0795281 1.7775201 2.4463554) with tilt (-8.8409238e-10 3.1523105e-06 -1.2632828e-08) triclinic box = (-3.0795281 -1.7779665 -2.4463554) to (3.0795281 1.7779665 2.4463554) with tilt (-8.8409238e-10 3.1523105e-06 -1.2632828e-08) triclinic box = (-3.0795281 -1.7779665 -2.4469698) to (3.0795281 1.7779665 2.4469698) with tilt (-8.8409238e-10 3.1523105e-06 -1.2632828e-08) triclinic box = (-3.0795281 -1.7779665 -2.4469698) to (3.0795281 1.7779665 2.4469698) with tilt (-8.843144e-10 3.1523105e-06 -1.2632828e-08) triclinic box = (-3.0795281 -1.7779665 -2.4469698) to (3.0795281 1.7779665 2.4469698) with tilt (-8.843144e-10 3.1531022e-06 -1.2632828e-08) triclinic box = (-3.0795281 -1.7779665 -2.4469698) to (3.0795281 1.7779665 2.4469698) with tilt (-8.843144e-10 3.1531022e-06 -1.2636e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111863 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146681 estimated relative force accuracy = 3.6579368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.19144029 -4.3273911 15881.664 15881.69 19533.28 0.0025804437 -0.02410235 -0.0010226623 -99.79201 15673.984 15674.01 19277.848 0.0025467 -0.02378717 -0.0010092892 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0803012 -1.7779665 -2.4469698) to (3.0803012 1.7779665 2.4469698) with tilt (-8.843144e-10 3.1531022e-06 -1.2636e-08) triclinic box = (-3.0803012 -1.7784129 -2.4469698) to (3.0803012 1.7784129 2.4469698) with tilt (-8.843144e-10 3.1531022e-06 -1.2636e-08) triclinic box = (-3.0803012 -1.7784129 -2.4475841) to (3.0803012 1.7784129 2.4475841) with tilt (-8.843144e-10 3.1531022e-06 -1.2636e-08) triclinic box = (-3.0803012 -1.7784129 -2.4475841) to (3.0803012 1.7784129 2.4475841) with tilt (-8.8453642e-10 3.1531022e-06 -1.2636e-08) triclinic box = (-3.0803012 -1.7784129 -2.4475841) to (3.0803012 1.7784129 2.4475841) with tilt (-8.8453642e-10 3.1538938e-06 -1.2636e-08) triclinic box = (-3.0803012 -1.7784129 -2.4475841) to (3.0803012 1.7784129 2.4475841) with tilt (-8.8453642e-10 3.1538938e-06 -1.2639173e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110683 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012150836 estimated relative force accuracy = 3.6591881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.18033047 -4.3274687 14916.041 14916.033 18179.79 -0.0036551104 -0.053016222 0.0022552386 -99.7938 14720.988 14720.98 17942.058 -0.0036073135 -0.052322943 0.0022257475 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810744 -1.7784129 -2.4475841) to (3.0810744 1.7784129 2.4475841) with tilt (-8.8453642e-10 3.1538938e-06 -1.2639173e-08) triclinic box = (-3.0810744 -1.7788593 -2.4475841) to (3.0810744 1.7788593 2.4475841) with tilt (-8.8453642e-10 3.1538938e-06 -1.2639173e-08) triclinic box = (-3.0810744 -1.7788593 -2.4481985) to (3.0810744 1.7788593 2.4481985) with tilt (-8.8453642e-10 3.1538938e-06 -1.2639173e-08) triclinic box = (-3.0810744 -1.7788593 -2.4481985) to (3.0810744 1.7788593 2.4481985) with tilt (-8.8475844e-10 3.1538938e-06 -1.2639173e-08) triclinic box = (-3.0810744 -1.7788593 -2.4481985) to (3.0810744 1.7788593 2.4481985) with tilt (-8.8475844e-10 3.1546854e-06 -1.2639173e-08) triclinic box = (-3.0810744 -1.7788593 -2.4481985) to (3.0810744 1.7788593 2.4481985) with tilt (-8.8475844e-10 3.1546854e-06 -1.2642345e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109503 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012154998 estimated relative force accuracy = 3.6604415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.16922154 -4.3275505 13954.818 13954.821 16830.279 -0.0034256867 -0.016511608 0.0030698843 -99.795686 13772.334 13772.338 16610.193 -0.0033808899 -0.01629569 0.0030297403 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818476 -1.7788593 -2.4481985) to (3.0818476 1.7788593 2.4481985) with tilt (-8.8475844e-10 3.1546854e-06 -1.2642345e-08) triclinic box = (-3.0818476 -1.7793057 -2.4481985) to (3.0818476 1.7793057 2.4481985) with tilt (-8.8475844e-10 3.1546854e-06 -1.2642345e-08) triclinic box = (-3.0818476 -1.7793057 -2.4488128) to (3.0818476 1.7793057 2.4488128) with tilt (-8.8475844e-10 3.1546854e-06 -1.2642345e-08) triclinic box = (-3.0818476 -1.7793057 -2.4488128) to (3.0818476 1.7793057 2.4488128) with tilt (-8.8498047e-10 3.1546854e-06 -1.2642345e-08) triclinic box = (-3.0818476 -1.7793057 -2.4488128) to (3.0818476 1.7793057 2.4488128) with tilt (-8.8498047e-10 3.1554771e-06 -1.2642345e-08) triclinic box = (-3.0818476 -1.7793057 -2.4488128) to (3.0818476 1.7793057 2.4488128) with tilt (-8.8498047e-10 3.1554771e-06 -1.2645518e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108324 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159167 estimated relative force accuracy = 3.661697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.15811273 -4.3276248 12998.437 12998.443 15485.692 0.00083677717 -0.040071169 -0.0039324136 -99.7974 12828.46 12828.466 15283.19 0.00082583486 -0.039547169 -0.0038809905 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826207 -1.7793057 -2.4488128) to (3.0826207 1.7793057 2.4488128) with tilt (-8.8498047e-10 3.1554771e-06 -1.2645518e-08) triclinic box = (-3.0826207 -1.779752 -2.4488128) to (3.0826207 1.779752 2.4488128) with tilt (-8.8498047e-10 3.1554771e-06 -1.2645518e-08) triclinic box = (-3.0826207 -1.779752 -2.4494272) to (3.0826207 1.779752 2.4494272) with tilt (-8.8498047e-10 3.1554771e-06 -1.2645518e-08) triclinic box = (-3.0826207 -1.779752 -2.4494272) to (3.0826207 1.779752 2.4494272) with tilt (-8.8520249e-10 3.1554771e-06 -1.2645518e-08) triclinic box = (-3.0826207 -1.779752 -2.4494272) to (3.0826207 1.779752 2.4494272) with tilt (-8.8520249e-10 3.1562687e-06 -1.2645518e-08) triclinic box = (-3.0826207 -1.779752 -2.4494272) to (3.0826207 1.779752 2.4494272) with tilt (-8.8520249e-10 3.1562687e-06 -1.264869e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107144 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163343 estimated relative force accuracy = 3.6629547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.14700564 -4.3276889 12047.333 12047.269 14145.493 0.00091667713 -0.024960335 0.0017834381 -99.798878 11889.793 11889.73 13960.517 0.00090468998 -0.024633935 0.0017601165 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0833939 -1.779752 -2.4494272) to (3.0833939 1.779752 2.4494272) with tilt (-8.8520249e-10 3.1562687e-06 -1.264869e-08) triclinic box = (-3.0833939 -1.7801984 -2.4494272) to (3.0833939 1.7801984 2.4494272) with tilt (-8.8520249e-10 3.1562687e-06 -1.264869e-08) triclinic box = (-3.0833939 -1.7801984 -2.4500416) to (3.0833939 1.7801984 2.4500416) with tilt (-8.8520249e-10 3.1562687e-06 -1.264869e-08) triclinic box = (-3.0833939 -1.7801984 -2.4500416) to (3.0833939 1.7801984 2.4500416) with tilt (-8.8542451e-10 3.1562687e-06 -1.264869e-08) triclinic box = (-3.0833939 -1.7801984 -2.4500416) to (3.0833939 1.7801984 2.4500416) with tilt (-8.8542451e-10 3.1570604e-06 -1.264869e-08) triclinic box = (-3.0833939 -1.7801984 -2.4500416) to (3.0833939 1.7801984 2.4500416) with tilt (-8.8542451e-10 3.1570604e-06 -1.2651863e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105965 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167526 estimated relative force accuracy = 3.6642144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.13589914 -4.3277507 11101.053 11101.054 12809.339 0.00064801701 -0.027345882 0.0043507573 -99.800304 10955.887 10955.888 12641.835 0.00063954307 -0.026988287 0.0042938636 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841671 -1.7801984 -2.4500416) to (3.0841671 1.7801984 2.4500416) with tilt (-8.8542451e-10 3.1570604e-06 -1.2651863e-08) triclinic box = (-3.0841671 -1.7806448 -2.4500416) to (3.0841671 1.7806448 2.4500416) with tilt (-8.8542451e-10 3.1570604e-06 -1.2651863e-08) triclinic box = (-3.0841671 -1.7806448 -2.4506559) to (3.0841671 1.7806448 2.4506559) with tilt (-8.8542451e-10 3.1570604e-06 -1.2651863e-08) triclinic box = (-3.0841671 -1.7806448 -2.4506559) to (3.0841671 1.7806448 2.4506559) with tilt (-8.8564653e-10 3.1570604e-06 -1.2651863e-08) triclinic box = (-3.0841671 -1.7806448 -2.4506559) to (3.0841671 1.7806448 2.4506559) with tilt (-8.8564653e-10 3.157852e-06 -1.2651863e-08) triclinic box = (-3.0841671 -1.7806448 -2.4506559) to (3.0841671 1.7806448 2.4506559) with tilt (-8.8564653e-10 3.157852e-06 -1.2655035e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104785 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171716 estimated relative force accuracy = 3.6654762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.12479099 -4.327808 10159.582 10159.54 11478.202 0.001199592 -0.040123631 0.0020831856 -99.801624 10026.727 10026.686 11328.104 0.0011839052 -0.039598945 0.0020559443 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0849402 -1.7806448 -2.4506559) to (3.0849402 1.7806448 2.4506559) with tilt (-8.8564653e-10 3.157852e-06 -1.2655035e-08) triclinic box = (-3.0849402 -1.7810912 -2.4506559) to (3.0849402 1.7810912 2.4506559) with tilt (-8.8564653e-10 3.157852e-06 -1.2655035e-08) triclinic box = (-3.0849402 -1.7810912 -2.4512703) to (3.0849402 1.7810912 2.4512703) with tilt (-8.8564653e-10 3.157852e-06 -1.2655035e-08) triclinic box = (-3.0849402 -1.7810912 -2.4512703) to (3.0849402 1.7810912 2.4512703) with tilt (-8.8586855e-10 3.157852e-06 -1.2655035e-08) triclinic box = (-3.0849402 -1.7810912 -2.4512703) to (3.0849402 1.7810912 2.4512703) with tilt (-8.8586855e-10 3.1586436e-06 -1.2655035e-08) triclinic box = (-3.0849402 -1.7810912 -2.4512703) to (3.0849402 1.7810912 2.4512703) with tilt (-8.8586855e-10 3.1586436e-06 -1.2658208e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103606 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012175913 estimated relative force accuracy = 3.6667401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.1136867 -4.3278607 9222.1496 9222.1463 10150.948 0.0019923305 -0.019027019 0.0030441927 -99.80284 9101.554 9101.5508 10018.206 0.0019662773 -0.018778207 0.0030043846 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857134 -1.7810912 -2.4512703) to (3.0857134 1.7810912 2.4512703) with tilt (-8.8586855e-10 3.1586436e-06 -1.2658208e-08) triclinic box = (-3.0857134 -1.7815376 -2.4512703) to (3.0857134 1.7815376 2.4512703) with tilt (-8.8586855e-10 3.1586436e-06 -1.2658208e-08) triclinic box = (-3.0857134 -1.7815376 -2.4518846) to (3.0857134 1.7815376 2.4518846) with tilt (-8.8586855e-10 3.1586436e-06 -1.2658208e-08) triclinic box = (-3.0857134 -1.7815376 -2.4518846) to (3.0857134 1.7815376 2.4518846) with tilt (-8.8609058e-10 3.1586436e-06 -1.2658208e-08) triclinic box = (-3.0857134 -1.7815376 -2.4518846) to (3.0857134 1.7815376 2.4518846) with tilt (-8.8609058e-10 3.1594353e-06 -1.2658208e-08) triclinic box = (-3.0857134 -1.7815376 -2.4518846) to (3.0857134 1.7815376 2.4518846) with tilt (-8.8609058e-10 3.1594353e-06 -1.266138e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102427 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180117 estimated relative force accuracy = 3.6680062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.10258147 -4.3279022 8291.1343 8291.1278 8828.4342 -0.0025356999 -0.024615317 -0.0035575574 -99.803796 8182.7134 8182.7069 8712.9872 -0.0025025412 -0.024293429 -0.0035110362 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0864866 -1.7815376 -2.4518846) to (3.0864866 1.7815376 2.4518846) with tilt (-8.8609058e-10 3.1594353e-06 -1.266138e-08) triclinic box = (-3.0864866 -1.781984 -2.4518846) to (3.0864866 1.781984 2.4518846) with tilt (-8.8609058e-10 3.1594353e-06 -1.266138e-08) triclinic box = (-3.0864866 -1.781984 -2.452499) to (3.0864866 1.781984 2.452499) with tilt (-8.8609058e-10 3.1594353e-06 -1.266138e-08) triclinic box = (-3.0864866 -1.781984 -2.452499) to (3.0864866 1.781984 2.452499) with tilt (-8.863126e-10 3.1594353e-06 -1.266138e-08) triclinic box = (-3.0864866 -1.781984 -2.452499) to (3.0864866 1.781984 2.452499) with tilt (-8.863126e-10 3.1602269e-06 -1.266138e-08) triclinic box = (-3.0864866 -1.781984 -2.452499) to (3.0864866 1.781984 2.452499) with tilt (-8.863126e-10 3.1602269e-06 -1.2664553e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101248 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184328 estimated relative force accuracy = 3.6692743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.091476164 -4.3279449 7363.6216 7363.6012 7509.9881 -0.0016547331 -0.038211382 -0.0037036266 -99.804781 7267.3295 7267.3094 7411.7819 -0.0016330946 -0.037711702 -0.0036551953 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0872597 -1.781984 -2.452499) to (3.0872597 1.781984 2.452499) with tilt (-8.863126e-10 3.1602269e-06 -1.2664553e-08) triclinic box = (-3.0872597 -1.7824304 -2.452499) to (3.0872597 1.7824304 2.452499) with tilt (-8.863126e-10 3.1602269e-06 -1.2664553e-08) triclinic box = (-3.0872597 -1.7824304 -2.4531133) to (3.0872597 1.7824304 2.4531133) with tilt (-8.863126e-10 3.1602269e-06 -1.2664553e-08) triclinic box = (-3.0872597 -1.7824304 -2.4531133) to (3.0872597 1.7824304 2.4531133) with tilt (-8.8653462e-10 3.1602269e-06 -1.2664553e-08) triclinic box = (-3.0872597 -1.7824304 -2.4531133) to (3.0872597 1.7824304 2.4531133) with tilt (-8.8653462e-10 3.1610186e-06 -1.2664553e-08) triclinic box = (-3.0872597 -1.7824304 -2.4531133) to (3.0872597 1.7824304 2.4531133) with tilt (-8.8653462e-10 3.1610186e-06 -1.2667725e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110007 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188546 estimated relative force accuracy = 3.6705445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.080372375 -4.3279813 6440.8752 6440.8784 6195.91 -0.0019806807 -0.017413969 -0.00026504639 -99.805621 6356.6496 6356.6527 6114.8877 -0.0019547799 -0.017186251 -0.00026158045 Loop time of 5.11e-07 on 1 procs for 0 steps with 10 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880329 -1.7824304 -2.4531133) to (3.0880329 1.7824304 2.4531133) with tilt (-8.8653462e-10 3.1610186e-06 -1.2667725e-08) triclinic box = (-3.0880329 -1.7828768 -2.4531133) to (3.0880329 1.7828768 2.4531133) with tilt (-8.8653462e-10 3.1610186e-06 -1.2667725e-08) triclinic box = (-3.0880329 -1.7828768 -2.4537277) to (3.0880329 1.7828768 2.4537277) with tilt (-8.8653462e-10 3.1610186e-06 -1.2667725e-08) triclinic box = (-3.0880329 -1.7828768 -2.4537277) to (3.0880329 1.7828768 2.4537277) with tilt (-8.8675664e-10 3.1610186e-06 -1.2667725e-08) triclinic box = (-3.0880329 -1.7828768 -2.4537277) to (3.0880329 1.7828768 2.4537277) with tilt (-8.8675664e-10 3.1618102e-06 -1.2667725e-08) triclinic box = (-3.0880329 -1.7828768 -2.4537277) to (3.0880329 1.7828768 2.4537277) with tilt (-8.8675664e-10 3.1618102e-06 -1.2670898e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098891 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012192771 estimated relative force accuracy = 3.6718169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.069269081 -4.3280079 5523.6658 5523.6317 4886.394 -0.00028561626 -0.03607434 0.0039545539 -99.806235 5451.4343 5451.4006 4822.4959 -0.00028188134 -0.035602605 0.0039028413 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888061 -1.7828768 -2.4537277) to (3.0888061 1.7828768 2.4537277) with tilt (-8.8675664e-10 3.1618102e-06 -1.2670898e-08) triclinic box = (-3.0888061 -1.7833232 -2.4537277) to (3.0888061 1.7833232 2.4537277) with tilt (-8.8675664e-10 3.1618102e-06 -1.2670898e-08) triclinic box = (-3.0888061 -1.7833232 -2.454342) to (3.0888061 1.7833232 2.454342) with tilt (-8.8675664e-10 3.1618102e-06 -1.2670898e-08) triclinic box = (-3.0888061 -1.7833232 -2.454342) to (3.0888061 1.7833232 2.454342) with tilt (-8.8697866e-10 3.1618102e-06 -1.2670898e-08) triclinic box = (-3.0888061 -1.7833232 -2.454342) to (3.0888061 1.7833232 2.454342) with tilt (-8.8697866e-10 3.1626018e-06 -1.2670898e-08) triclinic box = (-3.0888061 -1.7833232 -2.454342) to (3.0888061 1.7833232 2.454342) with tilt (-8.8697866e-10 3.1626018e-06 -1.267407e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097713 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197003 estimated relative force accuracy = 3.6730913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.058166135 -4.3280309 4611.0374 4611.0212 3580.941 -0.0019882127 -0.038776433 0.0041583061 -99.806764 4550.7401 4550.7241 3534.114 -0.0019622134 -0.038269364 0.004103929 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0895792 -1.7833232 -2.454342) to (3.0895792 1.7833232 2.454342) with tilt (-8.8697866e-10 3.1626018e-06 -1.267407e-08) triclinic box = (-3.0895792 -1.7837695 -2.454342) to (3.0895792 1.7837695 2.454342) with tilt (-8.8697866e-10 3.1626018e-06 -1.267407e-08) triclinic box = (-3.0895792 -1.7837695 -2.4549564) to (3.0895792 1.7837695 2.4549564) with tilt (-8.8697866e-10 3.1626018e-06 -1.267407e-08) triclinic box = (-3.0895792 -1.7837695 -2.4549564) to (3.0895792 1.7837695 2.4549564) with tilt (-8.8720069e-10 3.1626018e-06 -1.267407e-08) triclinic box = (-3.0895792 -1.7837695 -2.4549564) to (3.0895792 1.7837695 2.4549564) with tilt (-8.8720069e-10 3.1633935e-06 -1.267407e-08) triclinic box = (-3.0895792 -1.7837695 -2.4549564) to (3.0895792 1.7837695 2.4549564) with tilt (-8.8720069e-10 3.1633935e-06 -1.2677243e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096535 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201242 estimated relative force accuracy = 3.6743678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.047063597 -4.3280526 3702.413 3702.3928 2279.6934 0.00082259711 -0.037545649 -0.0013275793 -99.807265 3653.9975 3653.9776 2249.8824 0.00081184023 -0.037054674 -0.0013102189 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0903524 -1.7837695 -2.4549564) to (3.0903524 1.7837695 2.4549564) with tilt (-8.8720069e-10 3.1633935e-06 -1.2677243e-08) triclinic box = (-3.0903524 -1.7842159 -2.4549564) to (3.0903524 1.7842159 2.4549564) with tilt (-8.8720069e-10 3.1633935e-06 -1.2677243e-08) triclinic box = (-3.0903524 -1.7842159 -2.4555707) to (3.0903524 1.7842159 2.4555707) with tilt (-8.8720069e-10 3.1633935e-06 -1.2677243e-08) triclinic box = (-3.0903524 -1.7842159 -2.4555707) to (3.0903524 1.7842159 2.4555707) with tilt (-8.8742271e-10 3.1633935e-06 -1.2677243e-08) triclinic box = (-3.0903524 -1.7842159 -2.4555707) to (3.0903524 1.7842159 2.4555707) with tilt (-8.8742271e-10 3.1641851e-06 -1.2677243e-08) triclinic box = (-3.0903524 -1.7842159 -2.4555707) to (3.0903524 1.7842159 2.4555707) with tilt (-8.8742271e-10 3.1641851e-06 -1.2680415e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095357 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205488 estimated relative force accuracy = 3.6756465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.035962007 -4.3280671 2798.6442 2798.6671 982.90515 0.0023568841 -0.026230261 0.004585194 -99.807598 2762.0471 2762.0697 970.05196 0.0023260638 -0.025887254 0.0045252346 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911256 -1.7842159 -2.4555707) to (3.0911256 1.7842159 2.4555707) with tilt (-8.8742271e-10 3.1641851e-06 -1.2680415e-08) triclinic box = (-3.0911256 -1.7846623 -2.4555707) to (3.0911256 1.7846623 2.4555707) with tilt (-8.8742271e-10 3.1641851e-06 -1.2680415e-08) triclinic box = (-3.0911256 -1.7846623 -2.4561851) to (3.0911256 1.7846623 2.4561851) with tilt (-8.8742271e-10 3.1641851e-06 -1.2680415e-08) triclinic box = (-3.0911256 -1.7846623 -2.4561851) to (3.0911256 1.7846623 2.4561851) with tilt (-8.8764473e-10 3.1641851e-06 -1.2680415e-08) triclinic box = (-3.0911256 -1.7846623 -2.4561851) to (3.0911256 1.7846623 2.4561851) with tilt (-8.8764473e-10 3.1649768e-06 -1.2680415e-08) triclinic box = (-3.0911256 -1.7846623 -2.4561851) to (3.0911256 1.7846623 2.4561851) with tilt (-8.8764473e-10 3.1649768e-06 -1.2683587e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094179 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012209741 estimated relative force accuracy = 3.6769272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.024861498 -4.3280719 1900.3787 1900.3892 -309.76243 -4.6286417e-05 -0.023399431 0.00072660695 -99.80771 1875.528 1875.5383 -305.71175 -4.5681142e-05 -0.023093443 0.0007171053 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0918987 -1.7846623 -2.4561851) to (3.0918987 1.7846623 2.4561851) with tilt (-8.8764473e-10 3.1649768e-06 -1.2683587e-08) triclinic box = (-3.0918987 -1.7851087 -2.4561851) to (3.0918987 1.7851087 2.4561851) with tilt (-8.8764473e-10 3.1649768e-06 -1.2683587e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8764473e-10 3.1649768e-06 -1.2683587e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1649768e-06 -1.2683587e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1657684e-06 -1.2683587e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1657684e-06 -1.268676e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093001 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214001 estimated relative force accuracy = 3.67821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.013760392 -4.3280779 1005.7932 1005.7775 -1598.2657 -0.0022838234 -0.03963462 0.00065282311 -99.807847 992.64075 992.62518 -1577.3656 -0.0022539585 -0.039116329 0.00064428631 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926719 -1.7851087 -2.4567994) to (3.0926719 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1657684e-06 -1.268676e-08) triclinic box = (-3.0926719 -1.7855551 -2.4567994) to (3.0926719 1.7855551 2.4567994) with tilt (-8.8786675e-10 3.1657684e-06 -1.268676e-08) triclinic box = (-3.0926719 -1.7855551 -2.4574138) to (3.0926719 1.7855551 2.4574138) with tilt (-8.8786675e-10 3.1657684e-06 -1.268676e-08) triclinic box = (-3.0926719 -1.7855551 -2.4574138) to (3.0926719 1.7855551 2.4574138) with tilt (-8.8808878e-10 3.1657684e-06 -1.268676e-08) triclinic box = (-3.0926719 -1.7855551 -2.4574138) to (3.0926719 1.7855551 2.4574138) with tilt (-8.8808878e-10 3.16656e-06 -1.268676e-08) triclinic box = (-3.0926719 -1.7855551 -2.4574138) to (3.0926719 1.7855551 2.4574138) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091823 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218267 estimated relative force accuracy = 3.6794949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0038930454 -4.3280771 115.80098 115.82031 -2882.5583 0.0011074853 -0.034209204 -0.0026766459 -99.807829 114.28668 114.30576 -2844.8638 0.001093003 -0.033761859 -0.0026416441 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934451 -1.7855551 -2.4574138) to (3.0934451 1.7855551 2.4574138) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0934451 -1.7860015 -2.4574138) to (3.0934451 1.7860015 2.4574138) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0934451 -1.7860015 -2.4580281) to (3.0934451 1.7860015 2.4580281) with tilt (-8.8808878e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0934451 -1.7860015 -2.4580281) to (3.0934451 1.7860015 2.4580281) with tilt (-8.883108e-10 3.16656e-06 -1.2689932e-08) triclinic box = (-3.0934451 -1.7860015 -2.4580281) to (3.0934451 1.7860015 2.4580281) with tilt (-8.883108e-10 3.1673517e-06 -1.2689932e-08) triclinic box = (-3.0934451 -1.7860015 -2.4580281) to (3.0934451 1.7860015 2.4580281) with tilt (-8.883108e-10 3.1673517e-06 -1.2693105e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090646 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222541 estimated relative force accuracy = 3.6807819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.0084383817 -4.3280683 -768.77016 -768.7629 -4162.5554 0.00015961327 -0.031796022 0.00029395385 -99.807627 -758.71715 -758.70999 -4108.1228 0.00015752605 -0.031380234 0.0002901099 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942183 -1.7860015 -2.4580281) to (3.0942183 1.7860015 2.4580281) with tilt (-8.883108e-10 3.1673517e-06 -1.2693105e-08) triclinic box = (-3.0942183 -1.7864479 -2.4580281) to (3.0942183 1.7864479 2.4580281) with tilt (-8.883108e-10 3.1673517e-06 -1.2693105e-08) triclinic box = (-3.0942183 -1.7864479 -2.4586425) to (3.0942183 1.7864479 2.4586425) with tilt (-8.883108e-10 3.1673517e-06 -1.2693105e-08) triclinic box = (-3.0942183 -1.7864479 -2.4586425) to (3.0942183 1.7864479 2.4586425) with tilt (-8.8853282e-10 3.1673517e-06 -1.2693105e-08) triclinic box = (-3.0942183 -1.7864479 -2.4586425) to (3.0942183 1.7864479 2.4586425) with tilt (-8.8853282e-10 3.1681433e-06 -1.2693105e-08) triclinic box = (-3.0942183 -1.7864479 -2.4586425) to (3.0942183 1.7864479 2.4586425) with tilt (-8.8853282e-10 3.1681433e-06 -1.2696277e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089469 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012226822 estimated relative force accuracy = 3.6820711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.019537366 -4.3280471 -1645.7608 -1645.7692 -5435.6307 0.0015884005 -0.030068747 -0.00031554261 -99.807138 -1624.2396 -1624.248 -5364.5504 0.0015676294 -0.029675546 -0.00031141635 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0949914 -1.7864479 -2.4586425) to (3.0949914 1.7864479 2.4586425) with tilt (-8.8853282e-10 3.1681433e-06 -1.2696277e-08) triclinic box = (-3.0949914 -1.7868943 -2.4586425) to (3.0949914 1.7868943 2.4586425) with tilt (-8.8853282e-10 3.1681433e-06 -1.2696277e-08) triclinic box = (-3.0949914 -1.7868943 -2.4592569) to (3.0949914 1.7868943 2.4592569) with tilt (-8.8853282e-10 3.1681433e-06 -1.2696277e-08) triclinic box = (-3.0949914 -1.7868943 -2.4592569) to (3.0949914 1.7868943 2.4592569) with tilt (-8.8875484e-10 3.1681433e-06 -1.2696277e-08) triclinic box = (-3.0949914 -1.7868943 -2.4592569) to (3.0949914 1.7868943 2.4592569) with tilt (-8.8875484e-10 3.168935e-06 -1.2696277e-08) triclinic box = (-3.0949914 -1.7868943 -2.4592569) to (3.0949914 1.7868943 2.4592569) with tilt (-8.8875484e-10 3.168935e-06 -1.269945e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088291 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231109 estimated relative force accuracy = 3.6833622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.030636117 -4.3280267 -2521.3824 -2521.3681 -6707.2091 0.00264376 -0.026545519 -0.0049732366 -99.806666 -2488.4109 -2488.3968 -6619.5007 0.0026091882 -0.02619839 -0.0049082029 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957646 -1.7868943 -2.4592569) to (3.0957646 1.7868943 2.4592569) with tilt (-8.8875484e-10 3.168935e-06 -1.269945e-08) triclinic box = (-3.0957646 -1.7873407 -2.4592569) to (3.0957646 1.7873407 2.4592569) with tilt (-8.8875484e-10 3.168935e-06 -1.269945e-08) triclinic box = (-3.0957646 -1.7873407 -2.4598712) to (3.0957646 1.7873407 2.4598712) with tilt (-8.8875484e-10 3.168935e-06 -1.269945e-08) triclinic box = (-3.0957646 -1.7873407 -2.4598712) to (3.0957646 1.7873407 2.4598712) with tilt (-8.8897686e-10 3.168935e-06 -1.269945e-08) triclinic box = (-3.0957646 -1.7873407 -2.4598712) to (3.0957646 1.7873407 2.4598712) with tilt (-8.8897686e-10 3.1697266e-06 -1.269945e-08) triclinic box = (-3.0957646 -1.7873407 -2.4598712) to (3.0957646 1.7873407 2.4598712) with tilt (-8.8897686e-10 3.1697266e-06 -1.2702622e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087114 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235404 estimated relative force accuracy = 3.6846555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.04173375 -4.3280077 -3393.097 -3393.0537 -7974.8466 0.0013606107 -0.020368511 0.0028316836 -99.806229 -3348.7264 -3348.6836 -7870.5617 0.0013428184 -0.020102157 0.0027946544 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965378 -1.7873407 -2.4598712) to (3.0965378 1.7873407 2.4598712) with tilt (-8.8897686e-10 3.1697266e-06 -1.2702622e-08) triclinic box = (-3.0965378 -1.787787 -2.4598712) to (3.0965378 1.787787 2.4598712) with tilt (-8.8897686e-10 3.1697266e-06 -1.2702622e-08) triclinic box = (-3.0965378 -1.787787 -2.4604856) to (3.0965378 1.787787 2.4604856) with tilt (-8.8897686e-10 3.1697266e-06 -1.2702622e-08) triclinic box = (-3.0965378 -1.787787 -2.4604856) to (3.0965378 1.787787 2.4604856) with tilt (-8.8919889e-10 3.1697266e-06 -1.2702622e-08) triclinic box = (-3.0965378 -1.787787 -2.4604856) to (3.0965378 1.787787 2.4604856) with tilt (-8.8919889e-10 3.1705182e-06 -1.2702622e-08) triclinic box = (-3.0965378 -1.787787 -2.4604856) to (3.0965378 1.787787 2.4604856) with tilt (-8.8919889e-10 3.1705182e-06 -1.2705795e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085938 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012239705 estimated relative force accuracy = 3.6859509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.052829806 -4.3279773 -4259.69 -4259.7023 -9238.627 -0.0047154013 -0.038402537 0.0026130866 -99.805528 -4203.9871 -4203.9993 -9117.816 -0.0046537393 -0.037900357 0.0025789159 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973109 -1.787787 -2.4604856) to (3.0973109 1.787787 2.4604856) with tilt (-8.8919889e-10 3.1705182e-06 -1.2705795e-08) triclinic box = (-3.0973109 -1.7882334 -2.4604856) to (3.0973109 1.7882334 2.4604856) with tilt (-8.8919889e-10 3.1705182e-06 -1.2705795e-08) triclinic box = (-3.0973109 -1.7882334 -2.4610999) to (3.0973109 1.7882334 2.4610999) with tilt (-8.8919889e-10 3.1705182e-06 -1.2705795e-08) triclinic box = (-3.0973109 -1.7882334 -2.4610999) to (3.0973109 1.7882334 2.4610999) with tilt (-8.8942091e-10 3.1705182e-06 -1.2705795e-08) triclinic box = (-3.0973109 -1.7882334 -2.4610999) to (3.0973109 1.7882334 2.4610999) with tilt (-8.8942091e-10 3.1713099e-06 -1.2705795e-08) triclinic box = (-3.0973109 -1.7882334 -2.4610999) to (3.0973109 1.7882334 2.4610999) with tilt (-8.8942091e-10 3.1713099e-06 -1.2708967e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084761 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244014 estimated relative force accuracy = 3.6872484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.063925862 -4.3279439 -5122.2444 -5122.2196 -10497.473 0.0018049932 -0.029589845 0.0019130824 -99.804758 -5055.2622 -5055.2377 -10360.201 0.0017813897 -0.029202907 0.0018880656 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0980841 -1.7882334 -2.4610999) to (3.0980841 1.7882334 2.4610999) with tilt (-8.8942091e-10 3.1713099e-06 -1.2708967e-08) triclinic box = (-3.0980841 -1.7886798 -2.4610999) to (3.0980841 1.7886798 2.4610999) with tilt (-8.8942091e-10 3.1713099e-06 -1.2708967e-08) triclinic box = (-3.0980841 -1.7886798 -2.4617143) to (3.0980841 1.7886798 2.4617143) with tilt (-8.8942091e-10 3.1713099e-06 -1.2708967e-08) triclinic box = (-3.0980841 -1.7886798 -2.4617143) to (3.0980841 1.7886798 2.4617143) with tilt (-8.8964293e-10 3.1713099e-06 -1.2708967e-08) triclinic box = (-3.0980841 -1.7886798 -2.4617143) to (3.0980841 1.7886798 2.4617143) with tilt (-8.8964293e-10 3.1721015e-06 -1.2708967e-08) triclinic box = (-3.0980841 -1.7886798 -2.4617143) to (3.0980841 1.7886798 2.4617143) with tilt (-8.8964293e-10 3.1721015e-06 -1.271214e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083584 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248329 estimated relative force accuracy = 3.6885479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.075023038 -4.3279113 -5980.5444 -5980.5069 -11753.031 -1.0843423e-05 -0.032253426 0.00093816544 -99.804007 -5902.3384 -5902.3014 -11599.34 -1.0701627e-05 -0.031831657 0.0009258973 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0988573 -1.7886798 -2.4617143) to (3.0988573 1.7886798 2.4617143) with tilt (-8.8964293e-10 3.1721015e-06 -1.271214e-08) triclinic box = (-3.0988573 -1.7891262 -2.4617143) to (3.0988573 1.7891262 2.4617143) with tilt (-8.8964293e-10 3.1721015e-06 -1.271214e-08) triclinic box = (-3.0988573 -1.7891262 -2.4623286) to (3.0988573 1.7891262 2.4623286) with tilt (-8.8964293e-10 3.1721015e-06 -1.271214e-08) triclinic box = (-3.0988573 -1.7891262 -2.4623286) to (3.0988573 1.7891262 2.4623286) with tilt (-8.8986495e-10 3.1721015e-06 -1.271214e-08) triclinic box = (-3.0988573 -1.7891262 -2.4623286) to (3.0988573 1.7891262 2.4623286) with tilt (-8.8986495e-10 3.1728932e-06 -1.271214e-08) triclinic box = (-3.0988573 -1.7891262 -2.4623286) to (3.0988573 1.7891262 2.4623286) with tilt (-8.8986495e-10 3.1728932e-06 -1.2715312e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082408 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252651 estimated relative force accuracy = 3.6898496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.08611751 -4.3278642 -6833.6677 -6833.6638 -13004.368 -0.0018659961 -0.04378582 0.0046503341 -99.80292 -6744.3056 -6744.3018 -12834.314 -0.001841595 -0.043213244 0.0045895229 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0996304 -1.7891262 -2.4623286) to (3.0996304 1.7891262 2.4623286) with tilt (-8.8986495e-10 3.1728932e-06 -1.2715312e-08) triclinic box = (-3.0996304 -1.7895726 -2.4623286) to (3.0996304 1.7895726 2.4623286) with tilt (-8.8986495e-10 3.1728932e-06 -1.2715312e-08) triclinic box = (-3.0996304 -1.7895726 -2.462943) to (3.0996304 1.7895726 2.462943) with tilt (-8.8986495e-10 3.1728932e-06 -1.2715312e-08) triclinic box = (-3.0996304 -1.7895726 -2.462943) to (3.0996304 1.7895726 2.462943) with tilt (-8.9008698e-10 3.1728932e-06 -1.2715312e-08) triclinic box = (-3.0996304 -1.7895726 -2.462943) to (3.0996304 1.7895726 2.462943) with tilt (-8.9008698e-10 3.1736848e-06 -1.2715312e-08) triclinic box = (-3.0996304 -1.7895726 -2.462943) to (3.0996304 1.7895726 2.462943) with tilt (-8.9008698e-10 3.1736848e-06 -1.2718485e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081232 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012256981 estimated relative force accuracy = 3.6911533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.097210998 -4.3278164 -7682.9409 -7682.9198 -14250.92 0.0011338551 -0.027967502 0.0067826252 -99.801817 -7582.4732 -7582.4523 -14064.565 0.001119028 -0.027601778 0.0066939306 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004036 -1.7895726 -2.462943) to (3.1004036 1.7895726 2.462943) with tilt (-8.9008698e-10 3.1736848e-06 -1.2718485e-08) triclinic box = (-3.1004036 -1.790019 -2.462943) to (3.1004036 1.790019 2.462943) with tilt (-8.9008698e-10 3.1736848e-06 -1.2718485e-08) triclinic box = (-3.1004036 -1.790019 -2.4635573) to (3.1004036 1.790019 2.4635573) with tilt (-8.9008698e-10 3.1736848e-06 -1.2718485e-08) triclinic box = (-3.1004036 -1.790019 -2.4635573) to (3.1004036 1.790019 2.4635573) with tilt (-8.90309e-10 3.1736848e-06 -1.2718485e-08) triclinic box = (-3.1004036 -1.790019 -2.4635573) to (3.1004036 1.790019 2.4635573) with tilt (-8.90309e-10 3.1744764e-06 -1.2718485e-08) triclinic box = (-3.1004036 -1.790019 -2.4635573) to (3.1004036 1.790019 2.4635573) with tilt (-8.90309e-10 3.1744764e-06 -1.2721657e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080056 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261317 estimated relative force accuracy = 3.6924592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.10830641 -4.3277658 -8527.772 -8527.8092 -15494.38 0.0017213558 -0.030035786 0.0043922364 -99.800651 -8416.2566 -8416.2933 -15291.764 0.0016988461 -0.029643016 0.0043348003 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1011768 -1.790019 -2.4635573) to (3.1011768 1.790019 2.4635573) with tilt (-8.90309e-10 3.1744764e-06 -1.2721657e-08) triclinic box = (-3.1011768 -1.7904654 -2.4635573) to (3.1011768 1.7904654 2.4635573) with tilt (-8.90309e-10 3.1744764e-06 -1.2721657e-08) triclinic box = (-3.1011768 -1.7904654 -2.4641717) to (3.1011768 1.7904654 2.4641717) with tilt (-8.90309e-10 3.1744764e-06 -1.2721657e-08) triclinic box = (-3.1011768 -1.7904654 -2.4641717) to (3.1011768 1.7904654 2.4641717) with tilt (-8.9053102e-10 3.1744764e-06 -1.2721657e-08) triclinic box = (-3.1011768 -1.7904654 -2.4641717) to (3.1011768 1.7904654 2.4641717) with tilt (-8.9053102e-10 3.1752681e-06 -1.2721657e-08) triclinic box = (-3.1011768 -1.7904654 -2.4641717) to (3.1011768 1.7904654 2.4641717) with tilt (-8.9053102e-10 3.1752681e-06 -1.272483e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107888 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001226566 estimated relative force accuracy = 3.6937671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.11940035 -4.3277057 -9367.7595 -9367.7488 -16733.489 0.0027732603 -0.033003067 2.7972554e-05 -99.799266 -9245.2598 -9245.2492 -16514.669 0.0027369951 -0.032571495 2.7606765e-05 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019499 -1.7904654 -2.4641717) to (3.1019499 1.7904654 2.4641717) with tilt (-8.9053102e-10 3.1752681e-06 -1.272483e-08) triclinic box = (-3.1019499 -1.7909118 -2.4641717) to (3.1019499 1.7909118 2.4641717) with tilt (-8.9053102e-10 3.1752681e-06 -1.272483e-08) triclinic box = (-3.1019499 -1.7909118 -2.464786) to (3.1019499 1.7909118 2.464786) with tilt (-8.9053102e-10 3.1752681e-06 -1.272483e-08) triclinic box = (-3.1019499 -1.7909118 -2.464786) to (3.1019499 1.7909118 2.464786) with tilt (-8.9075304e-10 3.1752681e-06 -1.272483e-08) triclinic box = (-3.1019499 -1.7909118 -2.464786) to (3.1019499 1.7909118 2.464786) with tilt (-8.9075304e-10 3.1760597e-06 -1.272483e-08) triclinic box = (-3.1019499 -1.7909118 -2.464786) to (3.1019499 1.7909118 2.464786) with tilt (-8.9075304e-10 3.1760597e-06 -1.2728002e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077704 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227001 estimated relative force accuracy = 3.6950771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.13049218 -4.3276425 -10203.976 -10203.989 -17968.164 0.0034252955 -0.040594267 0.0019866924 -99.797807 -10070.541 -10070.554 -17733.2 0.0033805038 -0.040063426 0.0019607129 Loop time of 5.71e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027231 -1.7909118 -2.464786) to (3.1027231 1.7909118 2.464786) with tilt (-8.9075304e-10 3.1760597e-06 -1.2728002e-08) triclinic box = (-3.1027231 -1.7913582 -2.464786) to (3.1027231 1.7913582 2.464786) with tilt (-8.9075304e-10 3.1760597e-06 -1.2728002e-08) triclinic box = (-3.1027231 -1.7913582 -2.4654004) to (3.1027231 1.7913582 2.4654004) with tilt (-8.9075304e-10 3.1760597e-06 -1.2728002e-08) triclinic box = (-3.1027231 -1.7913582 -2.4654004) to (3.1027231 1.7913582 2.4654004) with tilt (-8.9097506e-10 3.1760597e-06 -1.2728002e-08) triclinic box = (-3.1027231 -1.7913582 -2.4654004) to (3.1027231 1.7913582 2.4654004) with tilt (-8.9097506e-10 3.1768514e-06 -1.2728002e-08) triclinic box = (-3.1027231 -1.7913582 -2.4654004) to (3.1027231 1.7913582 2.4654004) with tilt (-8.9097506e-10 3.1768514e-06 -1.2731175e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076529 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274367 estimated relative force accuracy = 3.6963891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.14158451 -4.327576 -11035.533 -11035.577 -19199.403 0.0010004763 -0.010842181 0.0033234543 -99.796274 -10891.224 -10891.268 -18948.338 0.00098739335 -0.0107004 0.0032799943 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1034963 -1.7913582 -2.4654004) to (3.1034963 1.7913582 2.4654004) with tilt (-8.9097506e-10 3.1768514e-06 -1.2731175e-08) triclinic box = (-3.1034963 -1.7918045 -2.4654004) to (3.1034963 1.7918045 2.4654004) with tilt (-8.9097506e-10 3.1768514e-06 -1.2731175e-08) triclinic box = (-3.1034963 -1.7918045 -2.4660147) to (3.1034963 1.7918045 2.4660147) with tilt (-8.9097506e-10 3.1768514e-06 -1.2731175e-08) triclinic box = (-3.1034963 -1.7918045 -2.4660147) to (3.1034963 1.7918045 2.4660147) with tilt (-8.9119709e-10 3.1768514e-06 -1.2731175e-08) triclinic box = (-3.1034963 -1.7918045 -2.4660147) to (3.1034963 1.7918045 2.4660147) with tilt (-8.9119709e-10 3.177643e-06 -1.2731175e-08) triclinic box = (-3.1034963 -1.7918045 -2.4660147) to (3.1034963 1.7918045 2.4660147) with tilt (-8.9119709e-10 3.177643e-06 -1.2734347e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075353 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278731 estimated relative force accuracy = 3.6977033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.15267647 -4.3275026 -11862.333 -11862.312 -20426.628 -0.00092548125 -0.023732682 -0.0022573694 -99.794581 -11707.212 -11707.192 -20159.515 -0.00091337898 -0.023422336 -0.0022278504 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042694 -1.7918045 -2.4660147) to (3.1042694 1.7918045 2.4660147) with tilt (-8.9119709e-10 3.177643e-06 -1.2734347e-08) triclinic box = (-3.1042694 -1.7922509 -2.4660147) to (3.1042694 1.7922509 2.4660147) with tilt (-8.9119709e-10 3.177643e-06 -1.2734347e-08) triclinic box = (-3.1042694 -1.7922509 -2.4666291) to (3.1042694 1.7922509 2.4666291) with tilt (-8.9119709e-10 3.177643e-06 -1.2734347e-08) triclinic box = (-3.1042694 -1.7922509 -2.4666291) to (3.1042694 1.7922509 2.4666291) with tilt (-8.9141911e-10 3.177643e-06 -1.2734347e-08) triclinic box = (-3.1042694 -1.7922509 -2.4666291) to (3.1042694 1.7922509 2.4666291) with tilt (-8.9141911e-10 3.1784346e-06 -1.2734347e-08) triclinic box = (-3.1042694 -1.7922509 -2.4666291) to (3.1042694 1.7922509 2.4666291) with tilt (-8.9141911e-10 3.1784346e-06 -1.273752e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074178 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283102 estimated relative force accuracy = 3.6990196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.16376793 -4.3274235 -12685.131 -12685.12 -21649.718 0.001210493 -0.038384969 0.0044211922 -99.792758 -12519.251 -12519.24 -21366.61 0.0011946637 -0.037883019 0.0043633774 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050426 -1.7922509 -2.4666291) to (3.1050426 1.7922509 2.4666291) with tilt (-8.9141911e-10 3.1784346e-06 -1.273752e-08) triclinic box = (-3.1050426 -1.7926973 -2.4666291) to (3.1050426 1.7926973 2.4666291) with tilt (-8.9141911e-10 3.1784346e-06 -1.273752e-08) triclinic box = (-3.1050426 -1.7926973 -2.4672434) to (3.1050426 1.7926973 2.4672434) with tilt (-8.9141911e-10 3.1784346e-06 -1.273752e-08) triclinic box = (-3.1050426 -1.7926973 -2.4672434) to (3.1050426 1.7926973 2.4672434) with tilt (-8.9164113e-10 3.1784346e-06 -1.273752e-08) triclinic box = (-3.1050426 -1.7926973 -2.4672434) to (3.1050426 1.7926973 2.4672434) with tilt (-8.9164113e-10 3.1792263e-06 -1.273752e-08) triclinic box = (-3.1050426 -1.7926973 -2.4672434) to (3.1050426 1.7926973 2.4672434) with tilt (-8.9164113e-10 3.1792263e-06 -1.2740692e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073003 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287479 estimated relative force accuracy = 3.7003379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.17485706 -4.327343 -13504.409 -13504.405 -22868.575 -0.0011777723 -0.029001666 0.00046516588 -99.7909 -13327.816 -13327.811 -22569.529 -0.0011623708 -0.028622418 0.00045908303 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058158 -1.7926973 -2.4672434) to (3.1058158 1.7926973 2.4672434) with tilt (-8.9164113e-10 3.1792263e-06 -1.2740692e-08) triclinic box = (-3.1058158 -1.7931437 -2.4672434) to (3.1058158 1.7931437 2.4672434) with tilt (-8.9164113e-10 3.1792263e-06 -1.2740692e-08) triclinic box = (-3.1058158 -1.7931437 -2.4678578) to (3.1058158 1.7931437 2.4678578) with tilt (-8.9164113e-10 3.1792263e-06 -1.2740692e-08) triclinic box = (-3.1058158 -1.7931437 -2.4678578) to (3.1058158 1.7931437 2.4678578) with tilt (-8.9186315e-10 3.1792263e-06 -1.2740692e-08) triclinic box = (-3.1058158 -1.7931437 -2.4678578) to (3.1058158 1.7931437 2.4678578) with tilt (-8.9186315e-10 3.1800179e-06 -1.2740692e-08) triclinic box = (-3.1058158 -1.7931437 -2.4678578) to (3.1058158 1.7931437 2.4678578) with tilt (-8.9186315e-10 3.1800179e-06 -1.2743865e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071828 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012291864 estimated relative force accuracy = 3.7016583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.185948 -4.3272543 -14318.554 -14318.568 -24083.932 0.0011133092 -0.034323987 0.0035276644 -99.788856 -14131.314 -14131.328 -23768.993 0.0010987507 -0.033875141 0.0034815341 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1065889 -1.7931437 -2.4678578) to (3.1065889 1.7931437 2.4678578) with tilt (-8.9186315e-10 3.1800179e-06 -1.2743865e-08) triclinic box = (-3.1065889 -1.7935901 -2.4678578) to (3.1065889 1.7935901 2.4678578) with tilt (-8.9186315e-10 3.1800179e-06 -1.2743865e-08) triclinic box = (-3.1065889 -1.7935901 -2.4684722) to (3.1065889 1.7935901 2.4684722) with tilt (-8.9186315e-10 3.1800179e-06 -1.2743865e-08) triclinic box = (-3.1065889 -1.7935901 -2.4684722) to (3.1065889 1.7935901 2.4684722) with tilt (-8.9208518e-10 3.1800179e-06 -1.2743865e-08) triclinic box = (-3.1065889 -1.7935901 -2.4684722) to (3.1065889 1.7935901 2.4684722) with tilt (-8.9208518e-10 3.1808096e-06 -1.2743865e-08) triclinic box = (-3.1065889 -1.7935901 -2.4684722) to (3.1065889 1.7935901 2.4684722) with tilt (-8.9208518e-10 3.1808096e-06 -1.2747037e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070653 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012296255 estimated relative force accuracy = 3.7029808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.19703797 -4.3271619 -15128.569 -15128.548 -25295.614 0.0002849198 -0.022216496 -0.0010820881 -99.786725 -14930.737 -14930.716 -24964.83 0.00028119398 -0.021925976 -0.001067938 Loop time of 5.51e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1073621 -1.7935901 -2.4684722) to (3.1073621 1.7935901 2.4684722) with tilt (-8.9208518e-10 3.1808096e-06 -1.2747037e-08) triclinic box = (-3.1073621 -1.7940365 -2.4684722) to (3.1073621 1.7940365 2.4684722) with tilt (-8.9208518e-10 3.1808096e-06 -1.2747037e-08) triclinic box = (-3.1073621 -1.7940365 -2.4690865) to (3.1073621 1.7940365 2.4690865) with tilt (-8.9208518e-10 3.1808096e-06 -1.2747037e-08) triclinic box = (-3.1073621 -1.7940365 -2.4690865) to (3.1073621 1.7940365 2.4690865) with tilt (-8.923072e-10 3.1808096e-06 -1.2747037e-08) triclinic box = (-3.1073621 -1.7940365 -2.4690865) to (3.1073621 1.7940365 2.4690865) with tilt (-8.923072e-10 3.1816012e-06 -1.2747037e-08) triclinic box = (-3.1073621 -1.7940365 -2.4690865) to (3.1073621 1.7940365 2.4690865) with tilt (-8.923072e-10 3.1816012e-06 -1.275021e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069478 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012300654 estimated relative force accuracy = 3.7043054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.20812587 -4.3270646 -15935.077 -15935.076 -26502.539 0.0012476484 -0.032745545 0.0017965385 -99.784481 -15726.698 -15726.698 -26155.973 0.0012313333 -0.03231734 0.0017730456 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1081353 -1.7940365 -2.4690865) to (3.1081353 1.7940365 2.4690865) with tilt (-8.923072e-10 3.1816012e-06 -1.275021e-08) triclinic box = (-3.1081353 -1.7944829 -2.4690865) to (3.1081353 1.7944829 2.4690865) with tilt (-8.923072e-10 3.1816012e-06 -1.275021e-08) triclinic box = (-3.1081353 -1.7944829 -2.4697009) to (3.1081353 1.7944829 2.4697009) with tilt (-8.923072e-10 3.1816012e-06 -1.275021e-08) triclinic box = (-3.1081353 -1.7944829 -2.4697009) to (3.1081353 1.7944829 2.4697009) with tilt (-8.9252922e-10 3.1816012e-06 -1.275021e-08) triclinic box = (-3.1081353 -1.7944829 -2.4697009) to (3.1081353 1.7944829 2.4697009) with tilt (-8.9252922e-10 3.1823928e-06 -1.275021e-08) triclinic box = (-3.1081353 -1.7944829 -2.4697009) to (3.1081353 1.7944829 2.4697009) with tilt (-8.9252922e-10 3.1823928e-06 -1.2753382e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31068304 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012305059 estimated relative force accuracy = 3.705632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0.21921404 -4.326962 -16736.525 -16736.512 -27706.321 -0.00058083969 -0.03602693 -4.3586619e-05 -99.782115 -16517.666 -16517.654 -27344.013 -0.0005732442 -0.035555816 -4.3016648e-05 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 135.96677785201359256 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.0918987 -1.7944829 -2.4697009) to (3.0918987 1.7944829 2.4697009) with tilt (-8.9252922e-10 3.1823928e-06 -1.2753382e-08) triclinic box = (-3.0918987 -1.7851087 -2.4697009) to (3.0918987 1.7851087 2.4697009) with tilt (-8.9252922e-10 3.1823928e-06 -1.2753382e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.9252922e-10 3.1823928e-06 -1.2753382e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1823928e-06 -1.2753382e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1657684e-06 -1.2753382e-08) triclinic box = (-3.0918987 -1.7851087 -2.4567994) to (3.0918987 1.7851087 2.4567994) with tilt (-8.8786675e-10 3.1657684e-06 -1.268676e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093001 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214001 estimated relative force accuracy = 3.67821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 580 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 580 0 -4.3280779 1005.7932 1005.7775 -1598.2657 -0.0022838233 -0.039634618 0.00065282329 -99.807847 992.64075 992.62518 -1577.3656 -0.0022539584 -0.039116327 0.0006442865 587 0 -4.3280865 339.84175 339.84554 -361.67845 -0.0036346479 -0.0098005202 -0.0037926014 -99.808045 335.39773 335.40147 -356.94887 -0.0035871186 -0.0096723614 -0.0037430065 Loop time of 0.00950744 on 1 procs for 7 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8078471629586 -99.808045440765 -99.808045440765 Force two-norm initial, final = 3.3465117 0.94410416 Force max component initial, final = 2.5033456 0.57302987 Final line search alpha, max atom move = 8.5210436e-08 4.8828125e-08 Iterations, force evaluations = 7 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 22.20 Bond | 6.371e-06 | 6.371e-06 | 6.371e-06 | 0.0 | 0.07 Kspace | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 26.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023145 | 0.00023145 | 0.00023145 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.716e-06 | 2.716e-06 | 2.716e-06 | 0.0 | 0.03 Other | | 0.004619 | | | 48.58 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.3109266 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214903 estimated relative force accuracy = 3.6784819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 587 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 587 0.035592431 -4.3280865 339.84229 339.84607 -366.70075 -0.0036346988 -0.0099596092 -0.0037796919 -99.808045 335.39826 335.40199 -361.9055 -0.0035871688 -0.0098293701 -0.0037302659 608 0.0034028857 -4.328093 -33.522892 -33.580332 -2561.121 0.0031556967 -0.027903544 -0.0048843896 -99.808197 -33.084522 -33.141211 -2527.6299 0.0031144305 -0.027538657 -0.0048205177 Loop time of 0.00539629 on 1 procs for 21 steps with 10 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 = -99.8080454366392 -99.8081930523738 -99.808196842969 Force two-norm initial, final = 1.9369392 0.20896666 Force max component initial, final = 0.82078097 0.07847241 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 40.66 Bond | 6.474e-06 | 6.474e-06 | 6.474e-06 | 0.0 | 0.12 Kspace | 0.002882 | 0.002882 | 0.002882 | 0.0 | 53.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025588 | 0.00025588 | 0.00025588 | 0.0 | 4.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.799e-05 | | | 1.07 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-3.0777025 -1.7858417 -2.4554482) to (3.0777025 1.7858417 2.4554482) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0777025 -1.7769125 -2.4554482) to (3.0777025 1.7769125 2.4554482) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0777025 -1.7769125 -2.443171) to (3.0777025 1.7769125 2.443171) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0777025 -1.7769125 -2.443171) to (3.0777025 1.7769125 2.443171) with tilt (6.1500887e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0777025 -1.7769125 -2.443171) to (3.0777025 1.7769125 2.443171) with tilt (6.1500887e-09 3.0283176e-06 -1.8524027e-08) triclinic box = (-3.0777025 -1.7769125 -2.443171) to (3.0777025 1.7769125 2.443171) with tilt (6.1500887e-09 3.0283176e-06 -1.8431407e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116239 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001213101 estimated relative force accuracy = 3.6532178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.22511019 -4.3271208 18670.213 18670.22 23959.955 -0.0025265809 -0.012041426 -0.0038487227 -99.785777 18426.068 18426.074 23646.637 -0.0024935415 -0.011883963 -0.003798394 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784758 -1.7769125 -2.443171) to (3.0784758 1.7769125 2.443171) with tilt (6.1500887e-09 3.0283176e-06 -1.8431407e-08) triclinic box = (-3.0784758 -1.777359 -2.443171) to (3.0784758 1.777359 2.443171) with tilt (6.1500887e-09 3.0283176e-06 -1.8431407e-08) triclinic box = (-3.0784758 -1.777359 -2.4437848) to (3.0784758 1.777359 2.4437848) with tilt (6.1500887e-09 3.0283176e-06 -1.8431407e-08) triclinic box = (-3.0784758 -1.777359 -2.4437848) to (3.0784758 1.777359 2.4437848) with tilt (6.1516339e-09 3.0283176e-06 -1.8431407e-08) triclinic box = (-3.0784758 -1.777359 -2.4437848) to (3.0784758 1.777359 2.4437848) with tilt (6.1516339e-09 3.0290785e-06 -1.8431407e-08) triclinic box = (-3.0784758 -1.777359 -2.4437848) to (3.0784758 1.777359 2.4437848) with tilt (6.1516339e-09 3.0290785e-06 -1.8436038e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115058 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012135139 estimated relative force accuracy = 3.654461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.21399882 -4.3272198 17688.861 17688.83 22591.913 0.0018215263 -0.047485204 0.0089311573 -99.78806 17457.549 17457.518 22296.485 0.0017977066 -0.046864253 0.008814367 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792491 -1.777359 -2.4437848) to (3.0792491 1.777359 2.4437848) with tilt (6.1516339e-09 3.0290785e-06 -1.8436038e-08) triclinic box = (-3.0792491 -1.7778054 -2.4437848) to (3.0792491 1.7778054 2.4437848) with tilt (6.1516339e-09 3.0290785e-06 -1.8436038e-08) triclinic box = (-3.0792491 -1.7778054 -2.4443987) to (3.0792491 1.7778054 2.4443987) with tilt (6.1516339e-09 3.0290785e-06 -1.8436038e-08) triclinic box = (-3.0792491 -1.7778054 -2.4443987) to (3.0792491 1.7778054 2.4443987) with tilt (6.1531792e-09 3.0290785e-06 -1.8436038e-08) triclinic box = (-3.0792491 -1.7778054 -2.4443987) to (3.0792491 1.7778054 2.4443987) with tilt (6.1531792e-09 3.0298393e-06 -1.8436038e-08) triclinic box = (-3.0792491 -1.7778054 -2.4443987) to (3.0792491 1.7778054 2.4443987) with tilt (6.1531792e-09 3.0298393e-06 -1.8440669e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113878 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012139274 estimated relative force accuracy = 3.6557063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.20288607 -4.3273174 16711.909 16711.917 21228.22 0.0041444334 -0.029343086 0.0067789857 -99.790311 16493.372 16493.38 20950.625 0.0040902377 -0.028959375 0.0066903387 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800223 -1.7778054 -2.4443987) to (3.0800223 1.7778054 2.4443987) with tilt (6.1531792e-09 3.0298393e-06 -1.8440669e-08) triclinic box = (-3.0800223 -1.7782519 -2.4443987) to (3.0800223 1.7782519 2.4443987) with tilt (6.1531792e-09 3.0298393e-06 -1.8440669e-08) triclinic box = (-3.0800223 -1.7782519 -2.4450125) to (3.0800223 1.7782519 2.4450125) with tilt (6.1531792e-09 3.0298393e-06 -1.8440669e-08) triclinic box = (-3.0800223 -1.7782519 -2.4450125) to (3.0800223 1.7782519 2.4450125) with tilt (6.1547244e-09 3.0298393e-06 -1.8440669e-08) triclinic box = (-3.0800223 -1.7782519 -2.4450125) to (3.0800223 1.7782519 2.4450125) with tilt (6.1547244e-09 3.0306002e-06 -1.8440669e-08) triclinic box = (-3.0800223 -1.7782519 -2.4450125) to (3.0800223 1.7782519 2.4450125) with tilt (6.1547244e-09 3.0306002e-06 -1.84453e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112698 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143416 estimated relative force accuracy = 3.6569537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.19177711 -4.3274065 15740.377 15740.364 19868.779 -0.0014575175 -0.041493791 0.0045142983 -99.792365 15534.544 15534.531 19608.961 -0.0014384579 -0.040951188 0.004455266 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807956 -1.7782519 -2.4450125) to (3.0807956 1.7782519 2.4450125) with tilt (6.1547244e-09 3.0306002e-06 -1.84453e-08) triclinic box = (-3.0807956 -1.7786983 -2.4450125) to (3.0807956 1.7786983 2.4450125) with tilt (6.1547244e-09 3.0306002e-06 -1.84453e-08) triclinic box = (-3.0807956 -1.7786983 -2.4456264) to (3.0807956 1.7786983 2.4456264) with tilt (6.1547244e-09 3.0306002e-06 -1.84453e-08) triclinic box = (-3.0807956 -1.7786983 -2.4456264) to (3.0807956 1.7786983 2.4456264) with tilt (6.1562696e-09 3.0306002e-06 -1.84453e-08) triclinic box = (-3.0807956 -1.7786983 -2.4456264) to (3.0807956 1.7786983 2.4456264) with tilt (6.1562696e-09 3.0313611e-06 -1.84453e-08) triclinic box = (-3.0807956 -1.7786983 -2.4456264) to (3.0807956 1.7786983 2.4456264) with tilt (6.1562696e-09 3.0313611e-06 -1.8449931e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111518 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147566 estimated relative force accuracy = 3.6582033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.18066793 -4.3274847 14774.521 14774.517 18515.246 0.00045142727 -0.03420321 -0.0019379484 -99.794168 14581.319 14581.315 18273.127 0.00044552408 -0.033755944 -0.0019126064 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815689 -1.7786983 -2.4456264) to (3.0815689 1.7786983 2.4456264) with tilt (6.1562696e-09 3.0313611e-06 -1.8449931e-08) triclinic box = (-3.0815689 -1.7791448 -2.4456264) to (3.0815689 1.7791448 2.4456264) with tilt (6.1562696e-09 3.0313611e-06 -1.8449931e-08) triclinic box = (-3.0815689 -1.7791448 -2.4462403) to (3.0815689 1.7791448 2.4462403) with tilt (6.1562696e-09 3.0313611e-06 -1.8449931e-08) triclinic box = (-3.0815689 -1.7791448 -2.4462403) to (3.0815689 1.7791448 2.4462403) with tilt (6.1578149e-09 3.0313611e-06 -1.8449931e-08) triclinic box = (-3.0815689 -1.7791448 -2.4462403) to (3.0815689 1.7791448 2.4462403) with tilt (6.1578149e-09 3.032122e-06 -1.8449931e-08) triclinic box = (-3.0815689 -1.7791448 -2.4462403) to (3.0815689 1.7791448 2.4462403) with tilt (6.1578149e-09 3.032122e-06 -1.8454562e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110338 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151722 estimated relative force accuracy = 3.6594549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.16955772 -4.3275669 13812.462 13812.451 17164.662 -0.002559886 -0.024682745 0.0035909718 -99.796065 13631.84 13631.829 16940.204 -0.0025264111 -0.024359975 0.0035440136 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823422 -1.7791448 -2.4462403) to (3.0823422 1.7791448 2.4462403) with tilt (6.1578149e-09 3.032122e-06 -1.8454562e-08) triclinic box = (-3.0823422 -1.7795913 -2.4462403) to (3.0823422 1.7795913 2.4462403) with tilt (6.1578149e-09 3.032122e-06 -1.8454562e-08) triclinic box = (-3.0823422 -1.7795913 -2.4468541) to (3.0823422 1.7795913 2.4468541) with tilt (6.1578149e-09 3.032122e-06 -1.8454562e-08) triclinic box = (-3.0823422 -1.7795913 -2.4468541) to (3.0823422 1.7795913 2.4468541) with tilt (6.1593601e-09 3.032122e-06 -1.8454562e-08) triclinic box = (-3.0823422 -1.7795913 -2.4468541) to (3.0823422 1.7795913 2.4468541) with tilt (6.1593601e-09 3.0328829e-06 -1.8454562e-08) triclinic box = (-3.0823422 -1.7795913 -2.4468541) to (3.0823422 1.7795913 2.4468541) with tilt (6.1593601e-09 3.0328829e-06 -1.8459193e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109158 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155885 estimated relative force accuracy = 3.6607087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.15844935 -4.3276406 12855.601 12855.584 15818.905 -0.0002681387 -0.027914051 0.00051317432 -99.797763 12687.492 12687.475 15612.046 -0.00026463232 -0.027549026 0.00050646368 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0831155 -1.7795913 -2.4468541) to (3.0831155 1.7795913 2.4468541) with tilt (6.1593601e-09 3.0328829e-06 -1.8459193e-08) triclinic box = (-3.0831155 -1.7800377 -2.4468541) to (3.0831155 1.7800377 2.4468541) with tilt (6.1593601e-09 3.0328829e-06 -1.8459193e-08) triclinic box = (-3.0831155 -1.7800377 -2.447468) to (3.0831155 1.7800377 2.447468) with tilt (6.1593601e-09 3.0328829e-06 -1.8459193e-08) triclinic box = (-3.0831155 -1.7800377 -2.447468) to (3.0831155 1.7800377 2.447468) with tilt (6.1609054e-09 3.0328829e-06 -1.8459193e-08) triclinic box = (-3.0831155 -1.7800377 -2.447468) to (3.0831155 1.7800377 2.447468) with tilt (6.1609054e-09 3.0336438e-06 -1.8459193e-08) triclinic box = (-3.0831155 -1.7800377 -2.447468) to (3.0831155 1.7800377 2.447468) with tilt (6.1609054e-09 3.0336438e-06 -1.8463824e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107979 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012160055 estimated relative force accuracy = 3.6619645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.14734155 -4.3277044 11904.124 11904.13 14478.293 0.0037841266 -0.029460941 0.0017271703 -99.799236 11748.457 11748.462 14288.964 0.0037346426 -0.029075689 0.0017045846 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838888 -1.7800377 -2.447468) to (3.0838888 1.7800377 2.447468) with tilt (6.1609054e-09 3.0336438e-06 -1.8463824e-08) triclinic box = (-3.0838888 -1.7804842 -2.447468) to (3.0838888 1.7804842 2.447468) with tilt (6.1609054e-09 3.0336438e-06 -1.8463824e-08) triclinic box = (-3.0838888 -1.7804842 -2.4480819) to (3.0838888 1.7804842 2.4480819) with tilt (6.1609054e-09 3.0336438e-06 -1.8463824e-08) triclinic box = (-3.0838888 -1.7804842 -2.4480819) to (3.0838888 1.7804842 2.4480819) with tilt (6.1624506e-09 3.0336438e-06 -1.8463824e-08) triclinic box = (-3.0838888 -1.7804842 -2.4480819) to (3.0838888 1.7804842 2.4480819) with tilt (6.1624506e-09 3.0344046e-06 -1.8463824e-08) triclinic box = (-3.0838888 -1.7804842 -2.4480819) to (3.0838888 1.7804842 2.4480819) with tilt (6.1624506e-09 3.0344046e-06 -1.8468455e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.311068 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164233 estimated relative force accuracy = 3.6632225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.13623499 -4.3277668 10957.44 10957.433 13141.48 0.0032260083 -0.044709023 -0.0065813731 -99.800675 10814.153 10814.145 12969.632 0.0031838226 -0.044124375 -0.0064953102 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0846621 -1.7804842 -2.4480819) to (3.0846621 1.7804842 2.4480819) with tilt (6.1624506e-09 3.0344046e-06 -1.8468455e-08) triclinic box = (-3.0846621 -1.7809306 -2.4480819) to (3.0846621 1.7809306 2.4480819) with tilt (6.1624506e-09 3.0344046e-06 -1.8468455e-08) triclinic box = (-3.0846621 -1.7809306 -2.4486957) to (3.0846621 1.7809306 2.4486957) with tilt (6.1624506e-09 3.0344046e-06 -1.8468455e-08) triclinic box = (-3.0846621 -1.7809306 -2.4486957) to (3.0846621 1.7809306 2.4486957) with tilt (6.1639959e-09 3.0344046e-06 -1.8468455e-08) triclinic box = (-3.0846621 -1.7809306 -2.4486957) to (3.0846621 1.7809306 2.4486957) with tilt (6.1639959e-09 3.0351655e-06 -1.8468455e-08) triclinic box = (-3.0846621 -1.7809306 -2.4486957) to (3.0846621 1.7809306 2.4486957) with tilt (6.1639959e-09 3.0351655e-06 -1.8473086e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110562 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012168417 estimated relative force accuracy = 3.6644826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.12512647 -4.3278269 10014.514 10014.542 11808.812 -0.00046457114 -0.03822496 -0.002685121 -99.802059 9883.5566 9883.5848 11654.392 -0.00045849606 -0.037725102 -0.0026500084 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854354 -1.7809306 -2.4486957) to (3.0854354 1.7809306 2.4486957) with tilt (6.1639959e-09 3.0351655e-06 -1.8473086e-08) triclinic box = (-3.0854354 -1.7813771 -2.4486957) to (3.0854354 1.7813771 2.4486957) with tilt (6.1639959e-09 3.0351655e-06 -1.8473086e-08) triclinic box = (-3.0854354 -1.7813771 -2.4493096) to (3.0854354 1.7813771 2.4493096) with tilt (6.1639959e-09 3.0351655e-06 -1.8473086e-08) triclinic box = (-3.0854354 -1.7813771 -2.4493096) to (3.0854354 1.7813771 2.4493096) with tilt (6.1655411e-09 3.0351655e-06 -1.8473086e-08) triclinic box = (-3.0854354 -1.7813771 -2.4493096) to (3.0854354 1.7813771 2.4493096) with tilt (6.1655411e-09 3.0359264e-06 -1.8473086e-08) triclinic box = (-3.0854354 -1.7813771 -2.4493096) to (3.0854354 1.7813771 2.4493096) with tilt (6.1655411e-09 3.0359264e-06 -1.8477717e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104441 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172608 estimated relative force accuracy = 3.6657447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.11402113 -4.3278754 9077.8657 9077.8704 10480.769 -0.001620995 -0.022550609 -0.0024779831 -99.803177 8959.1568 8959.1616 10343.715 -0.0015997977 -0.022255721 -0.0024455792 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0862087 -1.7813771 -2.4493096) to (3.0862087 1.7813771 2.4493096) with tilt (6.1655411e-09 3.0359264e-06 -1.8477717e-08) triclinic box = (-3.0862087 -1.7818236 -2.4493096) to (3.0862087 1.7818236 2.4493096) with tilt (6.1655411e-09 3.0359264e-06 -1.8477717e-08) triclinic box = (-3.0862087 -1.7818236 -2.4499234) to (3.0862087 1.7818236 2.4499234) with tilt (6.1655411e-09 3.0359264e-06 -1.8477717e-08) triclinic box = (-3.0862087 -1.7818236 -2.4499234) to (3.0862087 1.7818236 2.4499234) with tilt (6.1670864e-09 3.0359264e-06 -1.8477717e-08) triclinic box = (-3.0862087 -1.7818236 -2.4499234) to (3.0862087 1.7818236 2.4499234) with tilt (6.1670864e-09 3.0366873e-06 -1.8477717e-08) triclinic box = (-3.0862087 -1.7818236 -2.4499234) to (3.0862087 1.7818236 2.4499234) with tilt (6.1670864e-09 3.0366873e-06 -1.8482348e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103263 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176806 estimated relative force accuracy = 3.667009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.1029164 -4.3279195 8145.7893 8145.7751 9157.8464 -0.0040946814 -0.010892911 0.0042216473 -99.804195 8039.269 8039.2549 9038.0917 -0.0040411364 -0.010750467 0.0041664419 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.086982 -1.7818236 -2.4499234) to (3.086982 1.7818236 2.4499234) with tilt (6.1670864e-09 3.0366873e-06 -1.8482348e-08) triclinic box = (-3.086982 -1.78227 -2.4499234) to (3.086982 1.78227 2.4499234) with tilt (6.1670864e-09 3.0366873e-06 -1.8482348e-08) triclinic box = (-3.086982 -1.78227 -2.4505373) to (3.086982 1.78227 2.4505373) with tilt (6.1670864e-09 3.0366873e-06 -1.8482348e-08) triclinic box = (-3.086982 -1.78227 -2.4505373) to (3.086982 1.78227 2.4505373) with tilt (6.1686316e-09 3.0366873e-06 -1.8482348e-08) triclinic box = (-3.086982 -1.78227 -2.4505373) to (3.086982 1.78227 2.4505373) with tilt (6.1686316e-09 3.0374482e-06 -1.8482348e-08) triclinic box = (-3.086982 -1.78227 -2.4505373) to (3.086982 1.78227 2.4505373) with tilt (6.1686316e-09 3.0374482e-06 -1.8486979e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102084 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012181011 estimated relative force accuracy = 3.6682754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.091810373 -4.3279607 7217.7596 7217.7436 7838.5118 -0.00092315712 -0.026645307 0.0033835327 -99.805145 7123.3749 7123.3591 7736.0097 -0.00091108524 -0.026296874 0.0033392872 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877553 -1.78227 -2.4505373) to (3.0877553 1.78227 2.4505373) with tilt (6.1686316e-09 3.0374482e-06 -1.8486979e-08) triclinic box = (-3.0877553 -1.7827165 -2.4505373) to (3.0877553 1.7827165 2.4505373) with tilt (6.1686316e-09 3.0374482e-06 -1.8486979e-08) triclinic box = (-3.0877553 -1.7827165 -2.4511512) to (3.0877553 1.7827165 2.4511512) with tilt (6.1686316e-09 3.0374482e-06 -1.8486979e-08) triclinic box = (-3.0877553 -1.7827165 -2.4511512) to (3.0877553 1.7827165 2.4511512) with tilt (6.1701769e-09 3.0374482e-06 -1.8486979e-08) triclinic box = (-3.0877553 -1.7827165 -2.4511512) to (3.0877553 1.7827165 2.4511512) with tilt (6.1701769e-09 3.0382091e-06 -1.8486979e-08) triclinic box = (-3.0877553 -1.7827165 -2.4511512) to (3.0877553 1.7827165 2.4511512) with tilt (6.1701769e-09 3.0382091e-06 -1.849161e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100905 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185223 estimated relative force accuracy = 3.6695438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.080705568 -4.3279985 6294.6869 6294.6857 6522.8922 -0.0020270935 -0.021088992 -0.0006117967 -99.806016 6212.373 6212.3718 6437.5941 -0.0020005857 -0.020813217 -0.0006037964 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0885286 -1.7827165 -2.4511512) to (3.0885286 1.7827165 2.4511512) with tilt (6.1701769e-09 3.0382091e-06 -1.849161e-08) triclinic box = (-3.0885286 -1.7831629 -2.4511512) to (3.0885286 1.7831629 2.4511512) with tilt (6.1701769e-09 3.0382091e-06 -1.849161e-08) triclinic box = (-3.0885286 -1.7831629 -2.451765) to (3.0885286 1.7831629 2.451765) with tilt (6.1701769e-09 3.0382091e-06 -1.849161e-08) triclinic box = (-3.0885286 -1.7831629 -2.451765) to (3.0885286 1.7831629 2.451765) with tilt (6.1717221e-09 3.0382091e-06 -1.849161e-08) triclinic box = (-3.0885286 -1.7831629 -2.451765) to (3.0885286 1.7831629 2.451765) with tilt (6.1717221e-09 3.0389699e-06 -1.849161e-08) triclinic box = (-3.0885286 -1.7831629 -2.451765) to (3.0885286 1.7831629 2.451765) with tilt (6.1717221e-09 3.0389699e-06 -1.8496241e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099727 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189443 estimated relative force accuracy = 3.6708144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.069603273 -4.3280249 5376.8283 5376.8271 5213.4769 -0.004069387 -0.010062586 -0.0006210857 -99.806626 5306.5169 5306.5158 5145.3016 -0.0040161728 -0.0099310001 -0.00061296393 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893019 -1.7831629 -2.451765) to (3.0893019 1.7831629 2.451765) with tilt (6.1717221e-09 3.0389699e-06 -1.8496241e-08) triclinic box = (-3.0893019 -1.7836094 -2.451765) to (3.0893019 1.7836094 2.451765) with tilt (6.1717221e-09 3.0389699e-06 -1.8496241e-08) triclinic box = (-3.0893019 -1.7836094 -2.4523789) to (3.0893019 1.7836094 2.4523789) with tilt (6.1717221e-09 3.0389699e-06 -1.8496241e-08) triclinic box = (-3.0893019 -1.7836094 -2.4523789) to (3.0893019 1.7836094 2.4523789) with tilt (6.1732674e-09 3.0389699e-06 -1.8496241e-08) triclinic box = (-3.0893019 -1.7836094 -2.4523789) to (3.0893019 1.7836094 2.4523789) with tilt (6.1732674e-09 3.0397308e-06 -1.8496241e-08) triclinic box = (-3.0893019 -1.7836094 -2.4523789) to (3.0893019 1.7836094 2.4523789) with tilt (6.1732674e-09 3.0397308e-06 -1.8500872e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098549 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193669 estimated relative force accuracy = 3.6720871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.058499186 -4.3280473 4463.786 4463.7751 3907.0179 0.0016909758 -0.025090395 0.0092752374 -99.807142 4405.4142 4405.4035 3855.9269 0.0016688634 -0.024762294 0.0091539476 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900751 -1.7836094 -2.4523789) to (3.0900751 1.7836094 2.4523789) with tilt (6.1732674e-09 3.0397308e-06 -1.8500872e-08) triclinic box = (-3.0900751 -1.7840559 -2.4523789) to (3.0900751 1.7840559 2.4523789) with tilt (6.1732674e-09 3.0397308e-06 -1.8500872e-08) triclinic box = (-3.0900751 -1.7840559 -2.4529928) to (3.0900751 1.7840559 2.4529928) with tilt (6.1732674e-09 3.0397308e-06 -1.8500872e-08) triclinic box = (-3.0900751 -1.7840559 -2.4529928) to (3.0900751 1.7840559 2.4529928) with tilt (6.1748126e-09 3.0397308e-06 -1.8500872e-08) triclinic box = (-3.0900751 -1.7840559 -2.4529928) to (3.0900751 1.7840559 2.4529928) with tilt (6.1748126e-09 3.0404917e-06 -1.8500872e-08) triclinic box = (-3.0900751 -1.7840559 -2.4529928) to (3.0900751 1.7840559 2.4529928) with tilt (6.1748126e-09 3.0404917e-06 -1.8505503e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109737 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197902 estimated relative force accuracy = 3.6733618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.047396472 -4.3280713 3554.4845 3554.4798 2604.4492 0.0050057532 -0.012150741 0.0065275895 -99.807695 3508.0034 3507.9989 2570.3915 0.0049402943 -0.011991849 0.0064422299 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908484 -1.7840559 -2.4529928) to (3.0908484 1.7840559 2.4529928) with tilt (6.1748126e-09 3.0404917e-06 -1.8505503e-08) triclinic box = (-3.0908484 -1.7845023 -2.4529928) to (3.0908484 1.7845023 2.4529928) with tilt (6.1748126e-09 3.0404917e-06 -1.8505503e-08) triclinic box = (-3.0908484 -1.7845023 -2.4536066) to (3.0908484 1.7845023 2.4536066) with tilt (6.1748126e-09 3.0404917e-06 -1.8505503e-08) triclinic box = (-3.0908484 -1.7845023 -2.4536066) to (3.0908484 1.7845023 2.4536066) with tilt (6.1763579e-09 3.0404917e-06 -1.8505503e-08) triclinic box = (-3.0908484 -1.7845023 -2.4536066) to (3.0908484 1.7845023 2.4536066) with tilt (6.1763579e-09 3.0412526e-06 -1.8505503e-08) triclinic box = (-3.0908484 -1.7845023 -2.4536066) to (3.0908484 1.7845023 2.4536066) with tilt (6.1763579e-09 3.0412526e-06 -1.8510134e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096193 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202142 estimated relative force accuracy = 3.6746387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.036294899 -4.3280828 2650.633 2650.6268 1306.9878 0.004361385 -0.034741262 0.0010557408 -99.807962 2615.9714 2615.9652 1289.8967 0.0043043524 -0.03428696 0.0010419351 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916217 -1.7845023 -2.4536066) to (3.0916217 1.7845023 2.4536066) with tilt (6.1763579e-09 3.0412526e-06 -1.8510134e-08) triclinic box = (-3.0916217 -1.7849488 -2.4536066) to (3.0916217 1.7849488 2.4536066) with tilt (6.1763579e-09 3.0412526e-06 -1.8510134e-08) triclinic box = (-3.0916217 -1.7849488 -2.4542205) to (3.0916217 1.7849488 2.4542205) with tilt (6.1763579e-09 3.0412526e-06 -1.8510134e-08) triclinic box = (-3.0916217 -1.7849488 -2.4542205) to (3.0916217 1.7849488 2.4542205) with tilt (6.1779031e-09 3.0412526e-06 -1.8510134e-08) triclinic box = (-3.0916217 -1.7849488 -2.4542205) to (3.0916217 1.7849488 2.4542205) with tilt (6.1779031e-09 3.0420135e-06 -1.8510134e-08) triclinic box = (-3.0916217 -1.7849488 -2.4542205) to (3.0916217 1.7849488 2.4542205) with tilt (6.1779031e-09 3.0420135e-06 -1.8514765e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095015 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206389 estimated relative force accuracy = 3.6759177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.025193538 -4.3280881 1751.9016 1751.8957 14.033705 0.00055303907 -0.025560199 0.00048252297 -99.808082 1728.9924 1728.9867 13.85019 0.00054580713 -0.025225955 0.00047621315 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.092395 -1.7849488 -2.4542205) to (3.092395 1.7849488 2.4542205) with tilt (6.1779031e-09 3.0420135e-06 -1.8514765e-08) triclinic box = (-3.092395 -1.7853952 -2.4542205) to (3.092395 1.7853952 2.4542205) with tilt (6.1779031e-09 3.0420135e-06 -1.8514765e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1779031e-09 3.0420135e-06 -1.8514765e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0420135e-06 -1.8514765e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0427744e-06 -1.8514765e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0427744e-06 -1.8519396e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093837 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210643 estimated relative force accuracy = 3.6771987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.014092464 -4.3280977 856.21573 856.2136 -1275.8392 -0.0016203388 -0.025679614 0.0042969422 -99.808305 845.01922 845.01712 -1259.1554 -0.0015991501 -0.025343809 0.0042407522 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931683 -1.7853952 -2.4548343) to (3.0931683 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0427744e-06 -1.8519396e-08) triclinic box = (-3.0931683 -1.7858417 -2.4548343) to (3.0931683 1.7858417 2.4548343) with tilt (6.1794484e-09 3.0427744e-06 -1.8519396e-08) triclinic box = (-3.0931683 -1.7858417 -2.4554482) to (3.0931683 1.7858417 2.4554482) with tilt (6.1794484e-09 3.0427744e-06 -1.8519396e-08) triclinic box = (-3.0931683 -1.7858417 -2.4554482) to (3.0931683 1.7858417 2.4554482) with tilt (6.1809936e-09 3.0427744e-06 -1.8519396e-08) triclinic box = (-3.0931683 -1.7858417 -2.4554482) to (3.0931683 1.7858417 2.4554482) with tilt (6.1809936e-09 3.0435352e-06 -1.8519396e-08) triclinic box = (-3.0931683 -1.7858417 -2.4554482) to (3.0931683 1.7858417 2.4554482) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109266 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214903 estimated relative force accuracy = 3.6784819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.0034028857 -4.328093 -33.522892 -33.580332 -2561.121 0.0031556987 -0.027903534 -0.004884387 -99.808197 -33.084522 -33.141211 -2527.6299 0.0031144324 -0.027538647 -0.0048205152 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0939416 -1.7858417 -2.4554482) to (3.0939416 1.7858417 2.4554482) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0939416 -1.7862882 -2.4554482) to (3.0939416 1.7862882 2.4554482) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0939416 -1.7862882 -2.4560621) to (3.0939416 1.7862882 2.4560621) with tilt (6.1809936e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0939416 -1.7862882 -2.4560621) to (3.0939416 1.7862882 2.4560621) with tilt (6.1825389e-09 3.0435352e-06 -1.8524027e-08) triclinic box = (-3.0939416 -1.7862882 -2.4560621) to (3.0939416 1.7862882 2.4560621) with tilt (6.1825389e-09 3.0442961e-06 -1.8524027e-08) triclinic box = (-3.0939416 -1.7862882 -2.4560621) to (3.0939416 1.7862882 2.4560621) with tilt (6.1825389e-09 3.0442961e-06 -1.8528658e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091482 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219171 estimated relative force accuracy = 3.6797671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.0081075564 -4.3280842 -918.82872 -918.84621 -3841.2012 -0.0025590422 -0.017904002 0.0015791149 -99.807994 -906.81344 -906.8307 -3790.9708 -0.0025255783 -0.017669876 0.0015584653 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0947149 -1.7862882 -2.4560621) to (3.0947149 1.7862882 2.4560621) with tilt (6.1825389e-09 3.0442961e-06 -1.8528658e-08) triclinic box = (-3.0947149 -1.7867346 -2.4560621) to (3.0947149 1.7867346 2.4560621) with tilt (6.1825389e-09 3.0442961e-06 -1.8528658e-08) triclinic box = (-3.0947149 -1.7867346 -2.4566759) to (3.0947149 1.7867346 2.4566759) with tilt (6.1825389e-09 3.0442961e-06 -1.8528658e-08) triclinic box = (-3.0947149 -1.7867346 -2.4566759) to (3.0947149 1.7867346 2.4566759) with tilt (6.1840841e-09 3.0442961e-06 -1.8528658e-08) triclinic box = (-3.0947149 -1.7867346 -2.4566759) to (3.0947149 1.7867346 2.4566759) with tilt (6.1840841e-09 3.045057e-06 -1.8528658e-08) triclinic box = (-3.0947149 -1.7867346 -2.4566759) to (3.0947149 1.7867346 2.4566759) with tilt (6.1840841e-09 3.045057e-06 -1.8533289e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090305 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223446 estimated relative force accuracy = 3.6810545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.019206261 -4.3280628 -1795.9851 -1796.0308 -5115.2163 0.0022423748 -0.030720476 1.1952299e-05 -99.807501 -1772.4995 -1772.5446 -5048.326 0.0022130519 -0.030318752 1.1796002e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0954882 -1.7867346 -2.4566759) to (3.0954882 1.7867346 2.4566759) with tilt (6.1840841e-09 3.045057e-06 -1.8533289e-08) triclinic box = (-3.0954882 -1.7871811 -2.4566759) to (3.0954882 1.7871811 2.4566759) with tilt (6.1840841e-09 3.045057e-06 -1.8533289e-08) triclinic box = (-3.0954882 -1.7871811 -2.4572898) to (3.0954882 1.7871811 2.4572898) with tilt (6.1840841e-09 3.045057e-06 -1.8533289e-08) triclinic box = (-3.0954882 -1.7871811 -2.4572898) to (3.0954882 1.7871811 2.4572898) with tilt (6.1856294e-09 3.045057e-06 -1.8533289e-08) triclinic box = (-3.0954882 -1.7871811 -2.4572898) to (3.0954882 1.7871811 2.4572898) with tilt (6.1856294e-09 3.0458179e-06 -1.8533289e-08) triclinic box = (-3.0954882 -1.7871811 -2.4572898) to (3.0954882 1.7871811 2.4572898) with tilt (6.1856294e-09 3.0458179e-06 -1.853792e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089128 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227728 estimated relative force accuracy = 3.6823439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.030305859 -4.3280451 -2672.5149 -2672.5267 -6388.4052 -0.00011419813 -0.028787298 0.0034258937 -99.807091 -2637.5671 -2637.5787 -6304.8657 -0.0001127048 -0.028410854 0.0033810942 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962615 -1.7871811 -2.4572898) to (3.0962615 1.7871811 2.4572898) with tilt (6.1856294e-09 3.0458179e-06 -1.853792e-08) triclinic box = (-3.0962615 -1.7876275 -2.4572898) to (3.0962615 1.7876275 2.4572898) with tilt (6.1856294e-09 3.0458179e-06 -1.853792e-08) triclinic box = (-3.0962615 -1.7876275 -2.4579036) to (3.0962615 1.7876275 2.4579036) with tilt (6.1856294e-09 3.0458179e-06 -1.853792e-08) triclinic box = (-3.0962615 -1.7876275 -2.4579036) to (3.0962615 1.7876275 2.4579036) with tilt (6.1871746e-09 3.0458179e-06 -1.853792e-08) triclinic box = (-3.0962615 -1.7876275 -2.4579036) to (3.0962615 1.7876275 2.4579036) with tilt (6.1871746e-09 3.0465788e-06 -1.853792e-08) triclinic box = (-3.0962615 -1.7876275 -2.4579036) to (3.0962615 1.7876275 2.4579036) with tilt (6.1871746e-09 3.0465788e-06 -1.8542551e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087951 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232016 estimated relative force accuracy = 3.6836354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.041402736 -4.3280243 -3544.3363 -3544.3304 -7656.424 0.0013031613 -0.026949566 0.0043319892 -99.806611 -3497.988 -3497.9821 -7556.303 0.0012861202 -0.026597154 0.0042753409 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970348 -1.7876275 -2.4579036) to (3.0970348 1.7876275 2.4579036) with tilt (6.1871746e-09 3.0465788e-06 -1.8542551e-08) triclinic box = (-3.0970348 -1.788074 -2.4579036) to (3.0970348 1.788074 2.4579036) with tilt (6.1871746e-09 3.0465788e-06 -1.8542551e-08) triclinic box = (-3.0970348 -1.788074 -2.4585175) to (3.0970348 1.788074 2.4585175) with tilt (6.1871746e-09 3.0465788e-06 -1.8542551e-08) triclinic box = (-3.0970348 -1.788074 -2.4585175) to (3.0970348 1.788074 2.4585175) with tilt (6.1887199e-09 3.0465788e-06 -1.8542551e-08) triclinic box = (-3.0970348 -1.788074 -2.4585175) to (3.0970348 1.788074 2.4585175) with tilt (6.1887199e-09 3.0473397e-06 -1.8542551e-08) triclinic box = (-3.0970348 -1.788074 -2.4585175) to (3.0970348 1.788074 2.4585175) with tilt (6.1887199e-09 3.0473397e-06 -1.8547182e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086774 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236312 estimated relative force accuracy = 3.684929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.052499985 -4.3279938 -4411.5248 -4411.523 -8920.3459 -0.0025183829 -0.036842397 0.0017769605 -99.80591 -4353.8365 -4353.8347 -8803.6969 -0.0024854506 -0.036360619 0.0017537237 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0978081 -1.788074 -2.4585175) to (3.0978081 1.788074 2.4585175) with tilt (6.1887199e-09 3.0473397e-06 -1.8547182e-08) triclinic box = (-3.0978081 -1.7885205 -2.4585175) to (3.0978081 1.7885205 2.4585175) with tilt (6.1887199e-09 3.0473397e-06 -1.8547182e-08) triclinic box = (-3.0978081 -1.7885205 -2.4591314) to (3.0978081 1.7885205 2.4591314) with tilt (6.1887199e-09 3.0473397e-06 -1.8547182e-08) triclinic box = (-3.0978081 -1.7885205 -2.4591314) to (3.0978081 1.7885205 2.4591314) with tilt (6.1902651e-09 3.0473397e-06 -1.8547182e-08) triclinic box = (-3.0978081 -1.7885205 -2.4591314) to (3.0978081 1.7885205 2.4591314) with tilt (6.1902651e-09 3.0481005e-06 -1.8547182e-08) triclinic box = (-3.0978081 -1.7885205 -2.4591314) to (3.0978081 1.7885205 2.4591314) with tilt (6.1902651e-09 3.0481005e-06 -1.8551813e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085598 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240615 estimated relative force accuracy = 3.6862247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.063597037 -4.3279628 -5274.6614 -5274.6499 -10180.924 -0.0052828172 -0.02942722 0.001450982 -99.805194 -5205.686 -5205.6747 -10047.791 -0.0052137352 -0.029042408 0.0014320079 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985814 -1.7885205 -2.4591314) to (3.0985814 1.7885205 2.4591314) with tilt (6.1902651e-09 3.0481005e-06 -1.8551813e-08) triclinic box = (-3.0985814 -1.7889669 -2.4591314) to (3.0985814 1.7889669 2.4591314) with tilt (6.1902651e-09 3.0481005e-06 -1.8551813e-08) triclinic box = (-3.0985814 -1.7889669 -2.4597452) to (3.0985814 1.7889669 2.4597452) with tilt (6.1902651e-09 3.0481005e-06 -1.8551813e-08) triclinic box = (-3.0985814 -1.7889669 -2.4597452) to (3.0985814 1.7889669 2.4597452) with tilt (6.1918104e-09 3.0481005e-06 -1.8551813e-08) triclinic box = (-3.0985814 -1.7889669 -2.4597452) to (3.0985814 1.7889669 2.4597452) with tilt (6.1918104e-09 3.0488614e-06 -1.8551813e-08) triclinic box = (-3.0985814 -1.7889669 -2.4597452) to (3.0985814 1.7889669 2.4597452) with tilt (6.1918104e-09 3.0488614e-06 -1.8556444e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084421 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244924 estimated relative force accuracy = 3.6875225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.07469325 -4.3279273 -6133.118 -6133.134 -11437.332 -0.00029070674 -0.030082961 0.00077200252 -99.804375 -6052.9168 -6052.9326 -11287.769 -0.00028690525 -0.029689574 0.00076190725 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993547 -1.7889669 -2.4597452) to (3.0993547 1.7889669 2.4597452) with tilt (6.1918104e-09 3.0488614e-06 -1.8556444e-08) triclinic box = (-3.0993547 -1.7894134 -2.4597452) to (3.0993547 1.7894134 2.4597452) with tilt (6.1918104e-09 3.0488614e-06 -1.8556444e-08) triclinic box = (-3.0993547 -1.7894134 -2.4603591) to (3.0993547 1.7894134 2.4603591) with tilt (6.1918104e-09 3.0488614e-06 -1.8556444e-08) triclinic box = (-3.0993547 -1.7894134 -2.4603591) to (3.0993547 1.7894134 2.4603591) with tilt (6.1933556e-09 3.0488614e-06 -1.8556444e-08) triclinic box = (-3.0993547 -1.7894134 -2.4603591) to (3.0993547 1.7894134 2.4603591) with tilt (6.1933556e-09 3.0496223e-06 -1.8556444e-08) triclinic box = (-3.0993547 -1.7894134 -2.4603591) to (3.0993547 1.7894134 2.4603591) with tilt (6.1933556e-09 3.0496223e-06 -1.8561075e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083245 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224924 estimated relative force accuracy = 3.6888224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.085788907 -4.3278794 -6986.6752 -6986.6794 -12688.34 -0.00012737282 -0.026125104 0.0017099242 -99.80327 -6895.3123 -6895.3164 -12522.417 -0.0001257072 -0.025783473 0.001687564 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001279 -1.7894134 -2.4603591) to (3.1001279 1.7894134 2.4603591) with tilt (6.1933556e-09 3.0496223e-06 -1.8561075e-08) triclinic box = (-3.1001279 -1.7898598 -2.4603591) to (3.1001279 1.7898598 2.4603591) with tilt (6.1933556e-09 3.0496223e-06 -1.8561075e-08) triclinic box = (-3.1001279 -1.7898598 -2.460973) to (3.1001279 1.7898598 2.460973) with tilt (6.1933556e-09 3.0496223e-06 -1.8561075e-08) triclinic box = (-3.1001279 -1.7898598 -2.460973) to (3.1001279 1.7898598 2.460973) with tilt (6.1949009e-09 3.0496223e-06 -1.8561075e-08) triclinic box = (-3.1001279 -1.7898598 -2.460973) to (3.1001279 1.7898598 2.460973) with tilt (6.1949009e-09 3.0503832e-06 -1.8561075e-08) triclinic box = (-3.1001279 -1.7898598 -2.460973) to (3.1001279 1.7898598 2.460973) with tilt (6.1949009e-09 3.0503832e-06 -1.8565706e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082069 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253564 estimated relative force accuracy = 3.6901244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.096882469 -4.3278356 -7836.8555 -7836.8518 -13936.721 -0.0016068907 -0.0089937364 0.00070799921 -99.802261 -7734.375 -7734.3714 -13754.475 -0.0015858778 -0.0088761277 0.00069874089 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1009012 -1.7898598 -2.460973) to (3.1009012 1.7898598 2.460973) with tilt (6.1949009e-09 3.0503832e-06 -1.8565706e-08) triclinic box = (-3.1009012 -1.7903063 -2.460973) to (3.1009012 1.7903063 2.460973) with tilt (6.1949009e-09 3.0503832e-06 -1.8565706e-08) triclinic box = (-3.1009012 -1.7903063 -2.4615868) to (3.1009012 1.7903063 2.4615868) with tilt (6.1949009e-09 3.0503832e-06 -1.8565706e-08) triclinic box = (-3.1009012 -1.7903063 -2.4615868) to (3.1009012 1.7903063 2.4615868) with tilt (6.1964461e-09 3.0503832e-06 -1.8565706e-08) triclinic box = (-3.1009012 -1.7903063 -2.4615868) to (3.1009012 1.7903063 2.4615868) with tilt (6.1964461e-09 3.0511441e-06 -1.8565706e-08) triclinic box = (-3.1009012 -1.7903063 -2.4615868) to (3.1009012 1.7903063 2.4615868) with tilt (6.1964461e-09 3.0511441e-06 -1.8570337e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080893 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257894 estimated relative force accuracy = 3.6914284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.10797769 -4.3277826 -8681.6036 -8681.5981 -15181.026 0.0028992215 -0.027192518 -0.0010583627 -99.801039 -8568.0765 -8568.0712 -14982.508 0.0028613092 -0.026836929 -0.0010445227 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016745 -1.7903063 -2.4615868) to (3.1016745 1.7903063 2.4615868) with tilt (6.1964461e-09 3.0511441e-06 -1.8570337e-08) triclinic box = (-3.1016745 -1.7907528 -2.4615868) to (3.1016745 1.7907528 2.4615868) with tilt (6.1964461e-09 3.0511441e-06 -1.8570337e-08) triclinic box = (-3.1016745 -1.7907528 -2.4622007) to (3.1016745 1.7907528 2.4622007) with tilt (6.1964461e-09 3.0511441e-06 -1.8570337e-08) triclinic box = (-3.1016745 -1.7907528 -2.4622007) to (3.1016745 1.7907528 2.4622007) with tilt (6.1979914e-09 3.0511441e-06 -1.8570337e-08) triclinic box = (-3.1016745 -1.7907528 -2.4622007) to (3.1016745 1.7907528 2.4622007) with tilt (6.1979914e-09 3.051905e-06 -1.8570337e-08) triclinic box = (-3.1016745 -1.7907528 -2.4622007) to (3.1016745 1.7907528 2.4622007) with tilt (6.1979914e-09 3.051905e-06 -1.8574968e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079717 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262231 estimated relative force accuracy = 3.6927346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.11907196 -4.3277233 -9522.4832 -9522.4658 -16420.634 -0.0019616784 -0.029180195 -0.0041177747 -99.799671 -9397.9602 -9397.9431 -16205.905 -0.001936026 -0.028798614 -0.0040639276 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024478 -1.7907528 -2.4622007) to (3.1024478 1.7907528 2.4622007) with tilt (6.1979914e-09 3.051905e-06 -1.8574968e-08) triclinic box = (-3.1024478 -1.7911992 -2.4622007) to (3.1024478 1.7911992 2.4622007) with tilt (6.1979914e-09 3.051905e-06 -1.8574968e-08) triclinic box = (-3.1024478 -1.7911992 -2.4628145) to (3.1024478 1.7911992 2.4628145) with tilt (6.1979914e-09 3.051905e-06 -1.8574968e-08) triclinic box = (-3.1024478 -1.7911992 -2.4628145) to (3.1024478 1.7911992 2.4628145) with tilt (6.1995366e-09 3.051905e-06 -1.8574968e-08) triclinic box = (-3.1024478 -1.7911992 -2.4628145) to (3.1024478 1.7911992 2.4628145) with tilt (6.1995366e-09 3.0526659e-06 -1.8574968e-08) triclinic box = (-3.1024478 -1.7911992 -2.4628145) to (3.1024478 1.7911992 2.4628145) with tilt (6.1995366e-09 3.0526659e-06 -1.8579599e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078542 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266576 estimated relative force accuracy = 3.6940428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.13016473 -4.3276601 -10358.825 -10358.866 -17656.085 0.0034297341 -0.03551777 -0.0014533122 -99.798214 -10223.366 -10223.406 -17425.201 0.0033848844 -0.035053313 -0.0014343077 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1032211 -1.7911992 -2.4628145) to (3.1032211 1.7911992 2.4628145) with tilt (6.1995366e-09 3.0526659e-06 -1.8579599e-08) triclinic box = (-3.1032211 -1.7916457 -2.4628145) to (3.1032211 1.7916457 2.4628145) with tilt (6.1995366e-09 3.0526659e-06 -1.8579599e-08) triclinic box = (-3.1032211 -1.7916457 -2.4634284) to (3.1032211 1.7916457 2.4634284) with tilt (6.1995366e-09 3.0526659e-06 -1.8579599e-08) triclinic box = (-3.1032211 -1.7916457 -2.4634284) to (3.1032211 1.7916457 2.4634284) with tilt (6.2010819e-09 3.0526659e-06 -1.8579599e-08) triclinic box = (-3.1032211 -1.7916457 -2.4634284) to (3.1032211 1.7916457 2.4634284) with tilt (6.2010819e-09 3.0534267e-06 -1.8579599e-08) triclinic box = (-3.1032211 -1.7916457 -2.4634284) to (3.1032211 1.7916457 2.4634284) with tilt (6.2010819e-09 3.0534267e-06 -1.858423e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077366 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270927 estimated relative force accuracy = 3.6953531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.1412572 -4.3275938 -11190.889 -11190.881 -18888.372 0.0029175938 -0.018406345 0.0016126656 -99.796684 -11044.548 -11044.54 -18641.374 0.0028794412 -0.018165651 0.0015915772 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039944 -1.7916457 -2.4634284) to (3.1039944 1.7916457 2.4634284) with tilt (6.2010819e-09 3.0534267e-06 -1.858423e-08) triclinic box = (-3.1039944 -1.7920921 -2.4634284) to (3.1039944 1.7920921 2.4634284) with tilt (6.2010819e-09 3.0534267e-06 -1.858423e-08) triclinic box = (-3.1039944 -1.7920921 -2.4640423) to (3.1039944 1.7920921 2.4640423) with tilt (6.2010819e-09 3.0534267e-06 -1.858423e-08) triclinic box = (-3.1039944 -1.7920921 -2.4640423) to (3.1039944 1.7920921 2.4640423) with tilt (6.2026271e-09 3.0534267e-06 -1.858423e-08) triclinic box = (-3.1039944 -1.7920921 -2.4640423) to (3.1039944 1.7920921 2.4640423) with tilt (6.2026271e-09 3.0541876e-06 -1.858423e-08) triclinic box = (-3.1039944 -1.7920921 -2.4640423) to (3.1039944 1.7920921 2.4640423) with tilt (6.2026271e-09 3.0541876e-06 -1.8588861e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076191 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275285 estimated relative force accuracy = 3.6966655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.15234921 -4.3275197 -12018.058 -12018.067 -20116.462 -0.0023495908 -0.027364204 -0.0024355561 -99.794976 -11860.901 -11860.91 -19853.404 -0.0023188658 -0.02700637 -0.002403707 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047677 -1.7920921 -2.4640423) to (3.1047677 1.7920921 2.4640423) with tilt (6.2026271e-09 3.0541876e-06 -1.8588861e-08) triclinic box = (-3.1047677 -1.7925386 -2.4640423) to (3.1047677 1.7925386 2.4640423) with tilt (6.2026271e-09 3.0541876e-06 -1.8588861e-08) triclinic box = (-3.1047677 -1.7925386 -2.4646561) to (3.1047677 1.7925386 2.4646561) with tilt (6.2026271e-09 3.0541876e-06 -1.8588861e-08) triclinic box = (-3.1047677 -1.7925386 -2.4646561) to (3.1047677 1.7925386 2.4646561) with tilt (6.2041723e-09 3.0541876e-06 -1.8588861e-08) triclinic box = (-3.1047677 -1.7925386 -2.4646561) to (3.1047677 1.7925386 2.4646561) with tilt (6.2041723e-09 3.0549485e-06 -1.8588861e-08) triclinic box = (-3.1047677 -1.7925386 -2.4646561) to (3.1047677 1.7925386 2.4646561) with tilt (6.2041723e-09 3.0549485e-06 -1.8593492e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075016 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279649 estimated relative force accuracy = 3.69798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.16344139 -4.3274403 -12841.425 -12841.411 -21339.304 -0.0004407037 -0.019665188 -0.0013225701 -99.793145 -12673.501 -12673.487 -21060.255 -0.00043494074 -0.019408031 -0.0013052752 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105541 -1.7925386 -2.4646561) to (3.105541 1.7925386 2.4646561) with tilt (6.2041723e-09 3.0549485e-06 -1.8593492e-08) triclinic box = (-3.105541 -1.7929851 -2.4646561) to (3.105541 1.7929851 2.4646561) with tilt (6.2041723e-09 3.0549485e-06 -1.8593492e-08) triclinic box = (-3.105541 -1.7929851 -2.46527) to (3.105541 1.7929851 2.46527) with tilt (6.2041723e-09 3.0549485e-06 -1.8593492e-08) triclinic box = (-3.105541 -1.7929851 -2.46527) to (3.105541 1.7929851 2.46527) with tilt (6.2057176e-09 3.0549485e-06 -1.8593492e-08) triclinic box = (-3.105541 -1.7929851 -2.46527) to (3.105541 1.7929851 2.46527) with tilt (6.2057176e-09 3.0557094e-06 -1.8593492e-08) triclinic box = (-3.105541 -1.7929851 -2.46527) to (3.105541 1.7929851 2.46527) with tilt (6.2057176e-09 3.0557094e-06 -1.8598123e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073841 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284021 estimated relative force accuracy = 3.6992965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.1745308 -4.3273607 -13660.909 -13660.908 -22559.872 -0.0018722639 -0.031218921 0.0036751906 -99.791309 -13482.269 -13482.268 -22264.862 -0.0018477808 -0.03081068 0.0036271312 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063143 -1.7929851 -2.46527) to (3.1063143 1.7929851 2.46527) with tilt (6.2057176e-09 3.0557094e-06 -1.8598123e-08) triclinic box = (-3.1063143 -1.7934315 -2.46527) to (3.1063143 1.7934315 2.46527) with tilt (6.2057176e-09 3.0557094e-06 -1.8598123e-08) triclinic box = (-3.1063143 -1.7934315 -2.4658839) to (3.1063143 1.7934315 2.4658839) with tilt (6.2057176e-09 3.0557094e-06 -1.8598123e-08) triclinic box = (-3.1063143 -1.7934315 -2.4658839) to (3.1063143 1.7934315 2.4658839) with tilt (6.2072628e-09 3.0557094e-06 -1.8598123e-08) triclinic box = (-3.1063143 -1.7934315 -2.4658839) to (3.1063143 1.7934315 2.4658839) with tilt (6.2072628e-09 3.0564703e-06 -1.8598123e-08) triclinic box = (-3.1063143 -1.7934315 -2.4658839) to (3.1063143 1.7934315 2.4658839) with tilt (6.2072628e-09 3.0564703e-06 -1.8602754e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072666 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000122884 estimated relative force accuracy = 3.7006152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.18562136 -4.327273 -14475.673 -14475.672 -23776.657 0.0010924982 -0.024594621 0.0010594431 -99.789288 -14286.379 -14286.377 -23465.736 0.0010782119 -0.024273003 0.0010455891 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070876 -1.7934315 -2.4658839) to (3.1070876 1.7934315 2.4658839) with tilt (6.2072628e-09 3.0564703e-06 -1.8602754e-08) triclinic box = (-3.1070876 -1.793878 -2.4658839) to (3.1070876 1.793878 2.4658839) with tilt (6.2072628e-09 3.0564703e-06 -1.8602754e-08) triclinic box = (-3.1070876 -1.793878 -2.4664977) to (3.1070876 1.793878 2.4664977) with tilt (6.2072628e-09 3.0564703e-06 -1.8602754e-08) triclinic box = (-3.1070876 -1.793878 -2.4664977) to (3.1070876 1.793878 2.4664977) with tilt (6.2088081e-09 3.0564703e-06 -1.8602754e-08) triclinic box = (-3.1070876 -1.793878 -2.4664977) to (3.1070876 1.793878 2.4664977) with tilt (6.2088081e-09 3.0572312e-06 -1.8602754e-08) triclinic box = (-3.1070876 -1.793878 -2.4664977) to (3.1070876 1.793878 2.4664977) with tilt (6.2088081e-09 3.0572312e-06 -1.8607385e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071491 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292786 estimated relative force accuracy = 3.7019359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.1967124 -4.3271792 -15286.061 -15286.073 -24987.828 -0.0001963237 -0.02407243 0.0010989484 -99.787124 -15086.169 -15086.181 -24661.069 -0.00019375643 -0.023757642 0.0010845777 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078609 -1.793878 -2.4664977) to (3.1078609 1.793878 2.4664977) with tilt (6.2088081e-09 3.0572312e-06 -1.8607385e-08) triclinic box = (-3.1078609 -1.7943244 -2.4664977) to (3.1078609 1.7943244 2.4664977) with tilt (6.2088081e-09 3.0572312e-06 -1.8607385e-08) triclinic box = (-3.1078609 -1.7943244 -2.4671116) to (3.1078609 1.7943244 2.4671116) with tilt (6.2088081e-09 3.0572312e-06 -1.8607385e-08) triclinic box = (-3.1078609 -1.7943244 -2.4671116) to (3.1078609 1.7943244 2.4671116) with tilt (6.2103533e-09 3.0572312e-06 -1.8607385e-08) triclinic box = (-3.1078609 -1.7943244 -2.4671116) to (3.1078609 1.7943244 2.4671116) with tilt (6.2103533e-09 3.057992e-06 -1.8607385e-08) triclinic box = (-3.1078609 -1.7943244 -2.4671116) to (3.1078609 1.7943244 2.4671116) with tilt (6.2103533e-09 3.057992e-06 -1.8612016e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070317 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012297178 estimated relative force accuracy = 3.7032587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.2078006 -4.3270811 -16092.597 -16092.595 -26196.158 0.00044064546 -0.030090421 -0.0022115718 -99.784861 -15882.159 -15882.156 -25853.597 0.00043488326 -0.029696937 -0.0021826517 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1086342 -1.7943244 -2.4671116) to (3.1086342 1.7943244 2.4671116) with tilt (6.2103533e-09 3.057992e-06 -1.8612016e-08) triclinic box = (-3.1086342 -1.7947709 -2.4671116) to (3.1086342 1.7947709 2.4671116) with tilt (6.2103533e-09 3.057992e-06 -1.8612016e-08) triclinic box = (-3.1086342 -1.7947709 -2.4677254) to (3.1086342 1.7947709 2.4677254) with tilt (6.2103533e-09 3.057992e-06 -1.8612016e-08) triclinic box = (-3.1086342 -1.7947709 -2.4677254) to (3.1086342 1.7947709 2.4677254) with tilt (6.2118986e-09 3.057992e-06 -1.8612016e-08) triclinic box = (-3.1086342 -1.7947709 -2.4677254) to (3.1086342 1.7947709 2.4677254) with tilt (6.2118986e-09 3.0587529e-06 -1.8612016e-08) triclinic box = (-3.1086342 -1.7947709 -2.4677254) to (3.1086342 1.7947709 2.4677254) with tilt (6.2118986e-09 3.0587529e-06 -1.8616647e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31069142 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012301578 estimated relative force accuracy = 3.7045836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 608 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0.21888887 -4.3269805 -16894.759 -16894.744 -27401.115 -0.0018198596 -0.03700895 -0.0084229771 -99.782541 -16673.831 -16673.816 -27042.798 -0.0017960618 -0.036524994 -0.008312832 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5288 Ave neighs/atom = 528.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 143.62697069209147571 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.092395 -1.7947709 -2.4677254) to (3.092395 1.7947709 2.4677254) with tilt (6.2118986e-09 3.0587529e-06 -1.8616647e-08) triclinic box = (-3.092395 -1.7853952 -2.4677254) to (3.092395 1.7853952 2.4677254) with tilt (6.2118986e-09 3.0587529e-06 -1.8616647e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.2118986e-09 3.0587529e-06 -1.8616647e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0587529e-06 -1.8616647e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0427744e-06 -1.8616647e-08) triclinic box = (-3.092395 -1.7853952 -2.4548343) to (3.092395 1.7853952 2.4548343) with tilt (6.1794484e-09 3.0427744e-06 -1.8519396e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093837 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210643 estimated relative force accuracy = 3.6771987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 608 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 608 0 -4.3280977 856.21573 856.2136 -1275.8392 -0.0016203371 -0.025679608 0.0042969449 -99.808305 845.01922 845.01712 -1259.1554 -0.0015991484 -0.025343803 0.0042407548 611 0 -4.3280986 749.03561 749.02986 -1023.7438 -0.0022666439 -0.021292254 -0.0057275363 -99.808325 739.24067 739.235 -1010.3566 -0.0022370036 -0.021013821 -0.0056526388 Loop time of 0.0094846 on 1 procs for 3 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8083049843868 -99.8083254988034 -99.8083254988034 Force two-norm initial, final = 2.7486815 2.3025811 Force max component initial, final = 1.9960441 1.6028445 Final line search alpha, max atom move = 1.523171e-08 2.4414063e-08 Iterations, force evaluations = 3 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020397 | 0.0020397 | 0.0020397 | 0.0 | 21.50 Bond | 6.131e-06 | 6.131e-06 | 6.131e-06 | 0.0 | 0.06 Kspace | 0.0025634 | 0.0025634 | 0.0025634 | 0.0 | 27.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022574 | 0.00022574 | 0.00022574 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.654e-06 | 2.654e-06 | 2.654e-06 | 0.0 | 0.03 Other | | 0.004647 | | | 49.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31093794 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210738 estimated relative force accuracy = 3.6772273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 611 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 611 0.018330445 -4.3280986 749.03568 749.02993 -1026.9009 -0.0022666395 -0.021415336 -0.0057264954 -99.808325 739.24074 739.23506 -1013.4723 -0.0022369993 -0.021135293 -0.0056516115 632 0.0036620547 -4.3281016 400.07065 400.0556 -2248.5798 0.00050319327 -0.044104667 0.0012944193 -99.808396 394.83903 394.82418 -2219.1757 0.00049661314 -0.043527922 0.0012774925 Loop time of 0.00534578 on 1 procs for 21 steps with 10 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 = -99.8083254982121 -99.808395116545 -99.8083956901301 Force two-norm initial, final = 0.86348254 0.23057204 Force max component initial, final = 0.4227101 0.084448988 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021575 | 0.0021575 | 0.0021575 | 0.0 | 40.36 Bond | 6.472e-06 | 6.472e-06 | 6.472e-06 | 0.0 | 0.12 Kspace | 0.0028668 | 0.0028668 | 0.0028668 | 0.0 | 53.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025681 | 0.00025681 | 0.00025681 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-05 | | | 1.09 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-3.077153 -1.7855229 -2.4545735) to (3.077153 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.077153 -1.7765953 -2.4545735) to (3.077153 1.7765953 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.077153 -1.7765953 -2.4423006) to (3.077153 1.7765953 2.4423006) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.077153 -1.7765953 -2.4423006) to (3.077153 1.7765953 2.4423006) with tilt (4.7989983e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.077153 -1.7765953 -2.4423006) to (3.077153 1.7765953 2.4423006) with tilt (4.7989983e-09 3.010719e-06 -1.7538433e-08) triclinic box = (-3.077153 -1.7765953 -2.4423006) to (3.077153 1.7765953 2.4423006) with tilt (4.7989983e-09 3.010719e-06 -1.7450741e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012127 estimated relative force accuracy = 3.6520099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.22579639 -4.3271094 19142.47 19142.431 24325.972 -0.0035351968 -0.05011301 0.0033363557 -99.785514 18892.149 18892.111 24007.868 -0.003488968 -0.049457696 0.003292727 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0779262 -1.7765953 -2.4423006) to (3.0779262 1.7765953 2.4423006) with tilt (4.7989983e-09 3.010719e-06 -1.7450741e-08) triclinic box = (-3.0779262 -1.7770416 -2.4423006) to (3.0779262 1.7770416 2.4423006) with tilt (4.7989983e-09 3.010719e-06 -1.7450741e-08) triclinic box = (-3.0779262 -1.7770416 -2.4429143) to (3.0779262 1.7770416 2.4429143) with tilt (4.7989983e-09 3.010719e-06 -1.7450741e-08) triclinic box = (-3.0779262 -1.7770416 -2.4429143) to (3.0779262 1.7770416 2.4429143) with tilt (4.800204e-09 3.010719e-06 -1.7450741e-08) triclinic box = (-3.0779262 -1.7770416 -2.4429143) to (3.0779262 1.7770416 2.4429143) with tilt (4.800204e-09 3.0114755e-06 -1.7450741e-08) triclinic box = (-3.0779262 -1.7770416 -2.4429143) to (3.0779262 1.7770416 2.4429143) with tilt (4.800204e-09 3.0114755e-06 -1.7455126e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111619 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001213112 estimated relative force accuracy = 3.6532508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.21468263 -4.3271891 18168.55 18168.522 22956.57 -0.00066248192 -0.02842744 -0.0010603171 -99.787352 17930.965 17930.937 22656.373 -0.00065381883 -0.028055702 -0.0010464516 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0786993 -1.7770416 -2.4429143) to (3.0786993 1.7770416 2.4429143) with tilt (4.800204e-09 3.0114755e-06 -1.7455126e-08) triclinic box = (-3.0786993 -1.777488 -2.4429143) to (3.0786993 1.777488 2.4429143) with tilt (4.800204e-09 3.0114755e-06 -1.7455126e-08) triclinic box = (-3.0786993 -1.777488 -2.4435279) to (3.0786993 1.777488 2.4435279) with tilt (4.800204e-09 3.0114755e-06 -1.7455126e-08) triclinic box = (-3.0786993 -1.777488 -2.4435279) to (3.0786993 1.777488 2.4435279) with tilt (4.8014098e-09 3.0114755e-06 -1.7455126e-08) triclinic box = (-3.0786993 -1.777488 -2.4435279) to (3.0786993 1.777488 2.4435279) with tilt (4.8014098e-09 3.012232e-06 -1.7455126e-08) triclinic box = (-3.0786993 -1.777488 -2.4435279) to (3.0786993 1.777488 2.4435279) with tilt (4.8014098e-09 3.012232e-06 -1.745951e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111501 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012135248 estimated relative force accuracy = 3.6544938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.20357119 -4.3272846 17189.497 17189.481 21590.857 0.0079778935 -0.02980841 0.0049420496 -99.789553 16964.714 16964.698 21308.519 0.0078735687 -0.029418614 0.0048774237 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0794725 -1.777488 -2.4435279) to (3.0794725 1.777488 2.4435279) with tilt (4.8014098e-09 3.012232e-06 -1.745951e-08) triclinic box = (-3.0794725 -1.7779344 -2.4435279) to (3.0794725 1.7779344 2.4435279) with tilt (4.8014098e-09 3.012232e-06 -1.745951e-08) triclinic box = (-3.0794725 -1.7779344 -2.4441416) to (3.0794725 1.7779344 2.4441416) with tilt (4.8014098e-09 3.012232e-06 -1.745951e-08) triclinic box = (-3.0794725 -1.7779344 -2.4441416) to (3.0794725 1.7779344 2.4441416) with tilt (4.8026156e-09 3.012232e-06 -1.745951e-08) triclinic box = (-3.0794725 -1.7779344 -2.4441416) to (3.0794725 1.7779344 2.4441416) with tilt (4.8026156e-09 3.0129884e-06 -1.745951e-08) triclinic box = (-3.0794725 -1.7779344 -2.4441416) to (3.0794725 1.7779344 2.4441416) with tilt (4.8026156e-09 3.0129884e-06 -1.7463895e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111383 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012139382 estimated relative force accuracy = 3.6557389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.19245989 -4.3273787 16215.157 16215.11 20228.639 -0.0019643926 -0.037201866 -0.0033370841 -99.791725 16003.115 16003.069 19964.114 -0.0019387047 -0.036715387 -0.0032934459 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0802456 -1.7779344 -2.4441416) to (3.0802456 1.7779344 2.4441416) with tilt (4.8026156e-09 3.0129884e-06 -1.7463895e-08) triclinic box = (-3.0802456 -1.7783808 -2.4441416) to (3.0802456 1.7783808 2.4441416) with tilt (4.8026156e-09 3.0129884e-06 -1.7463895e-08) triclinic box = (-3.0802456 -1.7783808 -2.4447552) to (3.0802456 1.7783808 2.4447552) with tilt (4.8026156e-09 3.0129884e-06 -1.7463895e-08) triclinic box = (-3.0802456 -1.7783808 -2.4447552) to (3.0802456 1.7783808 2.4447552) with tilt (4.8038214e-09 3.0129884e-06 -1.7463895e-08) triclinic box = (-3.0802456 -1.7783808 -2.4447552) to (3.0802456 1.7783808 2.4447552) with tilt (4.8038214e-09 3.0137449e-06 -1.7463895e-08) triclinic box = (-3.0802456 -1.7783808 -2.4447552) to (3.0802456 1.7783808 2.4447552) with tilt (4.8038214e-09 3.0137449e-06 -1.7468279e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111265 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143524 estimated relative force accuracy = 3.6569861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.1813497 -4.3274619 15246.393 15246.395 18870.901 0.0041018398 -0.045880286 0.0013228797 -99.793643 15047.02 15047.022 18624.131 0.0040482011 -0.045280322 0.0013055808 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810188 -1.7783808 -2.4447552) to (3.0810188 1.7783808 2.4447552) with tilt (4.8038214e-09 3.0137449e-06 -1.7468279e-08) triclinic box = (-3.0810188 -1.7788272 -2.4447552) to (3.0810188 1.7788272 2.4447552) with tilt (4.8038214e-09 3.0137449e-06 -1.7468279e-08) triclinic box = (-3.0810188 -1.7788272 -2.4453689) to (3.0810188 1.7788272 2.4453689) with tilt (4.8038214e-09 3.0137449e-06 -1.7468279e-08) triclinic box = (-3.0810188 -1.7788272 -2.4453689) to (3.0810188 1.7788272 2.4453689) with tilt (4.8050272e-09 3.0137449e-06 -1.7468279e-08) triclinic box = (-3.0810188 -1.7788272 -2.4453689) to (3.0810188 1.7788272 2.4453689) with tilt (4.8050272e-09 3.0145014e-06 -1.7468279e-08) triclinic box = (-3.0810188 -1.7788272 -2.4453689) to (3.0810188 1.7788272 2.4453689) with tilt (4.8050272e-09 3.0145014e-06 -1.7472664e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111471 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147672 estimated relative force accuracy = 3.6582354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.17024068 -4.327542 14282.446 14282.465 17518.66 -0.0037534365 -0.013211519 0.0031154855 -99.795489 14095.678 14095.697 17289.573 -0.0037043539 -0.013038756 0.0030747451 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0817919 -1.7788272 -2.4453689) to (3.0817919 1.7788272 2.4453689) with tilt (4.8050272e-09 3.0145014e-06 -1.7472664e-08) triclinic box = (-3.0817919 -1.7792735 -2.4453689) to (3.0817919 1.7792735 2.4453689) with tilt (4.8050272e-09 3.0145014e-06 -1.7472664e-08) triclinic box = (-3.0817919 -1.7792735 -2.4459825) to (3.0817919 1.7792735 2.4459825) with tilt (4.8050272e-09 3.0145014e-06 -1.7472664e-08) triclinic box = (-3.0817919 -1.7792735 -2.4459825) to (3.0817919 1.7792735 2.4459825) with tilt (4.8062329e-09 3.0145014e-06 -1.7472664e-08) triclinic box = (-3.0817919 -1.7792735 -2.4459825) to (3.0817919 1.7792735 2.4459825) with tilt (4.8062329e-09 3.0152578e-06 -1.7472664e-08) triclinic box = (-3.0817919 -1.7792735 -2.4459825) to (3.0817919 1.7792735 2.4459825) with tilt (4.8062329e-09 3.0152578e-06 -1.7477049e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110291 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151828 estimated relative force accuracy = 3.6594868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.15912948 -4.327619 13322.87 13322.826 16170.002 -0.0010261337 -0.028699481 0.0068991069 -99.797266 13148.65 13148.607 15958.551 -0.0010127152 -0.028324186 0.0068088891 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0825651 -1.7792735 -2.4459825) to (3.0825651 1.7792735 2.4459825) with tilt (4.8062329e-09 3.0152578e-06 -1.7477049e-08) triclinic box = (-3.0825651 -1.7797199 -2.4459825) to (3.0825651 1.7797199 2.4459825) with tilt (4.8062329e-09 3.0152578e-06 -1.7477049e-08) triclinic box = (-3.0825651 -1.7797199 -2.4465961) to (3.0825651 1.7797199 2.4465961) with tilt (4.8062329e-09 3.0152578e-06 -1.7477049e-08) triclinic box = (-3.0825651 -1.7797199 -2.4465961) to (3.0825651 1.7797199 2.4465961) with tilt (4.8074387e-09 3.0152578e-06 -1.7477049e-08) triclinic box = (-3.0825651 -1.7797199 -2.4465961) to (3.0825651 1.7797199 2.4465961) with tilt (4.8074387e-09 3.0160143e-06 -1.7477049e-08) triclinic box = (-3.0825651 -1.7797199 -2.4465961) to (3.0825651 1.7797199 2.4465961) with tilt (4.8074387e-09 3.0160143e-06 -1.7481433e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109112 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001215599 estimated relative force accuracy = 3.6607404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.14802151 -4.3276864 12368.825 12368.839 14825.851 -0.0017805412 -0.029398711 0.0010719063 -99.798821 12207.082 12207.095 14631.977 -0.0017572575 -0.029014272 0.0010578893 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0833382 -1.7797199 -2.4465961) to (3.0833382 1.7797199 2.4465961) with tilt (4.8074387e-09 3.0160143e-06 -1.7481433e-08) triclinic box = (-3.0833382 -1.7801663 -2.4465961) to (3.0833382 1.7801663 2.4465961) with tilt (4.8074387e-09 3.0160143e-06 -1.7481433e-08) triclinic box = (-3.0833382 -1.7801663 -2.4472098) to (3.0833382 1.7801663 2.4472098) with tilt (4.8074387e-09 3.0160143e-06 -1.7481433e-08) triclinic box = (-3.0833382 -1.7801663 -2.4472098) to (3.0833382 1.7801663 2.4472098) with tilt (4.8086445e-09 3.0160143e-06 -1.7481433e-08) triclinic box = (-3.0833382 -1.7801663 -2.4472098) to (3.0833382 1.7801663 2.4472098) with tilt (4.8086445e-09 3.0167707e-06 -1.7481433e-08) triclinic box = (-3.0833382 -1.7801663 -2.4472098) to (3.0833382 1.7801663 2.4472098) with tilt (4.8086445e-09 3.0167707e-06 -1.7485818e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107933 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001216016 estimated relative force accuracy = 3.661996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.13691459 -4.3277501 11419.763 11419.759 13486.373 0.0017894263 -0.024318597 -0.0052778544 -99.800288 11270.43 11270.426 13310.016 0.0017660265 -0.024000589 -0.0052088373 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841114 -1.7801663 -2.4472098) to (3.0841114 1.7801663 2.4472098) with tilt (4.8086445e-09 3.0167707e-06 -1.7485818e-08) triclinic box = (-3.0841114 -1.7806127 -2.4472098) to (3.0841114 1.7806127 2.4472098) with tilt (4.8086445e-09 3.0167707e-06 -1.7485818e-08) triclinic box = (-3.0841114 -1.7806127 -2.4478234) to (3.0841114 1.7806127 2.4478234) with tilt (4.8086445e-09 3.0167707e-06 -1.7485818e-08) triclinic box = (-3.0841114 -1.7806127 -2.4478234) to (3.0841114 1.7806127 2.4478234) with tilt (4.8098503e-09 3.0167707e-06 -1.7485818e-08) triclinic box = (-3.0841114 -1.7806127 -2.4478234) to (3.0841114 1.7806127 2.4478234) with tilt (4.8098503e-09 3.0175272e-06 -1.7485818e-08) triclinic box = (-3.0841114 -1.7806127 -2.4478234) to (3.0841114 1.7806127 2.4478234) with tilt (4.8098503e-09 3.0175272e-06 -1.7490202e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106754 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164336 estimated relative force accuracy = 3.6632537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.12580609 -4.3278075 10475.279 10475.228 12151.679 -0.0019373831 -0.039979865 0.0016298278 -99.801612 10338.297 10338.246 11992.775 -0.0019120485 -0.039457059 0.001608515 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0848845 -1.7806127 -2.4478234) to (3.0848845 1.7806127 2.4478234) with tilt (4.8098503e-09 3.0175272e-06 -1.7490202e-08) triclinic box = (-3.0848845 -1.7810591 -2.4478234) to (3.0848845 1.7810591 2.4478234) with tilt (4.8098503e-09 3.0175272e-06 -1.7490202e-08) triclinic box = (-3.0848845 -1.7810591 -2.4484371) to (3.0848845 1.7810591 2.4484371) with tilt (4.8098503e-09 3.0175272e-06 -1.7490202e-08) triclinic box = (-3.0848845 -1.7810591 -2.4484371) to (3.0848845 1.7810591 2.4484371) with tilt (4.811056e-09 3.0175272e-06 -1.7490202e-08) triclinic box = (-3.0848845 -1.7810591 -2.4484371) to (3.0848845 1.7810591 2.4484371) with tilt (4.811056e-09 3.0182837e-06 -1.7490202e-08) triclinic box = (-3.0848845 -1.7810591 -2.4484371) to (3.0848845 1.7810591 2.4484371) with tilt (4.811056e-09 3.0182837e-06 -1.7494587e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105575 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001216852 estimated relative force accuracy = 3.6645136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.1146988 -4.3278639 9534.8202 9534.843 10820.586 -0.0036162117 -0.02060465 0.0011749291 -99.802914 9410.1359 9410.1584 10679.089 -0.0035689235 -0.020335209 0.0011595649 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0856577 -1.7810591 -2.4484371) to (3.0856577 1.7810591 2.4484371) with tilt (4.811056e-09 3.0182837e-06 -1.7494587e-08) triclinic box = (-3.0856577 -1.7815054 -2.4484371) to (3.0856577 1.7815054 2.4484371) with tilt (4.811056e-09 3.0182837e-06 -1.7494587e-08) triclinic box = (-3.0856577 -1.7815054 -2.4490507) to (3.0856577 1.7815054 2.4490507) with tilt (4.811056e-09 3.0182837e-06 -1.7494587e-08) triclinic box = (-3.0856577 -1.7815054 -2.4490507) to (3.0856577 1.7815054 2.4490507) with tilt (4.8122618e-09 3.0182837e-06 -1.7494587e-08) triclinic box = (-3.0856577 -1.7815054 -2.4490507) to (3.0856577 1.7815054 2.4490507) with tilt (4.8122618e-09 3.0190401e-06 -1.7494587e-08) triclinic box = (-3.0856577 -1.7815054 -2.4490507) to (3.0856577 1.7815054 2.4490507) with tilt (4.8122618e-09 3.0190401e-06 -1.7498972e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104396 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001217271 estimated relative force accuracy = 3.6657755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.10359363 -4.32791 8600.7482 8600.7284 9493.8073 0.0015310785 -0.038208372 -0.00055048173 -99.803975 8488.2785 8488.2589 9369.6594 0.001511057 -0.037708731 -0.00054328323 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0864308 -1.7815054 -2.4490507) to (3.0864308 1.7815054 2.4490507) with tilt (4.8122618e-09 3.0190401e-06 -1.7498972e-08) triclinic box = (-3.0864308 -1.7819518 -2.4490507) to (3.0864308 1.7819518 2.4490507) with tilt (4.8122618e-09 3.0190401e-06 -1.7498972e-08) triclinic box = (-3.0864308 -1.7819518 -2.4496644) to (3.0864308 1.7819518 2.4496644) with tilt (4.8122618e-09 3.0190401e-06 -1.7498972e-08) triclinic box = (-3.0864308 -1.7819518 -2.4496644) to (3.0864308 1.7819518 2.4496644) with tilt (4.8134676e-09 3.0190401e-06 -1.7498972e-08) triclinic box = (-3.0864308 -1.7819518 -2.4496644) to (3.0864308 1.7819518 2.4496644) with tilt (4.8134676e-09 3.0197966e-06 -1.7498972e-08) triclinic box = (-3.0864308 -1.7819518 -2.4496644) to (3.0864308 1.7819518 2.4496644) with tilt (4.8134676e-09 3.0197966e-06 -1.7503356e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103218 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176907 estimated relative force accuracy = 3.6670395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.092487395 -4.3279508 7670.6595 7670.617 8172.7105 0.0017418081 -0.029810237 -0.0026655055 -99.804918 7570.3524 7570.3104 8065.8382 0.001719031 -0.029420416 -0.0026306494 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.087204 -1.7819518 -2.4496644) to (3.087204 1.7819518 2.4496644) with tilt (4.8134676e-09 3.0197966e-06 -1.7503356e-08) triclinic box = (-3.087204 -1.7823982 -2.4496644) to (3.087204 1.7823982 2.4496644) with tilt (4.8134676e-09 3.0197966e-06 -1.7503356e-08) triclinic box = (-3.087204 -1.7823982 -2.450278) to (3.087204 1.7823982 2.450278) with tilt (4.8134676e-09 3.0197966e-06 -1.7503356e-08) triclinic box = (-3.087204 -1.7823982 -2.450278) to (3.087204 1.7823982 2.450278) with tilt (4.8146734e-09 3.0197966e-06 -1.7503356e-08) triclinic box = (-3.087204 -1.7823982 -2.450278) to (3.087204 1.7823982 2.450278) with tilt (4.8146734e-09 3.0205531e-06 -1.7503356e-08) triclinic box = (-3.087204 -1.7823982 -2.450278) to (3.087204 1.7823982 2.450278) with tilt (4.8146734e-09 3.0205531e-06 -1.7507741e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102039 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012181112 estimated relative force accuracy = 3.6683057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.081381729 -4.3279908 6744.9738 6744.9691 6854.6675 -0.0047453514 -0.024552011 0.012682166 -99.805838 6656.7716 6656.767 6765.0308 -0.0046832978 -0.024230951 0.012516325 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0879772 -1.7823982 -2.450278) to (3.0879772 1.7823982 2.450278) with tilt (4.8146734e-09 3.0205531e-06 -1.7507741e-08) triclinic box = (-3.0879772 -1.7828446 -2.450278) to (3.0879772 1.7828446 2.450278) with tilt (4.8146734e-09 3.0205531e-06 -1.7507741e-08) triclinic box = (-3.0879772 -1.7828446 -2.4508917) to (3.0879772 1.7828446 2.4508917) with tilt (4.8146734e-09 3.0205531e-06 -1.7507741e-08) triclinic box = (-3.0879772 -1.7828446 -2.4508917) to (3.0879772 1.7828446 2.4508917) with tilt (4.8158792e-09 3.0205531e-06 -1.7507741e-08) triclinic box = (-3.0879772 -1.7828446 -2.4508917) to (3.0879772 1.7828446 2.4508917) with tilt (4.8158792e-09 3.0213095e-06 -1.7507741e-08) triclinic box = (-3.0879772 -1.7828446 -2.4508917) to (3.0879772 1.7828446 2.4508917) with tilt (4.8158792e-09 3.0213095e-06 -1.7512125e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100861 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185323 estimated relative force accuracy = 3.6695739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.070277372 -4.3280216 5824.6652 5824.6471 5541.0671 -0.0001918235 -0.039617676 -0.001928931 -99.80655 5748.4976 5748.4797 5468.6081 -0.00018931507 -0.039099606 -0.0019037069 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0887503 -1.7828446 -2.4508917) to (3.0887503 1.7828446 2.4508917) with tilt (4.8158792e-09 3.0213095e-06 -1.7512125e-08) triclinic box = (-3.0887503 -1.783291 -2.4508917) to (3.0887503 1.783291 2.4508917) with tilt (4.8158792e-09 3.0213095e-06 -1.7512125e-08) triclinic box = (-3.0887503 -1.783291 -2.4515053) to (3.0887503 1.783291 2.4515053) with tilt (4.8158792e-09 3.0213095e-06 -1.7512125e-08) triclinic box = (-3.0887503 -1.783291 -2.4515053) to (3.0887503 1.783291 2.4515053) with tilt (4.8170849e-09 3.0213095e-06 -1.7512125e-08) triclinic box = (-3.0887503 -1.783291 -2.4515053) to (3.0887503 1.783291 2.4515053) with tilt (4.8170849e-09 3.022066e-06 -1.7512125e-08) triclinic box = (-3.0887503 -1.783291 -2.4515053) to (3.0887503 1.783291 2.4515053) with tilt (4.8170849e-09 3.022066e-06 -1.751651e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099683 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189542 estimated relative force accuracy = 3.6708442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.059174613 -4.3280456 4909.1228 4909.1191 4232.4637 -0.0092462565 -0.022352895 -0.0012460261 -99.807103 4844.9275 4844.9238 4177.1169 -0.0091253457 -0.022060592 -0.0012297321 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0895235 -1.783291 -2.4515053) to (3.0895235 1.783291 2.4515053) with tilt (4.8170849e-09 3.022066e-06 -1.751651e-08) triclinic box = (-3.0895235 -1.7837373 -2.4515053) to (3.0895235 1.7837373 2.4515053) with tilt (4.8170849e-09 3.022066e-06 -1.751651e-08) triclinic box = (-3.0895235 -1.7837373 -2.4521189) to (3.0895235 1.7837373 2.4521189) with tilt (4.8170849e-09 3.022066e-06 -1.751651e-08) triclinic box = (-3.0895235 -1.7837373 -2.4521189) to (3.0895235 1.7837373 2.4521189) with tilt (4.8182907e-09 3.022066e-06 -1.751651e-08) triclinic box = (-3.0895235 -1.7837373 -2.4521189) to (3.0895235 1.7837373 2.4521189) with tilt (4.8182907e-09 3.0228224e-06 -1.751651e-08) triclinic box = (-3.0895235 -1.7837373 -2.4521189) to (3.0895235 1.7837373 2.4521189) with tilt (4.8182907e-09 3.0228224e-06 -1.7520895e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098505 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193767 estimated relative force accuracy = 3.6721167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.048070055 -4.3280668 3998.0401 3998.0801 2928.1238 0.0027146071 -0.040109859 -0.0057556866 -99.807591 3945.7588 3945.7982 2889.8335 0.0026791089 -0.039585353 -0.005680421 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0902966 -1.7837373 -2.4521189) to (3.0902966 1.7837373 2.4521189) with tilt (4.8182907e-09 3.0228224e-06 -1.7520895e-08) triclinic box = (-3.0902966 -1.7841837 -2.4521189) to (3.0902966 1.7841837 2.4521189) with tilt (4.8182907e-09 3.0228224e-06 -1.7520895e-08) triclinic box = (-3.0902966 -1.7841837 -2.4527326) to (3.0902966 1.7841837 2.4527326) with tilt (4.8182907e-09 3.0228224e-06 -1.7520895e-08) triclinic box = (-3.0902966 -1.7841837 -2.4527326) to (3.0902966 1.7841837 2.4527326) with tilt (4.8194965e-09 3.0228224e-06 -1.7520895e-08) triclinic box = (-3.0902966 -1.7841837 -2.4527326) to (3.0902966 1.7841837 2.4527326) with tilt (4.8194965e-09 3.0235789e-06 -1.7520895e-08) triclinic box = (-3.0902966 -1.7841837 -2.4527326) to (3.0902966 1.7841837 2.4527326) with tilt (4.8194965e-09 3.0235789e-06 -1.7525279e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097327 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197999 estimated relative force accuracy = 3.6733912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.036966627 -4.3280868 3091.1625 3091.1885 1626.9288 -0.00027153992 -0.013710415 0.00094266497 -99.808053 3050.7402 3050.7659 1605.6539 -0.00026798906 -0.013531128 0.00093033799 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0910698 -1.7841837 -2.4527326) to (3.0910698 1.7841837 2.4527326) with tilt (4.8194965e-09 3.0235789e-06 -1.7525279e-08) triclinic box = (-3.0910698 -1.7846301 -2.4527326) to (3.0910698 1.7846301 2.4527326) with tilt (4.8194965e-09 3.0235789e-06 -1.7525279e-08) triclinic box = (-3.0910698 -1.7846301 -2.4533462) to (3.0910698 1.7846301 2.4533462) with tilt (4.8194965e-09 3.0235789e-06 -1.7525279e-08) triclinic box = (-3.0910698 -1.7846301 -2.4533462) to (3.0910698 1.7846301 2.4533462) with tilt (4.8207023e-09 3.0235789e-06 -1.7525279e-08) triclinic box = (-3.0910698 -1.7846301 -2.4533462) to (3.0910698 1.7846301 2.4533462) with tilt (4.8207023e-09 3.0243354e-06 -1.7525279e-08) triclinic box = (-3.0910698 -1.7846301 -2.4533462) to (3.0910698 1.7846301 2.4533462) with tilt (4.8207023e-09 3.0243354e-06 -1.7529664e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096149 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202238 estimated relative force accuracy = 3.6746678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.02586649 -4.3280919 2189.9999 2190.0266 330.91803 0.0031576634 -0.036073548 -0.0067278078 -99.80817 2161.3619 2161.3882 326.5907 0.0031163715 -0.035601824 -0.00663983 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0918429 -1.7846301 -2.4533462) to (3.0918429 1.7846301 2.4533462) with tilt (4.8207023e-09 3.0243354e-06 -1.7529664e-08) triclinic box = (-3.0918429 -1.7850765 -2.4533462) to (3.0918429 1.7850765 2.4533462) with tilt (4.8207023e-09 3.0243354e-06 -1.7529664e-08) triclinic box = (-3.0918429 -1.7850765 -2.4539599) to (3.0918429 1.7850765 2.4539599) with tilt (4.8207023e-09 3.0243354e-06 -1.7529664e-08) triclinic box = (-3.0918429 -1.7850765 -2.4539599) to (3.0918429 1.7850765 2.4539599) with tilt (4.8219081e-09 3.0243354e-06 -1.7529664e-08) triclinic box = (-3.0918429 -1.7850765 -2.4539599) to (3.0918429 1.7850765 2.4539599) with tilt (4.8219081e-09 3.0250918e-06 -1.7529664e-08) triclinic box = (-3.0918429 -1.7850765 -2.4539599) to (3.0918429 1.7850765 2.4539599) with tilt (4.8219081e-09 3.0250918e-06 -1.7534049e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094972 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206484 estimated relative force accuracy = 3.6759465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.014764051 -4.3280988 1292.9525 1292.9181 -960.39108 0.0013357604 -0.037958992 0.00037516663 -99.808331 1276.0449 1276.011 -947.83231 0.001318293 -0.037462612 0.00037026067 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926161 -1.7850765 -2.4539599) to (3.0926161 1.7850765 2.4539599) with tilt (4.8219081e-09 3.0250918e-06 -1.7534049e-08) triclinic box = (-3.0926161 -1.7855229 -2.4539599) to (3.0926161 1.7855229 2.4539599) with tilt (4.8219081e-09 3.0250918e-06 -1.7534049e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8219081e-09 3.0250918e-06 -1.7534049e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0250918e-06 -1.7534049e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7534049e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093794 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210738 estimated relative force accuracy = 3.6772273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.0036620547 -4.3281016 400.07065 400.0556 -2248.5798 0.00050319415 -0.044104661 0.0012944203 -99.808396 394.83903 394.82418 -2219.1757 0.00049661401 -0.043527916 0.0012774935 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0933892 -1.7855229 -2.4545735) to (3.0933892 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.0933892 -1.7859692 -2.4545735) to (3.0933892 1.7859692 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.0933892 -1.7859692 -2.4551872) to (3.0933892 1.7859692 2.4551872) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.0933892 -1.7859692 -2.4551872) to (3.0933892 1.7859692 2.4551872) with tilt (4.8243196e-09 3.0258483e-06 -1.7538433e-08) triclinic box = (-3.0933892 -1.7859692 -2.4551872) to (3.0933892 1.7859692 2.4551872) with tilt (4.8243196e-09 3.0266048e-06 -1.7538433e-08) triclinic box = (-3.0933892 -1.7859692 -2.4551872) to (3.0933892 1.7859692 2.4551872) with tilt (4.8243196e-09 3.0266048e-06 -1.7542818e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092617 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214998 estimated relative force accuracy = 3.6785102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.0074376451 -4.3280935 -487.39684 -487.387 -3532.3154 0.0022899968 -0.040984359 0.00095130337 -99.808208 -481.02329 -481.01357 -3486.1242 0.0022600511 -0.040448418 0.00093886343 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0941624 -1.7859692 -2.4551872) to (3.0941624 1.7859692 2.4551872) with tilt (4.8243196e-09 3.0266048e-06 -1.7542818e-08) triclinic box = (-3.0941624 -1.7864156 -2.4551872) to (3.0941624 1.7864156 2.4551872) with tilt (4.8243196e-09 3.0266048e-06 -1.7542818e-08) triclinic box = (-3.0941624 -1.7864156 -2.4558008) to (3.0941624 1.7864156 2.4558008) with tilt (4.8243196e-09 3.0266048e-06 -1.7542818e-08) triclinic box = (-3.0941624 -1.7864156 -2.4558008) to (3.0941624 1.7864156 2.4558008) with tilt (4.8255254e-09 3.0266048e-06 -1.7542818e-08) triclinic box = (-3.0941624 -1.7864156 -2.4558008) to (3.0941624 1.7864156 2.4558008) with tilt (4.8255254e-09 3.0273612e-06 -1.7542818e-08) triclinic box = (-3.0941624 -1.7864156 -2.4558008) to (3.0941624 1.7864156 2.4558008) with tilt (4.8255254e-09 3.0273612e-06 -1.7547202e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109144 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219265 estimated relative force accuracy = 3.6797952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.018536566 -4.3280861 -1370.9068 -1370.9467 -4811.4831 0.0011903593 -0.026037257 -0.0036535622 -99.808037 -1352.9798 -1353.0191 -4748.5646 0.0011747933 -0.025696775 -0.0036057856 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0949355 -1.7864156 -2.4558008) to (3.0949355 1.7864156 2.4558008) with tilt (4.8255254e-09 3.0273612e-06 -1.7547202e-08) triclinic box = (-3.0949355 -1.786862 -2.4558008) to (3.0949355 1.786862 2.4558008) with tilt (4.8255254e-09 3.0273612e-06 -1.7547202e-08) triclinic box = (-3.0949355 -1.786862 -2.4564144) to (3.0949355 1.786862 2.4564144) with tilt (4.8255254e-09 3.0273612e-06 -1.7547202e-08) triclinic box = (-3.0949355 -1.786862 -2.4564144) to (3.0949355 1.786862 2.4564144) with tilt (4.8267312e-09 3.0273612e-06 -1.7547202e-08) triclinic box = (-3.0949355 -1.786862 -2.4564144) to (3.0949355 1.786862 2.4564144) with tilt (4.8267312e-09 3.0281177e-06 -1.7547202e-08) triclinic box = (-3.0949355 -1.786862 -2.4564144) to (3.0949355 1.786862 2.4564144) with tilt (4.8267312e-09 3.0281177e-06 -1.7551587e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090263 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223539 estimated relative force accuracy = 3.6810823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.029636904 -4.3280573 -2245.4899 -2245.5011 -6083.4881 -0.0024330804 -0.041388469 0.0018395961 -99.807374 -2216.1262 -2216.1372 -6003.936 -0.0024012636 -0.040847243 0.0018155401 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957087 -1.786862 -2.4564144) to (3.0957087 1.786862 2.4564144) with tilt (4.8267312e-09 3.0281177e-06 -1.7551587e-08) triclinic box = (-3.0957087 -1.7873084 -2.4564144) to (3.0957087 1.7873084 2.4564144) with tilt (4.8267312e-09 3.0281177e-06 -1.7551587e-08) triclinic box = (-3.0957087 -1.7873084 -2.4570281) to (3.0957087 1.7873084 2.4570281) with tilt (4.8267312e-09 3.0281177e-06 -1.7551587e-08) triclinic box = (-3.0957087 -1.7873084 -2.4570281) to (3.0957087 1.7873084 2.4570281) with tilt (4.8279369e-09 3.0281177e-06 -1.7551587e-08) triclinic box = (-3.0957087 -1.7873084 -2.4570281) to (3.0957087 1.7873084 2.4570281) with tilt (4.8279369e-09 3.0288741e-06 -1.7551587e-08) triclinic box = (-3.0957087 -1.7873084 -2.4570281) to (3.0957087 1.7873084 2.4570281) with tilt (4.8279369e-09 3.0288741e-06 -1.7555972e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089087 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001222782 estimated relative force accuracy = 3.6823715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.04073612 -4.3280393 -3119.9005 -3119.9336 -7355.1367 0.0021877002 -0.035459542 -0.0024504495 -99.806957 -3079.1024 -3079.135 -7258.9556 0.0021590923 -0.034995847 -0.0024184056 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0964818 -1.7873084 -2.4570281) to (3.0964818 1.7873084 2.4570281) with tilt (4.8279369e-09 3.0288741e-06 -1.7555972e-08) triclinic box = (-3.0964818 -1.7877548 -2.4570281) to (3.0964818 1.7877548 2.4570281) with tilt (4.8279369e-09 3.0288741e-06 -1.7555972e-08) triclinic box = (-3.0964818 -1.7877548 -2.4576417) to (3.0964818 1.7877548 2.4576417) with tilt (4.8279369e-09 3.0288741e-06 -1.7555972e-08) triclinic box = (-3.0964818 -1.7877548 -2.4576417) to (3.0964818 1.7877548 2.4576417) with tilt (4.8291427e-09 3.0288741e-06 -1.7555972e-08) triclinic box = (-3.0964818 -1.7877548 -2.4576417) to (3.0964818 1.7877548 2.4576417) with tilt (4.8291427e-09 3.0296306e-06 -1.7555972e-08) triclinic box = (-3.0964818 -1.7877548 -2.4576417) to (3.0964818 1.7877548 2.4576417) with tilt (4.8291427e-09 3.0296306e-06 -1.7560356e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108791 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232107 estimated relative force accuracy = 3.6836628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.051832667 -4.3280129 -3989.2277 -3989.2117 -8622.1441 0.0020240676 -0.017936344 -0.0010823238 -99.806348 -3937.0616 -3937.0458 -8509.3946 0.0019975994 -0.017701795 -0.0010681706 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.097255 -1.7877548 -2.4576417) to (3.097255 1.7877548 2.4576417) with tilt (4.8291427e-09 3.0296306e-06 -1.7560356e-08) triclinic box = (-3.097255 -1.7882012 -2.4576417) to (3.097255 1.7882012 2.4576417) with tilt (4.8291427e-09 3.0296306e-06 -1.7560356e-08) triclinic box = (-3.097255 -1.7882012 -2.4582554) to (3.097255 1.7882012 2.4582554) with tilt (4.8291427e-09 3.0296306e-06 -1.7560356e-08) triclinic box = (-3.097255 -1.7882012 -2.4582554) to (3.097255 1.7882012 2.4582554) with tilt (4.8303485e-09 3.0296306e-06 -1.7560356e-08) triclinic box = (-3.097255 -1.7882012 -2.4582554) to (3.097255 1.7882012 2.4582554) with tilt (4.8303485e-09 3.0303871e-06 -1.7560356e-08) triclinic box = (-3.097255 -1.7882012 -2.4582554) to (3.097255 1.7882012 2.4582554) with tilt (4.8303485e-09 3.0303871e-06 -1.7564741e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086733 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236402 estimated relative force accuracy = 3.6849562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.062929919 -4.32798 -4854.5205 -4854.4755 -9884.2151 -0.008960361 -0.027241953 -0.0017004917 -99.805591 -4791.0392 -4790.9948 -9754.9618 -0.0088431887 -0.026885717 -0.0016782548 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0980282 -1.7882012 -2.4582554) to (3.0980282 1.7882012 2.4582554) with tilt (4.8303485e-09 3.0303871e-06 -1.7564741e-08) triclinic box = (-3.0980282 -1.7886475 -2.4582554) to (3.0980282 1.7886475 2.4582554) with tilt (4.8303485e-09 3.0303871e-06 -1.7564741e-08) triclinic box = (-3.0980282 -1.7886475 -2.458869) to (3.0980282 1.7886475 2.458869) with tilt (4.8303485e-09 3.0303871e-06 -1.7564741e-08) triclinic box = (-3.0980282 -1.7886475 -2.458869) to (3.0980282 1.7886475 2.458869) with tilt (4.8315543e-09 3.0303871e-06 -1.7564741e-08) triclinic box = (-3.0980282 -1.7886475 -2.458869) to (3.0980282 1.7886475 2.458869) with tilt (4.8315543e-09 3.0311435e-06 -1.7564741e-08) triclinic box = (-3.0980282 -1.7886475 -2.458869) to (3.0980282 1.7886475 2.458869) with tilt (4.8315543e-09 3.0311435e-06 -1.7569125e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085557 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240704 estimated relative force accuracy = 3.6862516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.074028273 -4.3279477 -5715.4456 -5715.4621 -11143.259 -0.00013999632 -0.041979131 0.00028409954 -99.804846 -5640.7063 -5640.7225 -10997.541 -0.00013816562 -0.041430181 0.00028038445 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0988013 -1.7886475 -2.458869) to (3.0988013 1.7886475 2.458869) with tilt (4.8315543e-09 3.0311435e-06 -1.7569125e-08) triclinic box = (-3.0988013 -1.7890939 -2.458869) to (3.0988013 1.7890939 2.458869) with tilt (4.8315543e-09 3.0311435e-06 -1.7569125e-08) triclinic box = (-3.0988013 -1.7890939 -2.4594827) to (3.0988013 1.7890939 2.4594827) with tilt (4.8315543e-09 3.0311435e-06 -1.7569125e-08) triclinic box = (-3.0988013 -1.7890939 -2.4594827) to (3.0988013 1.7890939 2.4594827) with tilt (4.8327601e-09 3.0311435e-06 -1.7569125e-08) triclinic box = (-3.0988013 -1.7890939 -2.4594827) to (3.0988013 1.7890939 2.4594827) with tilt (4.8327601e-09 3.0319e-06 -1.7569125e-08) triclinic box = (-3.0988013 -1.7890939 -2.4594827) to (3.0988013 1.7890939 2.4594827) with tilt (4.8327601e-09 3.0319e-06 -1.757351e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084381 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012245013 estimated relative force accuracy = 3.6875492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.085123851 -4.3279061 -6571.4307 -6571.411 -12398.434 0.0014429406 -0.015405341 0.0010293099 -99.803886 -6485.4978 -6485.4784 -12236.303 0.0014240716 -0.01520389 0.0010158499 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0995745 -1.7890939 -2.4594827) to (3.0995745 1.7890939 2.4594827) with tilt (4.8327601e-09 3.0319e-06 -1.757351e-08) triclinic box = (-3.0995745 -1.7895403 -2.4594827) to (3.0995745 1.7895403 2.4594827) with tilt (4.8327601e-09 3.0319e-06 -1.757351e-08) triclinic box = (-3.0995745 -1.7895403 -2.4600963) to (3.0995745 1.7895403 2.4600963) with tilt (4.8327601e-09 3.0319e-06 -1.757351e-08) triclinic box = (-3.0995745 -1.7895403 -2.4600963) to (3.0995745 1.7895403 2.4600963) with tilt (4.8339658e-09 3.0319e-06 -1.757351e-08) triclinic box = (-3.0995745 -1.7895403 -2.4600963) to (3.0995745 1.7895403 2.4600963) with tilt (4.8339658e-09 3.0326564e-06 -1.757351e-08) triclinic box = (-3.0995745 -1.7895403 -2.4600963) to (3.0995745 1.7895403 2.4600963) with tilt (4.8339658e-09 3.0326564e-06 -1.7577895e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083205 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249328 estimated relative force accuracy = 3.6888488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.096218832 -4.3278584 -7423.1765 -7423.1953 -13648.278 0.00075393882 -0.046377366 0.00063839814 -99.802788 -7326.1056 -7326.1241 -13469.803 0.00074407976 -0.045770902 0.00063004998 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1003476 -1.7895403 -2.4600963) to (3.1003476 1.7895403 2.4600963) with tilt (4.8339658e-09 3.0326564e-06 -1.7577895e-08) triclinic box = (-3.1003476 -1.7899867 -2.4600963) to (3.1003476 1.7899867 2.4600963) with tilt (4.8339658e-09 3.0326564e-06 -1.7577895e-08) triclinic box = (-3.1003476 -1.7899867 -2.4607099) to (3.1003476 1.7899867 2.4607099) with tilt (4.8339658e-09 3.0326564e-06 -1.7577895e-08) triclinic box = (-3.1003476 -1.7899867 -2.4607099) to (3.1003476 1.7899867 2.4607099) with tilt (4.8351716e-09 3.0326564e-06 -1.7577895e-08) triclinic box = (-3.1003476 -1.7899867 -2.4607099) to (3.1003476 1.7899867 2.4607099) with tilt (4.8351716e-09 3.0334129e-06 -1.7577895e-08) triclinic box = (-3.1003476 -1.7899867 -2.4607099) to (3.1003476 1.7899867 2.4607099) with tilt (4.8351716e-09 3.0334129e-06 -1.7582279e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082029 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253651 estimated relative force accuracy = 3.6901505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.10731474 -4.3278081 -8270.7558 -8270.7537 -14894.445 -0.0033416306 -0.030767774 0.0036541362 -99.801626 -8162.6014 -8162.5993 -14699.674 -0.003297933 -0.030365432 0.0036063521 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1011208 -1.7899867 -2.4607099) to (3.1011208 1.7899867 2.4607099) with tilt (4.8351716e-09 3.0334129e-06 -1.7582279e-08) triclinic box = (-3.1011208 -1.7904331 -2.4607099) to (3.1011208 1.7904331 2.4607099) with tilt (4.8351716e-09 3.0334129e-06 -1.7582279e-08) triclinic box = (-3.1011208 -1.7904331 -2.4613236) to (3.1011208 1.7904331 2.4613236) with tilt (4.8351716e-09 3.0334129e-06 -1.7582279e-08) triclinic box = (-3.1011208 -1.7904331 -2.4613236) to (3.1011208 1.7904331 2.4613236) with tilt (4.8363774e-09 3.0334129e-06 -1.7582279e-08) triclinic box = (-3.1011208 -1.7904331 -2.4613236) to (3.1011208 1.7904331 2.4613236) with tilt (4.8363774e-09 3.0341694e-06 -1.7582279e-08) triclinic box = (-3.1011208 -1.7904331 -2.4613236) to (3.1011208 1.7904331 2.4613236) with tilt (4.8363774e-09 3.0341694e-06 -1.7586664e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080854 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001225798 estimated relative force accuracy = 3.6914543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.11840905 -4.3277538 -9113.5125 -9113.524 -16137.698 0.0019772685 -0.030366565 0.000375159 -99.800375 -8994.3375 -8994.3489 -15926.67 0.0019514123 -0.029969469 0.00037025314 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1018939 -1.7904331 -2.4613236) to (3.1018939 1.7904331 2.4613236) with tilt (4.8363774e-09 3.0341694e-06 -1.7586664e-08) triclinic box = (-3.1018939 -1.7908794 -2.4613236) to (3.1018939 1.7908794 2.4613236) with tilt (4.8363774e-09 3.0341694e-06 -1.7586664e-08) triclinic box = (-3.1018939 -1.7908794 -2.4619372) to (3.1018939 1.7908794 2.4619372) with tilt (4.8363774e-09 3.0341694e-06 -1.7586664e-08) triclinic box = (-3.1018939 -1.7908794 -2.4619372) to (3.1018939 1.7908794 2.4619372) with tilt (4.8375832e-09 3.0341694e-06 -1.7586664e-08) triclinic box = (-3.1018939 -1.7908794 -2.4619372) to (3.1018939 1.7908794 2.4619372) with tilt (4.8375832e-09 3.0349258e-06 -1.7586664e-08) triclinic box = (-3.1018939 -1.7908794 -2.4619372) to (3.1018939 1.7908794 2.4619372) with tilt (4.8375832e-09 3.0349258e-06 -1.7591048e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079678 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262316 estimated relative force accuracy = 3.6927602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.12950237 -4.3276921 -9952.237 -9952.2648 -17376.01 -0.00061061278 -0.029601338 0.005074992 -99.79895 -9822.0942 -9822.1217 -17148.789 -0.00060262796 -0.02921425 0.0050086277 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1026671 -1.7908794 -2.4619372) to (3.1026671 1.7908794 2.4619372) with tilt (4.8375832e-09 3.0349258e-06 -1.7591048e-08) triclinic box = (-3.1026671 -1.7913258 -2.4619372) to (3.1026671 1.7913258 2.4619372) with tilt (4.8375832e-09 3.0349258e-06 -1.7591048e-08) triclinic box = (-3.1026671 -1.7913258 -2.4625509) to (3.1026671 1.7913258 2.4625509) with tilt (4.8375832e-09 3.0349258e-06 -1.7591048e-08) triclinic box = (-3.1026671 -1.7913258 -2.4625509) to (3.1026671 1.7913258 2.4625509) with tilt (4.838789e-09 3.0349258e-06 -1.7591048e-08) triclinic box = (-3.1026671 -1.7913258 -2.4625509) to (3.1026671 1.7913258 2.4625509) with tilt (4.838789e-09 3.0356823e-06 -1.7591048e-08) triclinic box = (-3.1026671 -1.7913258 -2.4625509) to (3.1026671 1.7913258 2.4625509) with tilt (4.838789e-09 3.0356823e-06 -1.7595433e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078503 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001226666 estimated relative force accuracy = 3.6940682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.14059623 -4.3276244 -10786.369 -10786.371 -18609.762 0.0014105524 -0.036159893 0.0047118904 -99.79739 -10645.319 -10645.321 -18366.407 0.001392107 -0.03568704 0.0046502743 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1034402 -1.7913258 -2.4625509) to (3.1034402 1.7913258 2.4625509) with tilt (4.838789e-09 3.0356823e-06 -1.7595433e-08) triclinic box = (-3.1034402 -1.7917722 -2.4625509) to (3.1034402 1.7917722 2.4625509) with tilt (4.838789e-09 3.0356823e-06 -1.7595433e-08) triclinic box = (-3.1034402 -1.7917722 -2.4631645) to (3.1034402 1.7917722 2.4631645) with tilt (4.838789e-09 3.0356823e-06 -1.7595433e-08) triclinic box = (-3.1034402 -1.7917722 -2.4631645) to (3.1034402 1.7917722 2.4631645) with tilt (4.8399947e-09 3.0356823e-06 -1.7595433e-08) triclinic box = (-3.1034402 -1.7917722 -2.4631645) to (3.1034402 1.7917722 2.4631645) with tilt (4.8399947e-09 3.0364388e-06 -1.7595433e-08) triclinic box = (-3.1034402 -1.7917722 -2.4631645) to (3.1034402 1.7917722 2.4631645) with tilt (4.8399947e-09 3.0364388e-06 -1.7599818e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077328 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227101 estimated relative force accuracy = 3.6953782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.1516891 -4.3275551 -11616.381 -11616.351 -19840.562 -0.00088881446 -0.022306558 -0.0012407074 -99.795792 -11464.477 -11464.447 -19581.113 -0.00087719167 -0.022014861 -0.001224483 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042134 -1.7917722 -2.4631645) to (3.1042134 1.7917722 2.4631645) with tilt (4.8399947e-09 3.0364388e-06 -1.7599818e-08) triclinic box = (-3.1042134 -1.7922186 -2.4631645) to (3.1042134 1.7922186 2.4631645) with tilt (4.8399947e-09 3.0364388e-06 -1.7599818e-08) triclinic box = (-3.1042134 -1.7922186 -2.4637782) to (3.1042134 1.7922186 2.4637782) with tilt (4.8399947e-09 3.0364388e-06 -1.7599818e-08) triclinic box = (-3.1042134 -1.7922186 -2.4637782) to (3.1042134 1.7922186 2.4637782) with tilt (4.8412005e-09 3.0364388e-06 -1.7599818e-08) triclinic box = (-3.1042134 -1.7922186 -2.4637782) to (3.1042134 1.7922186 2.4637782) with tilt (4.8412005e-09 3.0371952e-06 -1.7599818e-08) triclinic box = (-3.1042134 -1.7922186 -2.4637782) to (3.1042134 1.7922186 2.4637782) with tilt (4.8412005e-09 3.0371952e-06 -1.7604202e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076153 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275367 estimated relative force accuracy = 3.6966904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.16278114 -4.3274794 -12441.418 -12441.402 -21067.681 0.0021134566 -0.035717443 0.0052347398 -99.794046 -12278.725 -12278.709 -20792.185 0.0020858195 -0.035250375 0.0051662865 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1049865 -1.7922186 -2.4637782) to (3.1049865 1.7922186 2.4637782) with tilt (4.8412005e-09 3.0371952e-06 -1.7604202e-08) triclinic box = (-3.1049865 -1.792665 -2.4637782) to (3.1049865 1.792665 2.4637782) with tilt (4.8412005e-09 3.0371952e-06 -1.7604202e-08) triclinic box = (-3.1049865 -1.792665 -2.4643918) to (3.1049865 1.792665 2.4643918) with tilt (4.8412005e-09 3.0371952e-06 -1.7604202e-08) triclinic box = (-3.1049865 -1.792665 -2.4643918) to (3.1049865 1.792665 2.4643918) with tilt (4.8424063e-09 3.0371952e-06 -1.7604202e-08) triclinic box = (-3.1049865 -1.792665 -2.4643918) to (3.1049865 1.792665 2.4643918) with tilt (4.8424063e-09 3.0379517e-06 -1.7604202e-08) triclinic box = (-3.1049865 -1.792665 -2.4643918) to (3.1049865 1.792665 2.4643918) with tilt (4.8424063e-09 3.0379517e-06 -1.7608587e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074978 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279731 estimated relative force accuracy = 3.6980046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.17387237 -4.3273977 -13262.867 -13262.866 -22289.147 0.0025181444 -0.04438667 -0.0080747635 -99.792161 -13089.432 -13089.431 -21997.678 0.0024852153 -0.043806237 -0.007969172 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1057597 -1.792665 -2.4643918) to (3.1057597 1.792665 2.4643918) with tilt (4.8424063e-09 3.0379517e-06 -1.7608587e-08) triclinic box = (-3.1057597 -1.7931113 -2.4643918) to (3.1057597 1.7931113 2.4643918) with tilt (4.8424063e-09 3.0379517e-06 -1.7608587e-08) triclinic box = (-3.1057597 -1.7931113 -2.4650054) to (3.1057597 1.7931113 2.4650054) with tilt (4.8424063e-09 3.0379517e-06 -1.7608587e-08) triclinic box = (-3.1057597 -1.7931113 -2.4650054) to (3.1057597 1.7931113 2.4650054) with tilt (4.8436121e-09 3.0379517e-06 -1.7608587e-08) triclinic box = (-3.1057597 -1.7931113 -2.4650054) to (3.1057597 1.7931113 2.4650054) with tilt (4.8436121e-09 3.0387081e-06 -1.7608587e-08) triclinic box = (-3.1057597 -1.7931113 -2.4650054) to (3.1057597 1.7931113 2.4650054) with tilt (4.8436121e-09 3.0387081e-06 -1.7612971e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073803 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284102 estimated relative force accuracy = 3.6993209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.18496336 -4.3273107 -14079.815 -14079.833 -23507.606 2.1307522e-05 -0.031088344 0.00071552651 -99.790157 -13895.697 -13895.715 -23200.204 2.1028889e-05 -0.03068181 0.00070616976 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1065329 -1.7931113 -2.4650054) to (3.1065329 1.7931113 2.4650054) with tilt (4.8436121e-09 3.0387081e-06 -1.7612971e-08) triclinic box = (-3.1065329 -1.7935577 -2.4650054) to (3.1065329 1.7935577 2.4650054) with tilt (4.8436121e-09 3.0387081e-06 -1.7612971e-08) triclinic box = (-3.1065329 -1.7935577 -2.4656191) to (3.1065329 1.7935577 2.4656191) with tilt (4.8436121e-09 3.0387081e-06 -1.7612971e-08) triclinic box = (-3.1065329 -1.7935577 -2.4656191) to (3.1065329 1.7935577 2.4656191) with tilt (4.8448178e-09 3.0387081e-06 -1.7612971e-08) triclinic box = (-3.1065329 -1.7935577 -2.4656191) to (3.1065329 1.7935577 2.4656191) with tilt (4.8448178e-09 3.0394646e-06 -1.7612971e-08) triclinic box = (-3.1065329 -1.7935577 -2.4656191) to (3.1065329 1.7935577 2.4656191) with tilt (4.8448178e-09 3.0394646e-06 -1.7617356e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072628 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228848 estimated relative force accuracy = 3.7006393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.1960546 -4.3272243 -14892.768 -14892.779 -24723.389 0.0018867717 -0.04220138 -0.0026058557 -99.788165 -14698.019 -14698.03 -24400.088 0.0018620989 -0.041649524 -0.0025717796 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.107306 -1.7935577 -2.4656191) to (3.107306 1.7935577 2.4656191) with tilt (4.8448178e-09 3.0394646e-06 -1.7617356e-08) triclinic box = (-3.107306 -1.7940041 -2.4656191) to (3.107306 1.7940041 2.4656191) with tilt (4.8448178e-09 3.0394646e-06 -1.7617356e-08) triclinic box = (-3.107306 -1.7940041 -2.4662327) to (3.107306 1.7940041 2.4662327) with tilt (4.8448178e-09 3.0394646e-06 -1.7617356e-08) triclinic box = (-3.107306 -1.7940041 -2.4662327) to (3.107306 1.7940041 2.4662327) with tilt (4.8460236e-09 3.0394646e-06 -1.7617356e-08) triclinic box = (-3.107306 -1.7940041 -2.4662327) to (3.107306 1.7940041 2.4662327) with tilt (4.8460236e-09 3.0402211e-06 -1.7617356e-08) triclinic box = (-3.107306 -1.7940041 -2.4662327) to (3.107306 1.7940041 2.4662327) with tilt (4.8460236e-09 3.0402211e-06 -1.7621741e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071454 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292865 estimated relative force accuracy = 3.7019597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.20714329 -4.3271265 -15701.238 -15701.244 -25933.38 0.00028018902 -0.02825787 0.00052552447 -99.785909 -15495.917 -15495.923 -25594.256 0.00027652506 -0.027888349 0.00051865232 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1080792 -1.7940041 -2.4662327) to (3.1080792 1.7940041 2.4662327) with tilt (4.8460236e-09 3.0402211e-06 -1.7621741e-08) triclinic box = (-3.1080792 -1.7944505 -2.4662327) to (3.1080792 1.7944505 2.4662327) with tilt (4.8460236e-09 3.0402211e-06 -1.7621741e-08) triclinic box = (-3.1080792 -1.7944505 -2.4668464) to (3.1080792 1.7944505 2.4668464) with tilt (4.8460236e-09 3.0402211e-06 -1.7621741e-08) triclinic box = (-3.1080792 -1.7944505 -2.4668464) to (3.1080792 1.7944505 2.4668464) with tilt (4.8472294e-09 3.0402211e-06 -1.7621741e-08) triclinic box = (-3.1080792 -1.7944505 -2.4668464) to (3.1080792 1.7944505 2.4668464) with tilt (4.8472294e-09 3.0409775e-06 -1.7621741e-08) triclinic box = (-3.1080792 -1.7944505 -2.4668464) to (3.1080792 1.7944505 2.4668464) with tilt (4.8472294e-09 3.0409775e-06 -1.7626125e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107028 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012297256 estimated relative force accuracy = 3.7032823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 632 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0.21823296 -4.3270231 -16505.266 -16505.222 -27139.807 0.0015888376 -0.021632909 0.003764121 -99.783524 -16289.431 -16289.388 -26784.907 0.0015680608 -0.021350021 0.0037148986 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 476.50417456039463104 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0926161 -1.7944505 -2.4668464) to (3.0926161 1.7944505 2.4668464) with tilt (4.8472294e-09 3.0409775e-06 -1.7626125e-08) triclinic box = (-3.0926161 -1.7855229 -2.4668464) to (3.0926161 1.7855229 2.4668464) with tilt (4.8472294e-09 3.0409775e-06 -1.7626125e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8472294e-09 3.0409775e-06 -1.7626125e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0409775e-06 -1.7626125e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7626125e-08) triclinic box = (-3.0926161 -1.7855229 -2.4545735) to (3.0926161 1.7855229 2.4545735) with tilt (4.8231138e-09 3.0258483e-06 -1.7538433e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093794 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210738 estimated relative force accuracy = 3.6772273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 632 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 632 0 -4.3281016 400.07065 400.0556 -2248.5798 0.00050319437 -0.044104658 0.0012944207 -99.808396 394.83903 394.82418 -2219.1757 0.00049661424 -0.043527913 0.0012774939 636 0 -4.3281033 440.01774 439.97146 -1849.8692 0.0011564955 -0.020342814 -0.00072266986 -99.808434 434.26374 434.21807 -1825.6789 0.0011413723 -0.020076797 -0.0007132197 Loop time of 0.0129181 on 1 procs for 4 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8083956901301 -99.8084339736522 -99.8084339736522 Force two-norm initial, final = 3.623549 3.0508466 Force max component initial, final = 3.5143164 2.8921888 Final line search alpha, max atom move = 8.4413792e-09 2.4414062e-08 Iterations, force evaluations = 4 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027586 | 0.0027586 | 0.0027586 | 0.0 | 21.35 Bond | 8.265e-06 | 8.265e-06 | 8.265e-06 | 0.0 | 0.06 Kspace | 0.0034326 | 0.0034326 | 0.0034326 | 0.0 | 26.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031 | 0.00031 | 0.00031 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.56e-06 | 3.56e-06 | 3.56e-06 | 0.0 | 0.03 Other | | 0.006405 | | | 49.58 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.3109393 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210199 estimated relative force accuracy = 3.677065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.0088284183 -4.3281033 440.01752 439.97124 -1853.0601 0.001156492 -0.020467225 -0.0007054555 -99.808434 434.26353 434.21785 -1828.8282 0.0011413688 -0.02019958 -0.00069623045 650 0.0038941142 -4.3281034 354.83882 354.80793 -2290.1125 -0.00078751883 -0.028070635 -0.0032654584 -99.808436 350.19868 350.1682 -2260.1653 -0.00077722066 -0.027703563 -0.0032227569 Loop time of 0.00373881 on 1 procs for 14 steps with 10 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 = -99.808433975706 -99.808440751871 -99.8084357092666 Force two-norm initial, final = 0.40836017 0.21607721 Force max component initial, final = 0.20358816 0.089800408 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 40.11 Bond | 4.726e-06 | 4.726e-06 | 4.726e-06 | 0.0 | 0.13 Kspace | 0.0020029 | 0.0020029 | 0.0020029 | 0.0 | 53.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001789 | 0.0001789 | 0.0001789 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.256e-05 | | | 1.41 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-3.0772253 -1.7855648 -2.4542657) to (3.0772253 1.7855648 2.4542657) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0772253 -1.776637 -2.4542657) to (3.0772253 1.776637 2.4542657) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0772253 -1.776637 -2.4419944) to (3.0772253 1.776637 2.4419944) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0772253 -1.776637 -2.4419944) to (3.0772253 1.776637 2.4419944) with tilt (5.0776277e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0772253 -1.776637 -2.4419944) to (3.0772253 1.776637 2.4419944) with tilt (5.0776277e-09 2.9902555e-06 -1.730279e-08) triclinic box = (-3.0772253 -1.776637 -2.4419944) to (3.0772253 1.776637 2.4419944) with tilt (5.0776277e-09 2.9902555e-06 -1.7216276e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117506 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001212648 estimated relative force accuracy = 3.6518533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.22474651 -4.3271159 19096.48 19096.475 24286.082 -0.00021724877 -0.030054026 0.0032564498 -99.785664 18846.76 18846.756 23968.499 -0.00021440787 -0.029661018 0.0032138661 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0779984 -1.776637 -2.4419944) to (3.0779984 1.776637 2.4419944) with tilt (5.0776277e-09 2.9902555e-06 -1.7216276e-08) triclinic box = (-3.0779984 -1.7770834 -2.4419944) to (3.0779984 1.7770834 2.4419944) with tilt (5.0776277e-09 2.9902555e-06 -1.7216276e-08) triclinic box = (-3.0779984 -1.7770834 -2.442608) to (3.0779984 1.7770834 2.442608) with tilt (5.0776277e-09 2.9902555e-06 -1.7216276e-08) triclinic box = (-3.0779984 -1.7770834 -2.442608) to (3.0779984 1.7770834 2.442608) with tilt (5.0789034e-09 2.9902555e-06 -1.7216276e-08) triclinic box = (-3.0779984 -1.7770834 -2.442608) to (3.0779984 1.7770834 2.442608) with tilt (5.0789034e-09 2.9910068e-06 -1.7216276e-08) triclinic box = (-3.0779984 -1.7770834 -2.442608) to (3.0779984 1.7770834 2.442608) with tilt (5.0789034e-09 2.9910068e-06 -1.7220602e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116325 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130599 estimated relative force accuracy = 3.6530939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.21363278 -4.3271958 18122.456 18122.454 22916.525 -0.0014581073 -0.029835818 0.0024072436 -99.787507 17885.474 17885.472 22616.852 -0.00143904 -0.029445663 0.0023757647 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0787716 -1.7770834 -2.442608) to (3.0787716 1.7770834 2.442608) with tilt (5.0789034e-09 2.9910068e-06 -1.7220602e-08) triclinic box = (-3.0787716 -1.7775298 -2.442608) to (3.0787716 1.7775298 2.442608) with tilt (5.0789034e-09 2.9910068e-06 -1.7220602e-08) triclinic box = (-3.0787716 -1.7775298 -2.4432215) to (3.0787716 1.7775298 2.4432215) with tilt (5.0789034e-09 2.9910068e-06 -1.7220602e-08) triclinic box = (-3.0787716 -1.7775298 -2.4432215) to (3.0787716 1.7775298 2.4432215) with tilt (5.0801792e-09 2.9910068e-06 -1.7220602e-08) triclinic box = (-3.0787716 -1.7775298 -2.4432215) to (3.0787716 1.7775298 2.4432215) with tilt (5.0801792e-09 2.9917581e-06 -1.7220602e-08) triclinic box = (-3.0787716 -1.7775298 -2.4432215) to (3.0787716 1.7775298 2.4432215) with tilt (5.0801792e-09 2.9917581e-06 -1.7224928e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115145 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134726 estimated relative force accuracy = 3.6543366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.20252088 -4.3272918 17143.398 17143.396 21550.565 0.0031479767 -0.046856904 0.0086093941 -99.78972 16919.219 16919.216 21268.754 0.0031068115 -0.046244169 0.0084968113 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795448 -1.7775298 -2.4432215) to (3.0795448 1.7775298 2.4432215) with tilt (5.0801792e-09 2.9917581e-06 -1.7224928e-08) triclinic box = (-3.0795448 -1.7779761 -2.4432215) to (3.0795448 1.7779761 2.4432215) with tilt (5.0801792e-09 2.9917581e-06 -1.7224928e-08) triclinic box = (-3.0795448 -1.7779761 -2.4438351) to (3.0795448 1.7779761 2.4438351) with tilt (5.0801792e-09 2.9917581e-06 -1.7224928e-08) triclinic box = (-3.0795448 -1.7779761 -2.4438351) to (3.0795448 1.7779761 2.4438351) with tilt (5.081455e-09 2.9917581e-06 -1.7224928e-08) triclinic box = (-3.0795448 -1.7779761 -2.4438351) to (3.0795448 1.7779761 2.4438351) with tilt (5.081455e-09 2.9925094e-06 -1.7224928e-08) triclinic box = (-3.0795448 -1.7779761 -2.4438351) to (3.0795448 1.7779761 2.4438351) with tilt (5.081455e-09 2.9925094e-06 -1.7229253e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113965 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138859 estimated relative force accuracy = 3.6555814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.1914094 -4.3273845 16169.166 16169.165 20188.515 0.0017611162 -0.051048452 0.01159468 -99.791858 15957.726 15957.725 19924.515 0.0017380865 -0.050380905 0.01144306 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0803179 -1.7779761 -2.4438351) to (3.0803179 1.7779761 2.4438351) with tilt (5.081455e-09 2.9925094e-06 -1.7229253e-08) triclinic box = (-3.0803179 -1.7784225 -2.4438351) to (3.0803179 1.7784225 2.4438351) with tilt (5.081455e-09 2.9925094e-06 -1.7229253e-08) triclinic box = (-3.0803179 -1.7784225 -2.4444487) to (3.0803179 1.7784225 2.4444487) with tilt (5.081455e-09 2.9925094e-06 -1.7229253e-08) triclinic box = (-3.0803179 -1.7784225 -2.4444487) to (3.0803179 1.7784225 2.4444487) with tilt (5.0827308e-09 2.9925094e-06 -1.7229253e-08) triclinic box = (-3.0803179 -1.7784225 -2.4444487) to (3.0803179 1.7784225 2.4444487) with tilt (5.0827308e-09 2.9932608e-06 -1.7229253e-08) triclinic box = (-3.0803179 -1.7784225 -2.4444487) to (3.0803179 1.7784225 2.4444487) with tilt (5.0827308e-09 2.9932608e-06 -1.7233579e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112786 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143 estimated relative force accuracy = 3.6568284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.18029879 -4.3274674 15200.536 15200.511 18830.821 -0.0022117845 -0.032298107 -0.0021772241 -99.79377 15001.762 15001.738 18584.576 -0.0021828616 -0.031875753 -0.0021487531 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810911 -1.7784225 -2.4444487) to (3.0810911 1.7784225 2.4444487) with tilt (5.0827308e-09 2.9932608e-06 -1.7233579e-08) triclinic box = (-3.0810911 -1.7788689 -2.4444487) to (3.0810911 1.7788689 2.4444487) with tilt (5.0827308e-09 2.9932608e-06 -1.7233579e-08) triclinic box = (-3.0810911 -1.7788689 -2.4450622) to (3.0810911 1.7788689 2.4450622) with tilt (5.0827308e-09 2.9932608e-06 -1.7233579e-08) triclinic box = (-3.0810911 -1.7788689 -2.4450622) to (3.0810911 1.7788689 2.4450622) with tilt (5.0840066e-09 2.9932608e-06 -1.7233579e-08) triclinic box = (-3.0810911 -1.7788689 -2.4450622) to (3.0810911 1.7788689 2.4450622) with tilt (5.0840066e-09 2.9940121e-06 -1.7233579e-08) triclinic box = (-3.0810911 -1.7788689 -2.4450622) to (3.0810911 1.7788689 2.4450622) with tilt (5.0840066e-09 2.9940121e-06 -1.7237905e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111606 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147148 estimated relative force accuracy = 3.6580774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.16918871 -4.3275484 14236.49 14236.466 17477.92 0.00064327273 -0.030826157 0.00029184049 -99.795637 14050.323 14050.3 17249.365 0.00063486082 -0.030423052 0.00028802417 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818643 -1.7788689 -2.4450622) to (3.0818643 1.7788689 2.4450622) with tilt (5.0840066e-09 2.9940121e-06 -1.7237905e-08) triclinic box = (-3.0818643 -1.7793153 -2.4450622) to (3.0818643 1.7793153 2.4450622) with tilt (5.0840066e-09 2.9940121e-06 -1.7237905e-08) triclinic box = (-3.0818643 -1.7793153 -2.4456758) to (3.0818643 1.7793153 2.4456758) with tilt (5.0840066e-09 2.9940121e-06 -1.7237905e-08) triclinic box = (-3.0818643 -1.7793153 -2.4456758) to (3.0818643 1.7793153 2.4456758) with tilt (5.0852824e-09 2.9940121e-06 -1.7237905e-08) triclinic box = (-3.0818643 -1.7793153 -2.4456758) to (3.0818643 1.7793153 2.4456758) with tilt (5.0852824e-09 2.9947634e-06 -1.7237905e-08) triclinic box = (-3.0818643 -1.7793153 -2.4456758) to (3.0818643 1.7793153 2.4456758) with tilt (5.0852824e-09 2.9947634e-06 -1.724223e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110427 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151302 estimated relative force accuracy = 3.6593285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.158078 -4.3276243 13276.98 13276.957 16129.652 0.0010512562 -0.02738245 0.00024032773 -99.797388 13103.361 13103.338 15918.729 0.0010375092 -0.027024377 0.00023718503 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826375 -1.7793153 -2.4456758) to (3.0826375 1.7793153 2.4456758) with tilt (5.0852824e-09 2.9947634e-06 -1.724223e-08) triclinic box = (-3.0826375 -1.7797617 -2.4456758) to (3.0826375 1.7797617 2.4456758) with tilt (5.0852824e-09 2.9947634e-06 -1.724223e-08) triclinic box = (-3.0826375 -1.7797617 -2.4462894) to (3.0826375 1.7797617 2.4462894) with tilt (5.0852824e-09 2.9947634e-06 -1.724223e-08) triclinic box = (-3.0826375 -1.7797617 -2.4462894) to (3.0826375 1.7797617 2.4462894) with tilt (5.0865582e-09 2.9947634e-06 -1.724223e-08) triclinic box = (-3.0826375 -1.7797617 -2.4462894) to (3.0826375 1.7797617 2.4462894) with tilt (5.0865582e-09 2.9955147e-06 -1.724223e-08) triclinic box = (-3.0826375 -1.7797617 -2.4462894) to (3.0826375 1.7797617 2.4462894) with tilt (5.0865582e-09 2.9955147e-06 -1.7246556e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109247 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155464 estimated relative force accuracy = 3.6605818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.14696931 -4.3276915 12322.986 12322.98 14785.405 -0.0018208034 -0.04181386 0.004621016 -99.798939 12161.841 12161.836 14592.06 -0.0017969932 -0.041267071 0.0045605882 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0834106 -1.7797617 -2.4462894) to (3.0834106 1.7797617 2.4462894) with tilt (5.0865582e-09 2.9955147e-06 -1.7246556e-08) triclinic box = (-3.0834106 -1.7802081 -2.4462894) to (3.0834106 1.7802081 2.4462894) with tilt (5.0865582e-09 2.9955147e-06 -1.7246556e-08) triclinic box = (-3.0834106 -1.7802081 -2.4469029) to (3.0834106 1.7802081 2.4469029) with tilt (5.0865582e-09 2.9955147e-06 -1.7246556e-08) triclinic box = (-3.0834106 -1.7802081 -2.4469029) to (3.0834106 1.7802081 2.4469029) with tilt (5.0878339e-09 2.9955147e-06 -1.7246556e-08) triclinic box = (-3.0834106 -1.7802081 -2.4469029) to (3.0834106 1.7802081 2.4469029) with tilt (5.0878339e-09 2.996266e-06 -1.7246556e-08) triclinic box = (-3.0834106 -1.7802081 -2.4469029) to (3.0834106 1.7802081 2.4469029) with tilt (5.0878339e-09 2.996266e-06 -1.7250882e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108068 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159632 estimated relative force accuracy = 3.6618371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.13586201 -4.3277555 11373.976 11373.986 13445.473 -0.00024825162 -0.031770005 -0.0017036803 -99.800413 11225.242 11225.251 13269.65 -0.0002450053 -0.031354557 -0.0016814017 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841838 -1.7802081 -2.4469029) to (3.0841838 1.7802081 2.4469029) with tilt (5.0878339e-09 2.996266e-06 -1.7250882e-08) triclinic box = (-3.0841838 -1.7806545 -2.4469029) to (3.0841838 1.7806545 2.4469029) with tilt (5.0878339e-09 2.996266e-06 -1.7250882e-08) triclinic box = (-3.0841838 -1.7806545 -2.4475165) to (3.0841838 1.7806545 2.4475165) with tilt (5.0878339e-09 2.996266e-06 -1.7250882e-08) triclinic box = (-3.0841838 -1.7806545 -2.4475165) to (3.0841838 1.7806545 2.4475165) with tilt (5.0891097e-09 2.996266e-06 -1.7250882e-08) triclinic box = (-3.0841838 -1.7806545 -2.4475165) to (3.0841838 1.7806545 2.4475165) with tilt (5.0891097e-09 2.9970174e-06 -1.7250882e-08) triclinic box = (-3.0841838 -1.7806545 -2.4475165) to (3.0841838 1.7806545 2.4475165) with tilt (5.0891097e-09 2.9970174e-06 -1.7255208e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106889 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163808 estimated relative force accuracy = 3.6630946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.1247534 -4.3278134 10429.357 10429.342 12110.835 -0.0014619696 -0.033054448 -0.0018467772 -99.801749 10292.975 10292.961 11952.465 -0.0014428518 -0.032622203 -0.0018226274 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.084957 -1.7806545 -2.4475165) to (3.084957 1.7806545 2.4475165) with tilt (5.0891097e-09 2.9970174e-06 -1.7255208e-08) triclinic box = (-3.084957 -1.7811009 -2.4475165) to (3.084957 1.7811009 2.4475165) with tilt (5.0891097e-09 2.9970174e-06 -1.7255208e-08) triclinic box = (-3.084957 -1.7811009 -2.4481301) to (3.084957 1.7811009 2.4481301) with tilt (5.0891097e-09 2.9970174e-06 -1.7255208e-08) triclinic box = (-3.084957 -1.7811009 -2.4481301) to (3.084957 1.7811009 2.4481301) with tilt (5.0903855e-09 2.9970174e-06 -1.7255208e-08) triclinic box = (-3.084957 -1.7811009 -2.4481301) to (3.084957 1.7811009 2.4481301) with tilt (5.0903855e-09 2.9977687e-06 -1.7255208e-08) triclinic box = (-3.084957 -1.7811009 -2.4481301) to (3.084957 1.7811009 2.4481301) with tilt (5.0903855e-09 2.9977687e-06 -1.7259533e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110571 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001216799 estimated relative force accuracy = 3.6643541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.11364532 -4.3278677 9489.232 9489.2141 10779.954 -0.0016609896 -0.033292691 0.0015231028 -99.803001 9365.1439 9365.1262 10638.987 -0.0016392692 -0.032857331 0.0015031856 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857301 -1.7811009 -2.4481301) to (3.0857301 1.7811009 2.4481301) with tilt (5.0903855e-09 2.9977687e-06 -1.7259533e-08) triclinic box = (-3.0857301 -1.7815473 -2.4481301) to (3.0857301 1.7815473 2.4481301) with tilt (5.0903855e-09 2.9977687e-06 -1.7259533e-08) triclinic box = (-3.0857301 -1.7815473 -2.4487436) to (3.0857301 1.7815473 2.4487436) with tilt (5.0903855e-09 2.9977687e-06 -1.7259533e-08) triclinic box = (-3.0857301 -1.7815473 -2.4487436) to (3.0857301 1.7815473 2.4487436) with tilt (5.0916613e-09 2.9977687e-06 -1.7259533e-08) triclinic box = (-3.0857301 -1.7815473 -2.4487436) to (3.0857301 1.7815473 2.4487436) with tilt (5.0916613e-09 2.99852e-06 -1.7259533e-08) triclinic box = (-3.0857301 -1.7815473 -2.4487436) to (3.0857301 1.7815473 2.4487436) with tilt (5.0916613e-09 2.99852e-06 -1.7263859e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104531 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001217218 estimated relative force accuracy = 3.6656158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.10254032 -4.3279144 8555.1109 8555.1093 9453.033 -0.0010398875 -0.005832338 0.0011875709 -99.804078 8443.238 8443.2365 9329.4182 -0.0010262891 -0.0057560701 0.0011720414 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0865033 -1.7815473 -2.4487436) to (3.0865033 1.7815473 2.4487436) with tilt (5.0916613e-09 2.99852e-06 -1.7263859e-08) triclinic box = (-3.0865033 -1.7819937 -2.4487436) to (3.0865033 1.7819937 2.4487436) with tilt (5.0916613e-09 2.99852e-06 -1.7263859e-08) triclinic box = (-3.0865033 -1.7819937 -2.4493572) to (3.0865033 1.7819937 2.4493572) with tilt (5.0916613e-09 2.99852e-06 -1.7263859e-08) triclinic box = (-3.0865033 -1.7819937 -2.4493572) to (3.0865033 1.7819937 2.4493572) with tilt (5.0929371e-09 2.99852e-06 -1.7263859e-08) triclinic box = (-3.0865033 -1.7819937 -2.4493572) to (3.0865033 1.7819937 2.4493572) with tilt (5.0929371e-09 2.9992713e-06 -1.7263859e-08) triclinic box = (-3.0865033 -1.7819937 -2.4493572) to (3.0865033 1.7819937 2.4493572) with tilt (5.0929371e-09 2.9992713e-06 -1.7268185e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103353 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176376 estimated relative force accuracy = 3.6668795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.091433378 -4.3279563 7624.8526 7624.8723 8131.3024 -3.9574336e-05 -0.020621998 0.0007184943 -99.805045 7525.1444 7525.1639 8024.9715 -3.9056833e-05 -0.020352329 0.00070909874 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0872765 -1.7819937 -2.4493572) to (3.0872765 1.7819937 2.4493572) with tilt (5.0929371e-09 2.9992713e-06 -1.7268185e-08) triclinic box = (-3.0872765 -1.7824401 -2.4493572) to (3.0872765 1.7824401 2.4493572) with tilt (5.0929371e-09 2.9992713e-06 -1.7268185e-08) triclinic box = (-3.0872765 -1.7824401 -2.4499708) to (3.0872765 1.7824401 2.4499708) with tilt (5.0929371e-09 2.9992713e-06 -1.7268185e-08) triclinic box = (-3.0872765 -1.7824401 -2.4499708) to (3.0872765 1.7824401 2.4499708) with tilt (5.0942129e-09 2.9992713e-06 -1.7268185e-08) triclinic box = (-3.0872765 -1.7824401 -2.4499708) to (3.0872765 1.7824401 2.4499708) with tilt (5.0942129e-09 3.0000226e-06 -1.7268185e-08) triclinic box = (-3.0872765 -1.7824401 -2.4499708) to (3.0872765 1.7824401 2.4499708) with tilt (5.0942129e-09 3.0000226e-06 -1.727251e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102174 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218058 estimated relative force accuracy = 3.6681454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.080327062 -4.327994 6699.3622 6699.334 6813.8751 0.00072628317 -0.043590392 -0.00011955539 -99.805913 6611.7564 6611.7286 6724.7719 0.00071678576 -0.043020372 -0.000117992 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880497 -1.7824401 -2.4499708) to (3.0880497 1.7824401 2.4499708) with tilt (5.0942129e-09 3.0000226e-06 -1.727251e-08) triclinic box = (-3.0880497 -1.7828864 -2.4499708) to (3.0880497 1.7828864 2.4499708) with tilt (5.0942129e-09 3.0000226e-06 -1.727251e-08) triclinic box = (-3.0880497 -1.7828864 -2.4505843) to (3.0880497 1.7828864 2.4505843) with tilt (5.0942129e-09 3.0000226e-06 -1.727251e-08) triclinic box = (-3.0880497 -1.7828864 -2.4505843) to (3.0880497 1.7828864 2.4505843) with tilt (5.0954887e-09 3.0000226e-06 -1.727251e-08) triclinic box = (-3.0880497 -1.7828864 -2.4505843) to (3.0880497 1.7828864 2.4505843) with tilt (5.0954887e-09 3.000774e-06 -1.727251e-08) triclinic box = (-3.0880497 -1.7828864 -2.4505843) to (3.0880497 1.7828864 2.4505843) with tilt (5.0954887e-09 3.000774e-06 -1.7276836e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100996 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218479 estimated relative force accuracy = 3.6694133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.069222853 -4.328025 5779.1838 5779.1568 5500.1262 0.0098218293 -0.045673623 -0.0056604374 -99.806629 5703.6109 5703.5843 5428.2025 0.0096933919 -0.045076361 -0.0055864174 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888228 -1.7828864 -2.4505843) to (3.0888228 1.7828864 2.4505843) with tilt (5.0954887e-09 3.000774e-06 -1.7276836e-08) triclinic box = (-3.0888228 -1.7833328 -2.4505843) to (3.0888228 1.7833328 2.4505843) with tilt (5.0954887e-09 3.000774e-06 -1.7276836e-08) triclinic box = (-3.0888228 -1.7833328 -2.4511979) to (3.0888228 1.7833328 2.4511979) with tilt (5.0954887e-09 3.000774e-06 -1.7276836e-08) triclinic box = (-3.0888228 -1.7833328 -2.4511979) to (3.0888228 1.7833328 2.4511979) with tilt (5.0967644e-09 3.000774e-06 -1.7276836e-08) triclinic box = (-3.0888228 -1.7833328 -2.4511979) to (3.0888228 1.7833328 2.4511979) with tilt (5.0967644e-09 3.0015253e-06 -1.7276836e-08) triclinic box = (-3.0888228 -1.7833328 -2.4511979) to (3.0888228 1.7833328 2.4511979) with tilt (5.0967644e-09 3.0015253e-06 -1.7281162e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099818 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189007 estimated relative force accuracy = 3.6706834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.058119134 -4.3280497 4863.5542 4863.5761 4190.8142 -0.0063776727 -0.035951078 -0.0028233336 -99.807197 4799.9548 4799.9764 4136.0121 -0.0062942736 -0.035480956 -0.0027864136 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.089596 -1.7833328 -2.4511979) to (3.089596 1.7833328 2.4511979) with tilt (5.0967644e-09 3.0015253e-06 -1.7281162e-08) triclinic box = (-3.089596 -1.7837792 -2.4511979) to (3.089596 1.7837792 2.4511979) with tilt (5.0967644e-09 3.0015253e-06 -1.7281162e-08) triclinic box = (-3.089596 -1.7837792 -2.4518115) to (3.089596 1.7837792 2.4518115) with tilt (5.0967644e-09 3.0015253e-06 -1.7281162e-08) triclinic box = (-3.089596 -1.7837792 -2.4518115) to (3.089596 1.7837792 2.4518115) with tilt (5.0980402e-09 3.0015253e-06 -1.7281162e-08) triclinic box = (-3.089596 -1.7837792 -2.4518115) to (3.089596 1.7837792 2.4518115) with tilt (5.0980402e-09 3.0022766e-06 -1.7281162e-08) triclinic box = (-3.089596 -1.7837792 -2.4518115) to (3.089596 1.7837792 2.4518115) with tilt (5.0980402e-09 3.0022766e-06 -1.7285487e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109864 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193232 estimated relative force accuracy = 3.6719555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.047015295 -4.3280704 3952.4998 3952.5118 2886.8747 -0.0028639531 -0.015596456 0.0016937363 -99.807674 3900.814 3900.8258 2849.1238 -0.0028265019 -0.015392506 0.0016715878 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0903692 -1.7837792 -2.4518115) to (3.0903692 1.7837792 2.4518115) with tilt (5.0980402e-09 3.0022766e-06 -1.7285487e-08) triclinic box = (-3.0903692 -1.7842256 -2.4518115) to (3.0903692 1.7842256 2.4518115) with tilt (5.0980402e-09 3.0022766e-06 -1.7285487e-08) triclinic box = (-3.0903692 -1.7842256 -2.452425) to (3.0903692 1.7842256 2.452425) with tilt (5.0980402e-09 3.0022766e-06 -1.7285487e-08) triclinic box = (-3.0903692 -1.7842256 -2.452425) to (3.0903692 1.7842256 2.452425) with tilt (5.099316e-09 3.0022766e-06 -1.7285487e-08) triclinic box = (-3.0903692 -1.7842256 -2.452425) to (3.0903692 1.7842256 2.452425) with tilt (5.099316e-09 3.0030279e-06 -1.7285487e-08) triclinic box = (-3.0903692 -1.7842256 -2.452425) to (3.0903692 1.7842256 2.452425) with tilt (5.099316e-09 3.0030279e-06 -1.7289813e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097462 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197463 estimated relative force accuracy = 3.6732297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.03591043 -4.3280891 3045.7676 3045.7793 1585.8378 0.00026575929 -0.023799394 0.0012014015 -99.808108 3005.9389 3005.9505 1565.1002 0.00026228403 -0.023488176 0.0011856911 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911424 -1.7842256 -2.452425) to (3.0911424 1.7842256 2.452425) with tilt (5.099316e-09 3.0030279e-06 -1.7289813e-08) triclinic box = (-3.0911424 -1.784672 -2.452425) to (3.0911424 1.784672 2.452425) with tilt (5.099316e-09 3.0030279e-06 -1.7289813e-08) triclinic box = (-3.0911424 -1.784672 -2.4530386) to (3.0911424 1.784672 2.4530386) with tilt (5.099316e-09 3.0030279e-06 -1.7289813e-08) triclinic box = (-3.0911424 -1.784672 -2.4530386) to (3.0911424 1.784672 2.4530386) with tilt (5.1005918e-09 3.0030279e-06 -1.7289813e-08) triclinic box = (-3.0911424 -1.784672 -2.4530386) to (3.0911424 1.784672 2.4530386) with tilt (5.1005918e-09 3.0037792e-06 -1.7289813e-08) triclinic box = (-3.0911424 -1.784672 -2.4530386) to (3.0911424 1.784672 2.4530386) with tilt (5.1005918e-09 3.0037792e-06 -1.7294139e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096285 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201701 estimated relative force accuracy = 3.6745061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.024810262 -4.3280948 2144.6378 2144.6585 289.28792 -0.0033767695 -0.037386633 0.007822429 -99.808238 2116.5929 2116.6134 285.50498 -0.0033326124 -0.036897738 0.0077201372 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0919155 -1.784672 -2.4530386) to (3.0919155 1.784672 2.4530386) with tilt (5.1005918e-09 3.0037792e-06 -1.7294139e-08) triclinic box = (-3.0919155 -1.7851184 -2.4530386) to (3.0919155 1.7851184 2.4530386) with tilt (5.1005918e-09 3.0037792e-06 -1.7294139e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1005918e-09 3.0037792e-06 -1.7294139e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0037792e-06 -1.7294139e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0045306e-06 -1.7294139e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0045306e-06 -1.7298465e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095107 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205946 estimated relative force accuracy = 3.6757845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.013707587 -4.3281025 1247.3934 1247.418 -1002.1293 -0.0036142944 -0.043294574 -0.0024005448 -99.808417 1231.0816 1231.1058 -989.02476 -0.0035670312 -0.042728422 -0.0023691535 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926887 -1.7851184 -2.4536522) to (3.0926887 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0045306e-06 -1.7298465e-08) triclinic box = (-3.0926887 -1.7855648 -2.4536522) to (3.0926887 1.7855648 2.4536522) with tilt (5.1018676e-09 3.0045306e-06 -1.7298465e-08) triclinic box = (-3.0926887 -1.7855648 -2.4542657) to (3.0926887 1.7855648 2.4542657) with tilt (5.1018676e-09 3.0045306e-06 -1.7298465e-08) triclinic box = (-3.0926887 -1.7855648 -2.4542657) to (3.0926887 1.7855648 2.4542657) with tilt (5.1031434e-09 3.0045306e-06 -1.7298465e-08) triclinic box = (-3.0926887 -1.7855648 -2.4542657) to (3.0926887 1.7855648 2.4542657) with tilt (5.1031434e-09 3.0052819e-06 -1.7298465e-08) triclinic box = (-3.0926887 -1.7855648 -2.4542657) to (3.0926887 1.7855648 2.4542657) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109393 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210199 estimated relative force accuracy = 3.677065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0038941142 -4.3281034 354.83882 354.80793 -2290.1125 -0.00078751798 -0.028070621 -0.0032654572 -99.808436 350.19868 350.1682 -2260.1653 -0.00077721981 -0.027703549 -0.0032227557 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934619 -1.7855648 -2.4542657) to (3.0934619 1.7855648 2.4542657) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0934619 -1.7860112 -2.4542657) to (3.0934619 1.7860112 2.4542657) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0934619 -1.7860112 -2.4548793) to (3.0934619 1.7860112 2.4548793) with tilt (5.1031434e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0934619 -1.7860112 -2.4548793) to (3.0934619 1.7860112 2.4548793) with tilt (5.1044192e-09 3.0052819e-06 -1.730279e-08) triclinic box = (-3.0934619 -1.7860112 -2.4548793) to (3.0934619 1.7860112 2.4548793) with tilt (5.1044192e-09 3.0060332e-06 -1.730279e-08) triclinic box = (-3.0934619 -1.7860112 -2.4548793) to (3.0934619 1.7860112 2.4548793) with tilt (5.1044192e-09 3.0060332e-06 -1.7307116e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092753 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214458 estimated relative force accuracy = 3.6783477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.0084950546 -4.3280958 -532.6758 -532.71022 -3573.9291 0.00092844736 -0.041913121 0.0051435041 -99.808262 -525.71015 -525.74411 -3527.1938 0.0009163063 -0.041365034 0.0050762439 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.094235 -1.7860112 -2.4548793) to (3.094235 1.7860112 2.4548793) with tilt (5.1044192e-09 3.0060332e-06 -1.7307116e-08) triclinic box = (-3.094235 -1.7864576 -2.4548793) to (3.094235 1.7864576 2.4548793) with tilt (5.1044192e-09 3.0060332e-06 -1.7307116e-08) triclinic box = (-3.094235 -1.7864576 -2.4554929) to (3.094235 1.7864576 2.4554929) with tilt (5.1044192e-09 3.0060332e-06 -1.7307116e-08) triclinic box = (-3.094235 -1.7864576 -2.4554929) to (3.094235 1.7864576 2.4554929) with tilt (5.1056949e-09 3.0060332e-06 -1.7307116e-08) triclinic box = (-3.094235 -1.7864576 -2.4554929) to (3.094235 1.7864576 2.4554929) with tilt (5.1056949e-09 3.0067845e-06 -1.7307116e-08) triclinic box = (-3.094235 -1.7864576 -2.4554929) to (3.094235 1.7864576 2.4554929) with tilt (5.1056949e-09 3.0067845e-06 -1.7311442e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091576 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218724 estimated relative force accuracy = 3.6796324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.019594085 -4.3280885 -1416.2571 -1416.2741 -4853.3416 -0.0026450279 -0.031263926 -6.7847968e-05 -99.808093 -1397.7371 -1397.7538 -4789.8758 -0.0026104396 -0.030855096 -6.6960738e-05 Loop time of 5.81e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0950082 -1.7864576 -2.4554929) to (3.0950082 1.7864576 2.4554929) with tilt (5.1056949e-09 3.0067845e-06 -1.7311442e-08) triclinic box = (-3.0950082 -1.786904 -2.4554929) to (3.0950082 1.786904 2.4554929) with tilt (5.1056949e-09 3.0067845e-06 -1.7311442e-08) triclinic box = (-3.0950082 -1.786904 -2.4561064) to (3.0950082 1.786904 2.4561064) with tilt (5.1056949e-09 3.0067845e-06 -1.7311442e-08) triclinic box = (-3.0950082 -1.786904 -2.4561064) to (3.0950082 1.786904 2.4561064) with tilt (5.1069707e-09 3.0067845e-06 -1.7311442e-08) triclinic box = (-3.0950082 -1.786904 -2.4561064) to (3.0950082 1.786904 2.4561064) with tilt (5.1069707e-09 3.0075359e-06 -1.7311442e-08) triclinic box = (-3.0950082 -1.786904 -2.4561064) to (3.0950082 1.786904 2.4561064) with tilt (5.1069707e-09 3.0075359e-06 -1.7315767e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090399 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222997 estimated relative force accuracy = 3.6809192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.030694804 -4.3280594 -2290.774 -2290.7794 -6125.4751 -8.8283854e-05 -0.030807968 -0.0071523294 -99.807422 -2260.8182 -2260.8235 -6045.3739 -8.712939e-05 -0.030405101 -0.0070588003 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957814 -1.786904 -2.4561064) to (3.0957814 1.786904 2.4561064) with tilt (5.1069707e-09 3.0075359e-06 -1.7315767e-08) triclinic box = (-3.0957814 -1.7873504 -2.4561064) to (3.0957814 1.7873504 2.4561064) with tilt (5.1069707e-09 3.0075359e-06 -1.7315767e-08) triclinic box = (-3.0957814 -1.7873504 -2.45672) to (3.0957814 1.7873504 2.45672) with tilt (5.1069707e-09 3.0075359e-06 -1.7315767e-08) triclinic box = (-3.0957814 -1.7873504 -2.45672) to (3.0957814 1.7873504 2.45672) with tilt (5.1082465e-09 3.0075359e-06 -1.7315767e-08) triclinic box = (-3.0957814 -1.7873504 -2.45672) to (3.0957814 1.7873504 2.45672) with tilt (5.1082465e-09 3.0082872e-06 -1.7315767e-08) triclinic box = (-3.0957814 -1.7873504 -2.45672) to (3.0957814 1.7873504 2.45672) with tilt (5.1082465e-09 3.0082872e-06 -1.7320093e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089222 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227277 estimated relative force accuracy = 3.6822081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.041794304 -4.3280406 -3165.0535 -3165.0699 -7396.927 -0.0039476804 -0.013189922 0.0016513213 -99.806989 -3123.665 -3123.6812 -7300.1994 -0.0038960576 -0.013017441 0.0016297275 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965546 -1.7873504 -2.45672) to (3.0965546 1.7873504 2.45672) with tilt (5.1082465e-09 3.0082872e-06 -1.7320093e-08) triclinic box = (-3.0965546 -1.7877967 -2.45672) to (3.0965546 1.7877967 2.45672) with tilt (5.1082465e-09 3.0082872e-06 -1.7320093e-08) triclinic box = (-3.0965546 -1.7877967 -2.4573336) to (3.0965546 1.7877967 2.4573336) with tilt (5.1082465e-09 3.0082872e-06 -1.7320093e-08) triclinic box = (-3.0965546 -1.7877967 -2.4573336) to (3.0965546 1.7877967 2.4573336) with tilt (5.1095223e-09 3.0082872e-06 -1.7320093e-08) triclinic box = (-3.0965546 -1.7877967 -2.4573336) to (3.0965546 1.7877967 2.4573336) with tilt (5.1095223e-09 3.0090385e-06 -1.7320093e-08) triclinic box = (-3.0965546 -1.7877967 -2.4573336) to (3.0965546 1.7877967 2.4573336) with tilt (5.1095223e-09 3.0090385e-06 -1.7324419e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088045 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231564 estimated relative force accuracy = 3.6834991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.052891346 -4.3280145 -4034.4112 -4034.4407 -8664.408 0.00018413148 -0.024647196 0.0064957411 -99.806385 -3981.6543 -3981.6834 -8551.1059 0.00018172364 -0.024324892 0.006410798 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973277 -1.7877967 -2.4573336) to (3.0973277 1.7877967 2.4573336) with tilt (5.1095223e-09 3.0090385e-06 -1.7324419e-08) triclinic box = (-3.0973277 -1.7882431 -2.4573336) to (3.0973277 1.7882431 2.4573336) with tilt (5.1095223e-09 3.0090385e-06 -1.7324419e-08) triclinic box = (-3.0973277 -1.7882431 -2.4579471) to (3.0973277 1.7882431 2.4579471) with tilt (5.1095223e-09 3.0090385e-06 -1.7324419e-08) triclinic box = (-3.0973277 -1.7882431 -2.4579471) to (3.0973277 1.7882431 2.4579471) with tilt (5.1107981e-09 3.0090385e-06 -1.7324419e-08) triclinic box = (-3.0973277 -1.7882431 -2.4579471) to (3.0973277 1.7882431 2.4579471) with tilt (5.1107981e-09 3.0097898e-06 -1.7324419e-08) triclinic box = (-3.0973277 -1.7882431 -2.4579471) to (3.0973277 1.7882431 2.4579471) with tilt (5.1107981e-09 3.0097898e-06 -1.7328744e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086869 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235858 estimated relative force accuracy = 3.6847921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.063989504 -4.3279814 -4899.6537 -4899.6734 -9926.5147 -0.00011727708 -0.03635554 0.00043678773 -99.805624 -4835.5823 -4835.6017 -9796.7084 -0.00011574348 -0.035880129 0.00043107598 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0981009 -1.7882431 -2.4579471) to (3.0981009 1.7882431 2.4579471) with tilt (5.1107981e-09 3.0097898e-06 -1.7328744e-08) triclinic box = (-3.0981009 -1.7886895 -2.4579471) to (3.0981009 1.7886895 2.4579471) with tilt (5.1107981e-09 3.0097898e-06 -1.7328744e-08) triclinic box = (-3.0981009 -1.7886895 -2.4585607) to (3.0981009 1.7886895 2.4585607) with tilt (5.1107981e-09 3.0097898e-06 -1.7328744e-08) triclinic box = (-3.0981009 -1.7886895 -2.4585607) to (3.0981009 1.7886895 2.4585607) with tilt (5.1120739e-09 3.0097898e-06 -1.7328744e-08) triclinic box = (-3.0981009 -1.7886895 -2.4585607) to (3.0981009 1.7886895 2.4585607) with tilt (5.1120739e-09 3.0105411e-06 -1.7328744e-08) triclinic box = (-3.0981009 -1.7886895 -2.4585607) to (3.0981009 1.7886895 2.4585607) with tilt (5.1120739e-09 3.0105411e-06 -1.733307e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085693 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240158 estimated relative force accuracy = 3.6860873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.075087635 -4.3279484 -5760.5256 -5760.5032 -11185.33 -0.0002087931 -0.016456744 0.0014448805 -99.804861 -5685.1967 -5685.1746 -11039.063 -0.00020606277 -0.016241544 0.0014259862 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0988741 -1.7886895 -2.4585607) to (3.0988741 1.7886895 2.4585607) with tilt (5.1120739e-09 3.0105411e-06 -1.733307e-08) triclinic box = (-3.0988741 -1.7891359 -2.4585607) to (3.0988741 1.7891359 2.4585607) with tilt (5.1120739e-09 3.0105411e-06 -1.733307e-08) triclinic box = (-3.0988741 -1.7891359 -2.4591743) to (3.0988741 1.7891359 2.4591743) with tilt (5.1120739e-09 3.0105411e-06 -1.733307e-08) triclinic box = (-3.0988741 -1.7891359 -2.4591743) to (3.0988741 1.7891359 2.4591743) with tilt (5.1133497e-09 3.0105411e-06 -1.733307e-08) triclinic box = (-3.0988741 -1.7891359 -2.4591743) to (3.0988741 1.7891359 2.4591743) with tilt (5.1133497e-09 3.0112925e-06 -1.733307e-08) triclinic box = (-3.0988741 -1.7891359 -2.4591743) to (3.0988741 1.7891359 2.4591743) with tilt (5.1133497e-09 3.0112925e-06 -1.7337396e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084517 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244466 estimated relative force accuracy = 3.6873846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.086183822 -4.3279063 -6616.3822 -6616.3779 -12440.523 -0.0022379701 -0.020599279 0.0017554616 -99.803891 -6529.8615 -6529.8573 -12277.842 -0.0022087048 -0.020329908 0.0017325059 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0996472 -1.7891359 -2.4591743) to (3.0996472 1.7891359 2.4591743) with tilt (5.1133497e-09 3.0112925e-06 -1.7337396e-08) triclinic box = (-3.0996472 -1.7895823 -2.4591743) to (3.0996472 1.7895823 2.4591743) with tilt (5.1133497e-09 3.0112925e-06 -1.7337396e-08) triclinic box = (-3.0996472 -1.7895823 -2.4597878) to (3.0996472 1.7895823 2.4597878) with tilt (5.1133497e-09 3.0112925e-06 -1.7337396e-08) triclinic box = (-3.0996472 -1.7895823 -2.4597878) to (3.0996472 1.7895823 2.4597878) with tilt (5.1146254e-09 3.0112925e-06 -1.7337396e-08) triclinic box = (-3.0996472 -1.7895823 -2.4597878) to (3.0996472 1.7895823 2.4597878) with tilt (5.1146254e-09 3.0120438e-06 -1.7337396e-08) triclinic box = (-3.0996472 -1.7895823 -2.4597878) to (3.0996472 1.7895823 2.4597878) with tilt (5.1146254e-09 3.0120438e-06 -1.7341722e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083341 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248781 estimated relative force accuracy = 3.6886839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.097278548 -4.32786 -7468.3095 -7468.3116 -13690.93 -0.0046117504 -0.027904098 -0.00051282061 -99.802823 -7370.6484 -7370.6505 -13511.898 -0.0045514438 -0.027539203 -0.00050611459 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004204 -1.7895823 -2.4597878) to (3.1004204 1.7895823 2.4597878) with tilt (5.1146254e-09 3.0120438e-06 -1.7341722e-08) triclinic box = (-3.1004204 -1.7900287 -2.4597878) to (3.1004204 1.7900287 2.4597878) with tilt (5.1146254e-09 3.0120438e-06 -1.7341722e-08) triclinic box = (-3.1004204 -1.7900287 -2.4604014) to (3.1004204 1.7900287 2.4604014) with tilt (5.1146254e-09 3.0120438e-06 -1.7341722e-08) triclinic box = (-3.1004204 -1.7900287 -2.4604014) to (3.1004204 1.7900287 2.4604014) with tilt (5.1159012e-09 3.0120438e-06 -1.7341722e-08) triclinic box = (-3.1004204 -1.7900287 -2.4604014) to (3.1004204 1.7900287 2.4604014) with tilt (5.1159012e-09 3.0127951e-06 -1.7341722e-08) triclinic box = (-3.1004204 -1.7900287 -2.4604014) to (3.1004204 1.7900287 2.4604014) with tilt (5.1159012e-09 3.0127951e-06 -1.7346047e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082165 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253102 estimated relative force accuracy = 3.6899853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.10837531 -4.3278084 -8315.6795 -8315.6651 -14936.848 -0.00042846592 -0.048133241 0.00049114861 -99.801633 -8206.9376 -8206.9233 -14741.523 -0.00042286298 -0.047503816 0.00048472599 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1011936 -1.7900287 -2.4604014) to (3.1011936 1.7900287 2.4604014) with tilt (5.1159012e-09 3.0127951e-06 -1.7346047e-08) triclinic box = (-3.1011936 -1.7904751 -2.4604014) to (3.1011936 1.7904751 2.4604014) with tilt (5.1159012e-09 3.0127951e-06 -1.7346047e-08) triclinic box = (-3.1011936 -1.7904751 -2.461015) to (3.1011936 1.7904751 2.461015) with tilt (5.1159012e-09 3.0127951e-06 -1.7346047e-08) triclinic box = (-3.1011936 -1.7904751 -2.461015) to (3.1011936 1.7904751 2.461015) with tilt (5.117177e-09 3.0127951e-06 -1.7346047e-08) triclinic box = (-3.1011936 -1.7904751 -2.461015) to (3.1011936 1.7904751 2.461015) with tilt (5.117177e-09 3.0135464e-06 -1.7346047e-08) triclinic box = (-3.1011936 -1.7904751 -2.461015) to (3.1011936 1.7904751 2.461015) with tilt (5.117177e-09 3.0135464e-06 -1.7350373e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080989 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257431 estimated relative force accuracy = 3.6912889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.11947055 -4.3277527 -9158.3841 -9158.3781 -16179.914 0.00010681898 -0.016921991 0.00096178612 -99.800348 -9038.6223 -9038.6164 -15968.334 0.00010542214 -0.016700706 0.00094920909 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019668 -1.7904751 -2.461015) to (3.1019668 1.7904751 2.461015) with tilt (5.117177e-09 3.0135464e-06 -1.7350373e-08) triclinic box = (-3.1019668 -1.7909215 -2.461015) to (3.1019668 1.7909215 2.461015) with tilt (5.117177e-09 3.0135464e-06 -1.7350373e-08) triclinic box = (-3.1019668 -1.7909215 -2.4616285) to (3.1019668 1.7909215 2.4616285) with tilt (5.117177e-09 3.0135464e-06 -1.7350373e-08) triclinic box = (-3.1019668 -1.7909215 -2.4616285) to (3.1019668 1.7909215 2.4616285) with tilt (5.1184528e-09 3.0135464e-06 -1.7350373e-08) triclinic box = (-3.1019668 -1.7909215 -2.4616285) to (3.1019668 1.7909215 2.4616285) with tilt (5.1184528e-09 3.0142977e-06 -1.7350373e-08) triclinic box = (-3.1019668 -1.7909215 -2.4616285) to (3.1019668 1.7909215 2.4616285) with tilt (5.1184528e-09 3.0142977e-06 -1.7354699e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079814 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261766 estimated relative force accuracy = 3.6925945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.13056335 -4.3276921 -9997.1617 -9997.1536 -17418.757 -0.00069406483 -0.017824711 0.0026601912 -99.798952 -9866.4315 -9866.4234 -17190.976 -0.00068498873 -0.017591622 0.0026254046 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027399 -1.7909215 -2.4616285) to (3.1027399 1.7909215 2.4616285) with tilt (5.1184528e-09 3.0142977e-06 -1.7354699e-08) triclinic box = (-3.1027399 -1.7913679 -2.4616285) to (3.1027399 1.7913679 2.4616285) with tilt (5.1184528e-09 3.0142977e-06 -1.7354699e-08) triclinic box = (-3.1027399 -1.7913679 -2.4622421) to (3.1027399 1.7913679 2.4622421) with tilt (5.1184528e-09 3.0142977e-06 -1.7354699e-08) triclinic box = (-3.1027399 -1.7913679 -2.4622421) to (3.1027399 1.7913679 2.4622421) with tilt (5.1197286e-09 3.0142977e-06 -1.7354699e-08) triclinic box = (-3.1027399 -1.7913679 -2.4622421) to (3.1027399 1.7913679 2.4622421) with tilt (5.1197286e-09 3.0150491e-06 -1.7354699e-08) triclinic box = (-3.1027399 -1.7913679 -2.4622421) to (3.1027399 1.7913679 2.4622421) with tilt (5.1197286e-09 3.0150491e-06 -1.7359024e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078638 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266109 estimated relative force accuracy = 3.6939022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.1416579 -4.3276252 -10831.277 -10831.274 -18652.855 -0.00038190465 -0.0521951 0.00011418506 -99.797409 -10689.64 -10689.636 -18408.937 -0.00037691059 -0.051512559 0.00011269189 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035131 -1.7913679 -2.4622421) to (3.1035131 1.7913679 2.4622421) with tilt (5.1197286e-09 3.0150491e-06 -1.7359024e-08) triclinic box = (-3.1035131 -1.7918143 -2.4622421) to (3.1035131 1.7918143 2.4622421) with tilt (5.1197286e-09 3.0150491e-06 -1.7359024e-08) triclinic box = (-3.1035131 -1.7918143 -2.4628557) to (3.1035131 1.7918143 2.4628557) with tilt (5.1197286e-09 3.0150491e-06 -1.7359024e-08) triclinic box = (-3.1035131 -1.7918143 -2.4628557) to (3.1035131 1.7918143 2.4628557) with tilt (5.1210044e-09 3.0150491e-06 -1.7359024e-08) triclinic box = (-3.1035131 -1.7918143 -2.4628557) to (3.1035131 1.7918143 2.4628557) with tilt (5.1210044e-09 3.0158004e-06 -1.7359024e-08) triclinic box = (-3.1035131 -1.7918143 -2.4628557) to (3.1035131 1.7918143 2.4628557) with tilt (5.1210044e-09 3.0158004e-06 -1.736335e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077463 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270458 estimated relative force accuracy = 3.6952119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.1527513 -4.3275536 -11661.107 -11661.156 -19882.964 0.0014358321 -0.020589229 0.00032108189 -99.795759 -11508.618 -11508.666 -19622.96 0.0014170561 -0.02031999 0.00031688319 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042863 -1.7918143 -2.4628557) to (3.1042863 1.7918143 2.4628557) with tilt (5.1210044e-09 3.0158004e-06 -1.736335e-08) triclinic box = (-3.1042863 -1.7922607 -2.4628557) to (3.1042863 1.7922607 2.4628557) with tilt (5.1210044e-09 3.0158004e-06 -1.736335e-08) triclinic box = (-3.1042863 -1.7922607 -2.4634692) to (3.1042863 1.7922607 2.4634692) with tilt (5.1210044e-09 3.0158004e-06 -1.736335e-08) triclinic box = (-3.1042863 -1.7922607 -2.4634692) to (3.1042863 1.7922607 2.4634692) with tilt (5.1222802e-09 3.0158004e-06 -1.736335e-08) triclinic box = (-3.1042863 -1.7922607 -2.4634692) to (3.1042863 1.7922607 2.4634692) with tilt (5.1222802e-09 3.0165517e-06 -1.736335e-08) triclinic box = (-3.1042863 -1.7922607 -2.4634692) to (3.1042863 1.7922607 2.4634692) with tilt (5.1222802e-09 3.0165517e-06 -1.7367676e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076288 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274814 estimated relative force accuracy = 3.6965238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.16384363 -4.3274785 -12486.187 -12486.188 -21110.52 0.002150402 -0.045241302 -0.0053044026 -99.794025 -12322.909 -12322.909 -20834.463 0.0021222818 -0.044649694 -0.0052350384 Loop time of 3.4e-07 on 1 procs for 0 steps with 10 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 | | 3.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050595 -1.7922607 -2.4634692) to (3.1050595 1.7922607 2.4634692) with tilt (5.1222802e-09 3.0165517e-06 -1.7367676e-08) triclinic box = (-3.1050595 -1.7927071 -2.4634692) to (3.1050595 1.7927071 2.4634692) with tilt (5.1222802e-09 3.0165517e-06 -1.7367676e-08) triclinic box = (-3.1050595 -1.7927071 -2.4640828) to (3.1050595 1.7927071 2.4640828) with tilt (5.1222802e-09 3.0165517e-06 -1.7367676e-08) triclinic box = (-3.1050595 -1.7927071 -2.4640828) to (3.1050595 1.7927071 2.4640828) with tilt (5.1235559e-09 3.0165517e-06 -1.7367676e-08) triclinic box = (-3.1050595 -1.7927071 -2.4640828) to (3.1050595 1.7927071 2.4640828) with tilt (5.1235559e-09 3.017303e-06 -1.7367676e-08) triclinic box = (-3.1050595 -1.7927071 -2.4640828) to (3.1050595 1.7927071 2.4640828) with tilt (5.1235559e-09 3.017303e-06 -1.7372001e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075113 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279177 estimated relative force accuracy = 3.6978377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.174935 -4.3273974 -13307.633 -13307.641 -22332.422 -0.0004677778 -0.033603471 0.0033863034 -99.792156 -13133.613 -13133.621 -22040.387 -0.00046166079 -0.033164048 0.0033420216 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058326 -1.7927071 -2.4640828) to (3.1058326 1.7927071 2.4640828) with tilt (5.1235559e-09 3.017303e-06 -1.7372001e-08) triclinic box = (-3.1058326 -1.7931534 -2.4640828) to (3.1058326 1.7931534 2.4640828) with tilt (5.1235559e-09 3.017303e-06 -1.7372001e-08) triclinic box = (-3.1058326 -1.7931534 -2.4646964) to (3.1058326 1.7931534 2.4646964) with tilt (5.1235559e-09 3.017303e-06 -1.7372001e-08) triclinic box = (-3.1058326 -1.7931534 -2.4646964) to (3.1058326 1.7931534 2.4646964) with tilt (5.1248317e-09 3.017303e-06 -1.7372001e-08) triclinic box = (-3.1058326 -1.7931534 -2.4646964) to (3.1058326 1.7931534 2.4646964) with tilt (5.1248317e-09 3.0180543e-06 -1.7372001e-08) triclinic box = (-3.1058326 -1.7931534 -2.4646964) to (3.1058326 1.7931534 2.4646964) with tilt (5.1248317e-09 3.0180543e-06 -1.7376327e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073939 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283547 estimated relative force accuracy = 3.6991537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.18602598 -4.3273092 -14124.473 -14124.466 -23550.474 0.0014139244 -0.032156304 -0.0027291272 -99.790122 -13939.772 -13939.764 -23242.51 0.0013954349 -0.031735804 -0.0026934391 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1066058 -1.7931534 -2.4646964) to (3.1066058 1.7931534 2.4646964) with tilt (5.1248317e-09 3.0180543e-06 -1.7376327e-08) triclinic box = (-3.1066058 -1.7935998 -2.4646964) to (3.1066058 1.7935998 2.4646964) with tilt (5.1248317e-09 3.0180543e-06 -1.7376327e-08) triclinic box = (-3.1066058 -1.7935998 -2.4653099) to (3.1066058 1.7935998 2.4653099) with tilt (5.1248317e-09 3.0180543e-06 -1.7376327e-08) triclinic box = (-3.1066058 -1.7935998 -2.4653099) to (3.1066058 1.7935998 2.4653099) with tilt (5.1261075e-09 3.0180543e-06 -1.7376327e-08) triclinic box = (-3.1066058 -1.7935998 -2.4653099) to (3.1066058 1.7935998 2.4653099) with tilt (5.1261075e-09 3.0188057e-06 -1.7376327e-08) triclinic box = (-3.1066058 -1.7935998 -2.4653099) to (3.1066058 1.7935998 2.4653099) with tilt (5.1261075e-09 3.0188057e-06 -1.7380653e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072764 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287924 estimated relative force accuracy = 3.7004718e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.19711837 -4.3272218 -14937.342 -14937.319 -24766.141 0.0023195225 -0.029616617 0.0040377006 -99.788106 -14742.01 -14741.988 -24442.28 0.0022891907 -0.029229328 0.0039849006 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.107379 -1.7935998 -2.4653099) to (3.107379 1.7935998 2.4653099) with tilt (5.1261075e-09 3.0188057e-06 -1.7380653e-08) triclinic box = (-3.107379 -1.7940462 -2.4653099) to (3.107379 1.7940462 2.4653099) with tilt (5.1261075e-09 3.0188057e-06 -1.7380653e-08) triclinic box = (-3.107379 -1.7940462 -2.4659235) to (3.107379 1.7940462 2.4659235) with tilt (5.1261075e-09 3.0188057e-06 -1.7380653e-08) triclinic box = (-3.107379 -1.7940462 -2.4659235) to (3.107379 1.7940462 2.4659235) with tilt (5.1273833e-09 3.0188057e-06 -1.7380653e-08) triclinic box = (-3.107379 -1.7940462 -2.4659235) to (3.107379 1.7940462 2.4659235) with tilt (5.1273833e-09 3.019557e-06 -1.7380653e-08) triclinic box = (-3.107379 -1.7940462 -2.4659235) to (3.107379 1.7940462 2.4659235) with tilt (5.1273833e-09 3.019557e-06 -1.7384979e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107159 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292308 estimated relative force accuracy = 3.701792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.20820745 -4.3271261 -15746.015 -15746.071 -25976.823 -0.0021395514 -0.025582239 -0.00039425248 -99.785899 -15540.108 -15540.164 -25637.131 -0.0021115731 -0.025247707 -0.00038909694 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1081521 -1.7940462 -2.4659235) to (3.1081521 1.7940462 2.4659235) with tilt (5.1273833e-09 3.019557e-06 -1.7384979e-08) triclinic box = (-3.1081521 -1.7944926 -2.4659235) to (3.1081521 1.7944926 2.4659235) with tilt (5.1273833e-09 3.019557e-06 -1.7384979e-08) triclinic box = (-3.1081521 -1.7944926 -2.4665371) to (3.1081521 1.7944926 2.4665371) with tilt (5.1273833e-09 3.019557e-06 -1.7384979e-08) triclinic box = (-3.1081521 -1.7944926 -2.4665371) to (3.1081521 1.7944926 2.4665371) with tilt (5.1286591e-09 3.019557e-06 -1.7384979e-08) triclinic box = (-3.1081521 -1.7944926 -2.4665371) to (3.1081521 1.7944926 2.4665371) with tilt (5.1286591e-09 3.0203083e-06 -1.7384979e-08) triclinic box = (-3.1081521 -1.7944926 -2.4665371) to (3.1081521 1.7944926 2.4665371) with tilt (5.1286591e-09 3.0203083e-06 -1.7389304e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31070415 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012296699 estimated relative force accuracy = 3.7031143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0.21929689 -4.3270213 -16549.756 -16549.739 -27183.063 -0.002453024 -0.038205143 0.00036219903 -99.783483 -16333.339 -16333.322 -26827.597 -0.0024209465 -0.037705545 0.00035746265 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 491.05422364885487241 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.0919155 -1.7944926 -2.4665371) to (3.0919155 1.7944926 2.4665371) with tilt (5.1286591e-09 3.0203083e-06 -1.7389304e-08) triclinic box = (-3.0919155 -1.7851184 -2.4665371) to (3.0919155 1.7851184 2.4665371) with tilt (5.1286591e-09 3.0203083e-06 -1.7389304e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1286591e-09 3.0203083e-06 -1.7389304e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0203083e-06 -1.7389304e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0045306e-06 -1.7389304e-08) triclinic box = (-3.0919155 -1.7851184 -2.4536522) to (3.0919155 1.7851184 2.4536522) with tilt (5.1018676e-09 3.0045306e-06 -1.7298465e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095107 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205946 estimated relative force accuracy = 3.6757845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 650 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 650 0 -4.3281025 1247.3934 1247.418 -1002.1293 -0.0036142934 -0.04329456 -0.0024005433 -99.808417 1231.0816 1231.1058 -989.02476 -0.0035670303 -0.042728409 -0.002369152 654 0 -4.328109 638.86265 638.85439 -606.31584 0.00060004824 -0.028908708 0.005739653 -99.808565 630.50841 630.50026 -598.38721 0.00059220157 -0.028530676 0.0056645971 Loop time of 0.00799723 on 1 procs for 4 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8084166387155 -99.8085649684487 -99.8085649684487 Force two-norm initial, final = 3.1644864 1.6978647 Force max component initial, final = 1.9452208 0.99628449 Final line search alpha, max atom move = 2.4505112e-08 2.4414063e-08 Iterations, force evaluations = 4 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 21.68 Bond | 5.52e-06 | 5.52e-06 | 5.52e-06 | 0.0 | 0.07 Kspace | 0.0021562 | 0.0021562 | 0.0021562 | 0.0 | 26.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019049 | 0.00019049 | 0.00019049 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.276e-06 | 2.276e-06 | 2.276e-06 | 0.0 | 0.03 Other | | 0.003909 | | | 48.88 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31094613 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207552 estimated relative force accuracy = 3.676268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 654 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 654 0.02358243 -4.328109 638.86345 638.85518 -607.19065 0.00060009198 -0.028928408 0.005737107 -99.808565 630.50921 630.50104 -599.25058 0.00059224473 -0.028550119 0.0056620844 673 0.0042940614 -4.3281128 368.66178 368.63296 -1969.646 0.00010458548 -0.036020022 -0.00079852507 -99.808654 363.84089 363.81245 -1943.8895 0.00010321784 -0.035548998 -0.00078808297 Loop time of 0.00491551 on 1 procs for 19 steps with 10 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 = -99.8085649605127 -99.8086499395571 -99.8086535395418 Force two-norm initial, final = 1.2155613 0.2235068 Force max component initial, final = 0.54382376 0.099023409 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 39.92 Bond | 6.293e-06 | 6.293e-06 | 6.293e-06 | 0.0 | 0.13 Kspace | 0.0026539 | 0.0026539 | 0.0026539 | 0.0 | 53.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023679 | 0.00023679 | 0.00023679 | 0.0 | 4.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.612e-05 | | | 1.14 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-3.0773789 -1.7856539 -2.4530234) to (3.0773789 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0773789 -1.7767257 -2.4530234) to (3.0773789 1.7767257 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0773789 -1.7767257 -2.4407583) to (3.0773789 1.7767257 2.4407583) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0773789 -1.7767257 -2.4407583) to (3.0773789 1.7767257 2.4407583) with tilt (3.48706e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0773789 -1.7767257 -2.4407583) to (3.0773789 1.7767257 2.4407583) with tilt (3.48706e-09 2.9403099e-06 -1.8223971e-08) triclinic box = (-3.0773789 -1.7767257 -2.4407583) to (3.0773789 1.7767257 2.4407583) with tilt (3.48706e-09 2.9403099e-06 -1.8132851e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118187 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012123927 estimated relative force accuracy = 3.6510847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.22643473 -4.3271116 19126.119 19126.124 24627.929 0.00068350359 -0.02548618 -0.0024573833 -99.785564 18876.012 18876.017 24305.876 0.0006745656 -0.025152904 -0.0024252487 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0781521 -1.7767257 -2.4407583) to (3.0781521 1.7767257 2.4407583) with tilt (3.48706e-09 2.9403099e-06 -1.8132851e-08) triclinic box = (-3.0781521 -1.7771721 -2.4407583) to (3.0781521 1.7771721 2.4407583) with tilt (3.48706e-09 2.9403099e-06 -1.8132851e-08) triclinic box = (-3.0781521 -1.7771721 -2.4413715) to (3.0781521 1.7771721 2.4413715) with tilt (3.48706e-09 2.9403099e-06 -1.8132851e-08) triclinic box = (-3.0781521 -1.7771721 -2.4413715) to (3.0781521 1.7771721 2.4413715) with tilt (3.4879361e-09 2.9403099e-06 -1.8132851e-08) triclinic box = (-3.0781521 -1.7771721 -2.4413715) to (3.0781521 1.7771721 2.4413715) with tilt (3.4879361e-09 2.9410487e-06 -1.8132851e-08) triclinic box = (-3.0781521 -1.7771721 -2.4413715) to (3.0781521 1.7771721 2.4413715) with tilt (3.4879361e-09 2.9410487e-06 -1.8137407e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117007 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012128042 estimated relative force accuracy = 3.6523239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.21532143 -4.3271932 18151.174 18151.164 23257.425 0.0011570789 -0.042598371 0.0069633308 -99.787447 17913.816 17913.807 22953.294 0.0011419481 -0.042041324 0.0068722732 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0789253 -1.7771721 -2.4413715) to (3.0789253 1.7771721 2.4413715) with tilt (3.4879361e-09 2.9410487e-06 -1.8137407e-08) triclinic box = (-3.0789253 -1.7776185 -2.4413715) to (3.0789253 1.7776185 2.4413715) with tilt (3.4879361e-09 2.9410487e-06 -1.8137407e-08) triclinic box = (-3.0789253 -1.7776185 -2.4419848) to (3.0789253 1.7776185 2.4419848) with tilt (3.4879361e-09 2.9410487e-06 -1.8137407e-08) triclinic box = (-3.0789253 -1.7776185 -2.4419848) to (3.0789253 1.7776185 2.4419848) with tilt (3.4888123e-09 2.9410487e-06 -1.8137407e-08) triclinic box = (-3.0789253 -1.7776185 -2.4419848) to (3.0789253 1.7776185 2.4419848) with tilt (3.4888123e-09 2.9417875e-06 -1.8137407e-08) triclinic box = (-3.0789253 -1.7776185 -2.4419848) to (3.0789253 1.7776185 2.4419848) with tilt (3.4888123e-09 2.9417875e-06 -1.8141963e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115827 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012132164 estimated relative force accuracy = 3.6535652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.20420902 -4.3272914 17170.979 17170.998 21889.591 -0.0013107323 -0.023072799 0.0029991424 -99.789711 16946.439 16946.458 21603.347 -0.0012935922 -0.022771082 0.0029599234 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0796985 -1.7776185 -2.4419848) to (3.0796985 1.7776185 2.4419848) with tilt (3.4888123e-09 2.9417875e-06 -1.8141963e-08) triclinic box = (-3.0796985 -1.7780649 -2.4419848) to (3.0796985 1.7780649 2.4419848) with tilt (3.4888123e-09 2.9417875e-06 -1.8141963e-08) triclinic box = (-3.0796985 -1.7780649 -2.4425981) to (3.0796985 1.7780649 2.4425981) with tilt (3.4888123e-09 2.9417875e-06 -1.8141963e-08) triclinic box = (-3.0796985 -1.7780649 -2.4425981) to (3.0796985 1.7780649 2.4425981) with tilt (3.4896884e-09 2.9417875e-06 -1.8141963e-08) triclinic box = (-3.0796985 -1.7780649 -2.4425981) to (3.0796985 1.7780649 2.4425981) with tilt (3.4896884e-09 2.9425263e-06 -1.8141963e-08) triclinic box = (-3.0796985 -1.7780649 -2.4425981) to (3.0796985 1.7780649 2.4425981) with tilt (3.4896884e-09 2.9425263e-06 -1.8146519e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114647 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012136293 estimated relative force accuracy = 3.6548086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.19309757 -4.327384 16196.022 16196.035 20526.619 -0.0036653002 -0.018297934 -0.00177373 -99.791847 15984.231 15984.244 20258.198 -0.0036173701 -0.018058657 -0.0017505354 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0804717 -1.7780649 -2.4425981) to (3.0804717 1.7780649 2.4425981) with tilt (3.4896884e-09 2.9425263e-06 -1.8146519e-08) triclinic box = (-3.0804717 -1.7785113 -2.4425981) to (3.0804717 1.7785113 2.4425981) with tilt (3.4896884e-09 2.9425263e-06 -1.8146519e-08) triclinic box = (-3.0804717 -1.7785113 -2.4432113) to (3.0804717 1.7785113 2.4432113) with tilt (3.4896884e-09 2.9425263e-06 -1.8146519e-08) triclinic box = (-3.0804717 -1.7785113 -2.4432113) to (3.0804717 1.7785113 2.4432113) with tilt (3.4905645e-09 2.9425263e-06 -1.8146519e-08) triclinic box = (-3.0804717 -1.7785113 -2.4432113) to (3.0804717 1.7785113 2.4432113) with tilt (3.4905645e-09 2.943265e-06 -1.8146519e-08) triclinic box = (-3.0804717 -1.7785113 -2.4432113) to (3.0804717 1.7785113 2.4432113) with tilt (3.4905645e-09 2.943265e-06 -1.8151075e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113467 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012140429 estimated relative force accuracy = 3.6560541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.18198682 -4.327466 15226.79 15226.783 19168.596 0.000357723 -0.03167112 -0.0016811335 -99.793738 15027.674 15027.666 18917.934 0.00035304515 -0.031256966 -0.0016591498 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0812449 -1.7785113 -2.4432113) to (3.0812449 1.7785113 2.4432113) with tilt (3.4905645e-09 2.943265e-06 -1.8151075e-08) triclinic box = (-3.0812449 -1.7789577 -2.4432113) to (3.0812449 1.7789577 2.4432113) with tilt (3.4905645e-09 2.943265e-06 -1.8151075e-08) triclinic box = (-3.0812449 -1.7789577 -2.4438246) to (3.0812449 1.7789577 2.4438246) with tilt (3.4905645e-09 2.943265e-06 -1.8151075e-08) triclinic box = (-3.0812449 -1.7789577 -2.4438246) to (3.0812449 1.7789577 2.4438246) with tilt (3.4914407e-09 2.943265e-06 -1.8151075e-08) triclinic box = (-3.0812449 -1.7789577 -2.4438246) to (3.0812449 1.7789577 2.4438246) with tilt (3.4914407e-09 2.9440038e-06 -1.8151075e-08) triclinic box = (-3.0812449 -1.7789577 -2.4438246) to (3.0812449 1.7789577 2.4438246) with tilt (3.4914407e-09 2.9440038e-06 -1.8155631e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112288 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012144572 estimated relative force accuracy = 3.6573017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.17087696 -4.3275479 14261.857 14261.902 17814.305 -0.00025371731 -0.012966719 0.0037754135 -99.795626 14075.358 14075.403 17581.353 -0.00025039952 -0.012797157 0.0037260435 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0820181 -1.7789577 -2.4438246) to (3.0820181 1.7789577 2.4438246) with tilt (3.4914407e-09 2.9440038e-06 -1.8155631e-08) triclinic box = (-3.0820181 -1.7794041 -2.4438246) to (3.0820181 1.7794041 2.4438246) with tilt (3.4914407e-09 2.9440038e-06 -1.8155631e-08) triclinic box = (-3.0820181 -1.7794041 -2.4444378) to (3.0820181 1.7794041 2.4444378) with tilt (3.4914407e-09 2.9440038e-06 -1.8155631e-08) triclinic box = (-3.0820181 -1.7794041 -2.4444378) to (3.0820181 1.7794041 2.4444378) with tilt (3.4923168e-09 2.9440038e-06 -1.8155631e-08) triclinic box = (-3.0820181 -1.7794041 -2.4444378) to (3.0820181 1.7794041 2.4444378) with tilt (3.4923168e-09 2.9447426e-06 -1.8155631e-08) triclinic box = (-3.0820181 -1.7794041 -2.4444378) to (3.0820181 1.7794041 2.4444378) with tilt (3.4923168e-09 2.9447426e-06 -1.8160187e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111108 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012148722 estimated relative force accuracy = 3.6585514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.15976662 -4.3276265 13301.41 13301.402 16464.118 0.0045099532 -0.03229083 -0.0022640063 -99.797438 13127.471 13127.463 16248.821 0.0044509777 -0.031868571 -0.0022344005 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0827914 -1.7794041 -2.4444378) to (3.0827914 1.7794041 2.4444378) with tilt (3.4923168e-09 2.9447426e-06 -1.8160187e-08) triclinic box = (-3.0827914 -1.7798506 -2.4444378) to (3.0827914 1.7798506 2.4444378) with tilt (3.4923168e-09 2.9447426e-06 -1.8160187e-08) triclinic box = (-3.0827914 -1.7798506 -2.4450511) to (3.0827914 1.7798506 2.4450511) with tilt (3.4923168e-09 2.9447426e-06 -1.8160187e-08) triclinic box = (-3.0827914 -1.7798506 -2.4450511) to (3.0827914 1.7798506 2.4450511) with tilt (3.493193e-09 2.9447426e-06 -1.8160187e-08) triclinic box = (-3.0827914 -1.7798506 -2.4450511) to (3.0827914 1.7798506 2.4450511) with tilt (3.493193e-09 2.9454813e-06 -1.8160187e-08) triclinic box = (-3.0827914 -1.7798506 -2.4450511) to (3.0827914 1.7798506 2.4450511) with tilt (3.493193e-09 2.9454813e-06 -1.8164743e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109929 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012152878 estimated relative force accuracy = 3.6598032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.14865755 -4.3276942 12346.573 12346.565 15119.454 0.0017970379 -0.03627652 0.0022886275 -99.799 12185.12 12185.113 14921.741 0.0017735385 -0.035802142 0.0022586997 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0835646 -1.7798506 -2.4450511) to (3.0835646 1.7798506 2.4450511) with tilt (3.493193e-09 2.9454813e-06 -1.8164743e-08) triclinic box = (-3.0835646 -1.780297 -2.4450511) to (3.0835646 1.780297 2.4450511) with tilt (3.493193e-09 2.9454813e-06 -1.8164743e-08) triclinic box = (-3.0835646 -1.780297 -2.4456643) to (3.0835646 1.780297 2.4456643) with tilt (3.493193e-09 2.9454813e-06 -1.8164743e-08) triclinic box = (-3.0835646 -1.780297 -2.4456643) to (3.0835646 1.780297 2.4456643) with tilt (3.4940691e-09 2.9454813e-06 -1.8164743e-08) triclinic box = (-3.0835646 -1.780297 -2.4456643) to (3.0835646 1.780297 2.4456643) with tilt (3.4940691e-09 2.9462201e-06 -1.8164743e-08) triclinic box = (-3.0835646 -1.780297 -2.4456643) to (3.0835646 1.780297 2.4456643) with tilt (3.4940691e-09 2.9462201e-06 -1.8169299e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110875 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012157042 estimated relative force accuracy = 3.6610571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.13755005 -4.3277553 11397.126 11397.169 13779.255 0.0013276343 -0.023203947 0.0030505489 -99.800408 11248.089 11248.131 13599.068 0.0013102732 -0.022900515 0.0030106577 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0843378 -1.780297 -2.4456643) to (3.0843378 1.780297 2.4456643) with tilt (3.4940691e-09 2.9462201e-06 -1.8169299e-08) triclinic box = (-3.0843378 -1.7807434 -2.4456643) to (3.0843378 1.7807434 2.4456643) with tilt (3.4940691e-09 2.9462201e-06 -1.8169299e-08) triclinic box = (-3.0843378 -1.7807434 -2.4462776) to (3.0843378 1.7807434 2.4462776) with tilt (3.4940691e-09 2.9462201e-06 -1.8169299e-08) triclinic box = (-3.0843378 -1.7807434 -2.4462776) to (3.0843378 1.7807434 2.4462776) with tilt (3.4949453e-09 2.9462201e-06 -1.8169299e-08) triclinic box = (-3.0843378 -1.7807434 -2.4462776) to (3.0843378 1.7807434 2.4462776) with tilt (3.4949453e-09 2.9469589e-06 -1.8169299e-08) triclinic box = (-3.0843378 -1.7807434 -2.4462776) to (3.0843378 1.7807434 2.4462776) with tilt (3.4949453e-09 2.9469589e-06 -1.8173855e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107571 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012161213 estimated relative force accuracy = 3.6623132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.12644167 -4.3278174 10451.395 10451.378 12442.232 0.0040726815 -0.042283897 -0.0037303224 -99.801841 10314.725 10314.708 12279.529 0.0040194241 -0.041730962 -0.003681542 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.085111 -1.7807434 -2.4462776) to (3.085111 1.7807434 2.4462776) with tilt (3.4949453e-09 2.9469589e-06 -1.8173855e-08) triclinic box = (-3.085111 -1.7811898 -2.4462776) to (3.085111 1.7811898 2.4462776) with tilt (3.4949453e-09 2.9469589e-06 -1.8173855e-08) triclinic box = (-3.085111 -1.7811898 -2.4468909) to (3.085111 1.7811898 2.4468909) with tilt (3.4949453e-09 2.9469589e-06 -1.8173855e-08) triclinic box = (-3.085111 -1.7811898 -2.4468909) to (3.085111 1.7811898 2.4468909) with tilt (3.4958214e-09 2.9469589e-06 -1.8173855e-08) triclinic box = (-3.085111 -1.7811898 -2.4468909) to (3.085111 1.7811898 2.4468909) with tilt (3.4958214e-09 2.9476977e-06 -1.8173855e-08) triclinic box = (-3.085111 -1.7811898 -2.4468909) to (3.085111 1.7811898 2.4468909) with tilt (3.4958214e-09 2.9476977e-06 -1.8178411e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106392 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012165391 estimated relative force accuracy = 3.6635713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.11533421 -4.3278724 9510.5205 9510.5312 11110.344 0.0036298603 -0.035378665 -0.0087500703 -99.803108 9386.154 9386.1646 10965.057 0.0035823936 -0.034916028 -0.008635648 Loop time of 4.9e-07 on 1 procs for 0 steps with 10 atoms 204.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.9e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0858842 -1.7811898 -2.4468909) to (3.0858842 1.7811898 2.4468909) with tilt (3.4958214e-09 2.9476977e-06 -1.8178411e-08) triclinic box = (-3.0858842 -1.7816362 -2.4468909) to (3.0858842 1.7816362 2.4468909) with tilt (3.4958214e-09 2.9476977e-06 -1.8178411e-08) triclinic box = (-3.0858842 -1.7816362 -2.4475041) to (3.0858842 1.7816362 2.4475041) with tilt (3.4958214e-09 2.9476977e-06 -1.8178411e-08) triclinic box = (-3.0858842 -1.7816362 -2.4475041) to (3.0858842 1.7816362 2.4475041) with tilt (3.4966976e-09 2.9476977e-06 -1.8178411e-08) triclinic box = (-3.0858842 -1.7816362 -2.4475041) to (3.0858842 1.7816362 2.4475041) with tilt (3.4966976e-09 2.9484364e-06 -1.8178411e-08) triclinic box = (-3.0858842 -1.7816362 -2.4475041) to (3.0858842 1.7816362 2.4475041) with tilt (3.4966976e-09 2.9484364e-06 -1.8182967e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105214 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012169575 estimated relative force accuracy = 3.6648315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.10422821 -4.3279148 8575.9053 8575.9257 9783.9772 0.00090787445 -0.039187546 -0.00046373442 -99.804087 8463.7604 8463.7806 9656.0347 0.00089600242 -0.038675101 -0.00045767029 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0866574 -1.7816362 -2.4475041) to (3.0866574 1.7816362 2.4475041) with tilt (3.4966976e-09 2.9484364e-06 -1.8182967e-08) triclinic box = (-3.0866574 -1.7820826 -2.4475041) to (3.0866574 1.7820826 2.4475041) with tilt (3.4966976e-09 2.9484364e-06 -1.8182967e-08) triclinic box = (-3.0866574 -1.7820826 -2.4481174) to (3.0866574 1.7820826 2.4481174) with tilt (3.4966976e-09 2.9484364e-06 -1.8182967e-08) triclinic box = (-3.0866574 -1.7820826 -2.4481174) to (3.0866574 1.7820826 2.4481174) with tilt (3.4975737e-09 2.9484364e-06 -1.8182967e-08) triclinic box = (-3.0866574 -1.7820826 -2.4481174) to (3.0866574 1.7820826 2.4481174) with tilt (3.4975737e-09 2.9491752e-06 -1.8182967e-08) triclinic box = (-3.0866574 -1.7820826 -2.4481174) to (3.0866574 1.7820826 2.4481174) with tilt (3.4975737e-09 2.9491752e-06 -1.8187523e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104035 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012173767 estimated relative force accuracy = 3.6660938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.093122029 -4.3279617 7644.5323 7644.5255 8460.1564 0.00076363631 -0.042354632 0.0026077865 -99.805169 7544.5668 7544.5601 8349.5252 0.00075365044 -0.041800772 0.0025736852 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0874306 -1.7820826 -2.4481174) to (3.0874306 1.7820826 2.4481174) with tilt (3.4975737e-09 2.9491752e-06 -1.8187523e-08) triclinic box = (-3.0874306 -1.782529 -2.4481174) to (3.0874306 1.782529 2.4481174) with tilt (3.4975737e-09 2.9491752e-06 -1.8187523e-08) triclinic box = (-3.0874306 -1.782529 -2.4487306) to (3.0874306 1.782529 2.4487306) with tilt (3.4975737e-09 2.9491752e-06 -1.8187523e-08) triclinic box = (-3.0874306 -1.782529 -2.4487306) to (3.0874306 1.782529 2.4487306) with tilt (3.4984499e-09 2.9491752e-06 -1.8187523e-08) triclinic box = (-3.0874306 -1.782529 -2.4487306) to (3.0874306 1.782529 2.4487306) with tilt (3.4984499e-09 2.949914e-06 -1.8187523e-08) triclinic box = (-3.0874306 -1.782529 -2.4487306) to (3.0874306 1.782529 2.4487306) with tilt (3.4984499e-09 2.949914e-06 -1.8192079e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102857 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012177966 estimated relative force accuracy = 3.6673583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.082016112 -4.3280014 6718.2277 6718.2073 7140.762 0.0013949096 -0.013684073 -0.0042547814 -99.806084 6630.3752 6630.3551 7047.3841 0.0013766688 -0.01350513 -0.0041991428 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0882038 -1.782529 -2.4487306) to (3.0882038 1.782529 2.4487306) with tilt (3.4984499e-09 2.949914e-06 -1.8192079e-08) triclinic box = (-3.0882038 -1.7829754 -2.4487306) to (3.0882038 1.7829754 2.4487306) with tilt (3.4984499e-09 2.949914e-06 -1.8192079e-08) triclinic box = (-3.0882038 -1.7829754 -2.4493439) to (3.0882038 1.7829754 2.4493439) with tilt (3.4984499e-09 2.949914e-06 -1.8192079e-08) triclinic box = (-3.0882038 -1.7829754 -2.4493439) to (3.0882038 1.7829754 2.4493439) with tilt (3.499326e-09 2.949914e-06 -1.8192079e-08) triclinic box = (-3.0882038 -1.7829754 -2.4493439) to (3.0882038 1.7829754 2.4493439) with tilt (3.499326e-09 2.9506527e-06 -1.8192079e-08) triclinic box = (-3.0882038 -1.7829754 -2.4493439) to (3.0882038 1.7829754 2.4493439) with tilt (3.499326e-09 2.9506527e-06 -1.8196635e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101679 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012182172 estimated relative force accuracy = 3.6686248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.070911227 -4.3280301 5797.4627 5797.4678 5827.2648 0.0001795012 -0.025159331 0.0010136599 -99.806746 5721.6508 5721.6558 5751.0632 0.00017715391 -0.024830329 0.0010004045 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.088977 -1.7829754 -2.4493439) to (3.088977 1.7829754 2.4493439) with tilt (3.499326e-09 2.9506527e-06 -1.8196635e-08) triclinic box = (-3.088977 -1.7834219 -2.4493439) to (3.088977 1.7834219 2.4493439) with tilt (3.499326e-09 2.9506527e-06 -1.8196635e-08) triclinic box = (-3.088977 -1.7834219 -2.4499571) to (3.088977 1.7834219 2.4499571) with tilt (3.499326e-09 2.9506527e-06 -1.8196635e-08) triclinic box = (-3.088977 -1.7834219 -2.4499571) to (3.088977 1.7834219 2.4499571) with tilt (3.5002021e-09 2.9506527e-06 -1.8196635e-08) triclinic box = (-3.088977 -1.7834219 -2.4499571) to (3.088977 1.7834219 2.4499571) with tilt (3.5002021e-09 2.9513915e-06 -1.8196635e-08) triclinic box = (-3.088977 -1.7834219 -2.4499571) to (3.088977 1.7834219 2.4499571) with tilt (3.5002021e-09 2.9513915e-06 -1.8201191e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100501 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012186384 estimated relative force accuracy = 3.6698934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.059807533 -4.3280542 4881.192 4881.2366 4517.2599 -0.00021825517 -0.025606724 -0.0019461242 -99.807303 4817.3619 4817.406 4458.1889 -0.0002154011 -0.025271872 -0.0019206752 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0897502 -1.7834219 -2.4499571) to (3.0897502 1.7834219 2.4499571) with tilt (3.5002021e-09 2.9513915e-06 -1.8201191e-08) triclinic box = (-3.0897502 -1.7838683 -2.4499571) to (3.0897502 1.7838683 2.4499571) with tilt (3.5002021e-09 2.9513915e-06 -1.8201191e-08) triclinic box = (-3.0897502 -1.7838683 -2.4505704) to (3.0897502 1.7838683 2.4505704) with tilt (3.5002021e-09 2.9513915e-06 -1.8201191e-08) triclinic box = (-3.0897502 -1.7838683 -2.4505704) to (3.0897502 1.7838683 2.4505704) with tilt (3.5010783e-09 2.9513915e-06 -1.8201191e-08) triclinic box = (-3.0897502 -1.7838683 -2.4505704) to (3.0897502 1.7838683 2.4505704) with tilt (3.5010783e-09 2.9521303e-06 -1.8201191e-08) triclinic box = (-3.0897502 -1.7838683 -2.4505704) to (3.0897502 1.7838683 2.4505704) with tilt (3.5010783e-09 2.9521303e-06 -1.8205747e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099323 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012190604 estimated relative force accuracy = 3.6711641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.048703216 -4.3280801 3968.8948 3968.8442 3210.4938 0.0020907663 -0.019002028 0.0014721795 -99.807899 3916.9946 3916.9446 3168.511 0.0020634259 -0.018753543 0.0014529282 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0905235 -1.7838683 -2.4505704) to (3.0905235 1.7838683 2.4505704) with tilt (3.5010783e-09 2.9521303e-06 -1.8205747e-08) triclinic box = (-3.0905235 -1.7843147 -2.4505704) to (3.0905235 1.7843147 2.4505704) with tilt (3.5010783e-09 2.9521303e-06 -1.8205747e-08) triclinic box = (-3.0905235 -1.7843147 -2.4511836) to (3.0905235 1.7843147 2.4511836) with tilt (3.5010783e-09 2.9521303e-06 -1.8205747e-08) triclinic box = (-3.0905235 -1.7843147 -2.4511836) to (3.0905235 1.7843147 2.4511836) with tilt (3.5019544e-09 2.9521303e-06 -1.8205747e-08) triclinic box = (-3.0905235 -1.7843147 -2.4511836) to (3.0905235 1.7843147 2.4511836) with tilt (3.5019544e-09 2.9528691e-06 -1.8205747e-08) triclinic box = (-3.0905235 -1.7843147 -2.4511836) to (3.0905235 1.7843147 2.4511836) with tilt (3.5019544e-09 2.9528691e-06 -1.8210303e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098145 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001219483 estimated relative force accuracy = 3.6724369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.037599422 -4.3280968 3061.767 3061.7204 1909.5213 -0.001838222 -0.020527811 0.0037509742 -99.808285 3021.729 3021.6831 1884.551 -0.001814184 -0.020259374 0.0037019237 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0912967 -1.7843147 -2.4511836) to (3.0912967 1.7843147 2.4511836) with tilt (3.5019544e-09 2.9528691e-06 -1.8210303e-08) triclinic box = (-3.0912967 -1.7847611 -2.4511836) to (3.0912967 1.7847611 2.4511836) with tilt (3.5019544e-09 2.9528691e-06 -1.8210303e-08) triclinic box = (-3.0912967 -1.7847611 -2.4517969) to (3.0912967 1.7847611 2.4517969) with tilt (3.5019544e-09 2.9528691e-06 -1.8210303e-08) triclinic box = (-3.0912967 -1.7847611 -2.4517969) to (3.0912967 1.7847611 2.4517969) with tilt (3.5028306e-09 2.9528691e-06 -1.8210303e-08) triclinic box = (-3.0912967 -1.7847611 -2.4517969) to (3.0912967 1.7847611 2.4517969) with tilt (3.5028306e-09 2.9536078e-06 -1.8210303e-08) triclinic box = (-3.0912967 -1.7847611 -2.4517969) to (3.0912967 1.7847611 2.4517969) with tilt (3.5028306e-09 2.9536078e-06 -1.8214859e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096968 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012199064 estimated relative force accuracy = 3.6737119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.026498207 -4.3280996 2160.1973 2160.2498 613.01739 -0.00061015036 -0.013574962 -0.0026389041 -99.808348 2131.949 2132.0008 605.00113 -0.00060217159 -0.013397446 -0.0026043959 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0920699 -1.7847611 -2.4517969) to (3.0920699 1.7847611 2.4517969) with tilt (3.5028306e-09 2.9536078e-06 -1.8214859e-08) triclinic box = (-3.0920699 -1.7852075 -2.4517969) to (3.0920699 1.7852075 2.4517969) with tilt (3.5028306e-09 2.9536078e-06 -1.8214859e-08) triclinic box = (-3.0920699 -1.7852075 -2.4524102) to (3.0920699 1.7852075 2.4524102) with tilt (3.5028306e-09 2.9536078e-06 -1.8214859e-08) triclinic box = (-3.0920699 -1.7852075 -2.4524102) to (3.0920699 1.7852075 2.4524102) with tilt (3.5037067e-09 2.9536078e-06 -1.8214859e-08) triclinic box = (-3.0920699 -1.7852075 -2.4524102) to (3.0920699 1.7852075 2.4524102) with tilt (3.5037067e-09 2.9543466e-06 -1.8214859e-08) triclinic box = (-3.0920699 -1.7852075 -2.4524102) to (3.0920699 1.7852075 2.4524102) with tilt (3.5037067e-09 2.9543466e-06 -1.8219415e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109579 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012203304 estimated relative force accuracy = 3.6749889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.015396396 -4.3281133 1261.4973 1261.4512 -681.09076 -0.0010558478 -0.032966829 -0.0023444744 -99.808665 1245.0011 1244.9556 -672.18432 -0.0010420407 -0.032535731 -0.0023138164 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0928431 -1.7852075 -2.4524102) to (3.0928431 1.7852075 2.4524102) with tilt (3.5037067e-09 2.9543466e-06 -1.8219415e-08) triclinic box = (-3.0928431 -1.7856539 -2.4524102) to (3.0928431 1.7856539 2.4524102) with tilt (3.5037067e-09 2.9543466e-06 -1.8219415e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5037067e-09 2.9543466e-06 -1.8219415e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9543466e-06 -1.8219415e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8219415e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094613 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207552 estimated relative force accuracy = 3.676268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.0042940614 -4.3281128 368.66178 368.63296 -1969.646 0.00010458782 -0.03602003 -0.00079852196 -99.808654 363.84089 363.81245 -1943.8895 0.00010322015 -0.035549005 -0.0007880799 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0936163 -1.7856539 -2.4530234) to (3.0936163 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0936163 -1.7861003 -2.4530234) to (3.0936163 1.7861003 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0936163 -1.7861003 -2.4536367) to (3.0936163 1.7861003 2.4536367) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0936163 -1.7861003 -2.4536367) to (3.0936163 1.7861003 2.4536367) with tilt (3.505459e-09 2.9550854e-06 -1.8223971e-08) triclinic box = (-3.0936163 -1.7861003 -2.4536367) to (3.0936163 1.7861003 2.4536367) with tilt (3.505459e-09 2.9558241e-06 -1.8223971e-08) triclinic box = (-3.0936163 -1.7861003 -2.4536367) to (3.0936163 1.7861003 2.4536367) with tilt (3.505459e-09 2.9558241e-06 -1.8228527e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093436 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012211806 estimated relative force accuracy = 3.6775491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.0068065535 -4.3281043 -519.61732 -519.61435 -3253.8012 0.00087394261 -0.048994317 0.0015143073 -99.808458 -512.82242 -512.81949 -3211.2521 0.00086251429 -0.048353631 0.0014945051 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0943895 -1.7861003 -2.4536367) to (3.0943895 1.7861003 2.4536367) with tilt (3.505459e-09 2.9558241e-06 -1.8228527e-08) triclinic box = (-3.0943895 -1.7865468 -2.4536367) to (3.0943895 1.7865468 2.4536367) with tilt (3.505459e-09 2.9558241e-06 -1.8228527e-08) triclinic box = (-3.0943895 -1.7865468 -2.4542499) to (3.0943895 1.7865468 2.4542499) with tilt (3.505459e-09 2.9558241e-06 -1.8228527e-08) triclinic box = (-3.0943895 -1.7865468 -2.4542499) to (3.0943895 1.7865468 2.4542499) with tilt (3.5063352e-09 2.9558241e-06 -1.8228527e-08) triclinic box = (-3.0943895 -1.7865468 -2.4542499) to (3.0943895 1.7865468 2.4542499) with tilt (3.5063352e-09 2.9565629e-06 -1.8228527e-08) triclinic box = (-3.0943895 -1.7865468 -2.4542499) to (3.0943895 1.7865468 2.4542499) with tilt (3.5063352e-09 2.9565629e-06 -1.8233083e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092259 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012216067 estimated relative force accuracy = 3.6788324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.01790575 -4.3280982 -1403.9705 -1403.9718 -4534.6129 0.0022383705 -0.036321307 -0.0012376603 -99.808316 -1385.6112 -1385.6125 -4475.315 0.0022091 -0.035846343 -0.0012214758 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0951627 -1.7865468 -2.4542499) to (3.0951627 1.7865468 2.4542499) with tilt (3.5063352e-09 2.9565629e-06 -1.8233083e-08) triclinic box = (-3.0951627 -1.7869932 -2.4542499) to (3.0951627 1.7869932 2.4542499) with tilt (3.5063352e-09 2.9565629e-06 -1.8233083e-08) triclinic box = (-3.0951627 -1.7869932 -2.4548632) to (3.0951627 1.7869932 2.4548632) with tilt (3.5063352e-09 2.9565629e-06 -1.8233083e-08) triclinic box = (-3.0951627 -1.7869932 -2.4548632) to (3.0951627 1.7869932 2.4548632) with tilt (3.5072113e-09 2.9565629e-06 -1.8233083e-08) triclinic box = (-3.0951627 -1.7869932 -2.4548632) to (3.0951627 1.7869932 2.4548632) with tilt (3.5072113e-09 2.9573017e-06 -1.8233083e-08) triclinic box = (-3.0951627 -1.7869932 -2.4548632) to (3.0951627 1.7869932 2.4548632) with tilt (3.5072113e-09 2.9573017e-06 -1.8237639e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091082 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012220336 estimated relative force accuracy = 3.6801178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.029005707 -4.3280821 -2283.2393 -2283.233 -5811.1108 0.0020696096 -0.045630657 0.0044261322 -99.807945 -2253.382 -2253.3758 -5735.1205 0.0020425458 -0.045033957 0.0043682528 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0959359 -1.7869932 -2.4548632) to (3.0959359 1.7869932 2.4548632) with tilt (3.5072113e-09 2.9573017e-06 -1.8237639e-08) triclinic box = (-3.0959359 -1.7874396 -2.4548632) to (3.0959359 1.7874396 2.4548632) with tilt (3.5072113e-09 2.9573017e-06 -1.8237639e-08) triclinic box = (-3.0959359 -1.7874396 -2.4554764) to (3.0959359 1.7874396 2.4554764) with tilt (3.5072113e-09 2.9573017e-06 -1.8237639e-08) triclinic box = (-3.0959359 -1.7874396 -2.4554764) to (3.0959359 1.7874396 2.4554764) with tilt (3.5080875e-09 2.9573017e-06 -1.8237639e-08) triclinic box = (-3.0959359 -1.7874396 -2.4554764) to (3.0959359 1.7874396 2.4554764) with tilt (3.5080875e-09 2.9580405e-06 -1.8237639e-08) triclinic box = (-3.0959359 -1.7874396 -2.4554764) to (3.0959359 1.7874396 2.4554764) with tilt (3.5080875e-09 2.9580405e-06 -1.8242195e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089905 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012224611 estimated relative force accuracy = 3.6814053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.040106247 -4.3280524 -3154.263 -3154.3157 -7080.2585 0.00024974287 -0.019623422 0.0019878291 -99.807261 -3113.0156 -3113.0675 -6987.6719 0.00024647705 -0.019366812 0.0019618348 Loop time of 3.31e-07 on 1 procs for 0 steps with 10 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 | | 3.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0967091 -1.7874396 -2.4554764) to (3.0967091 1.7874396 2.4554764) with tilt (3.5080875e-09 2.9580405e-06 -1.8242195e-08) triclinic box = (-3.0967091 -1.787886 -2.4554764) to (3.0967091 1.787886 2.4554764) with tilt (3.5080875e-09 2.9580405e-06 -1.8242195e-08) triclinic box = (-3.0967091 -1.787886 -2.4560897) to (3.0967091 1.787886 2.4560897) with tilt (3.5080875e-09 2.9580405e-06 -1.8242195e-08) triclinic box = (-3.0967091 -1.787886 -2.4560897) to (3.0967091 1.787886 2.4560897) with tilt (3.5089636e-09 2.9580405e-06 -1.8242195e-08) triclinic box = (-3.0967091 -1.787886 -2.4560897) to (3.0967091 1.787886 2.4560897) with tilt (3.5089636e-09 2.9587792e-06 -1.8242195e-08) triclinic box = (-3.0967091 -1.787886 -2.4560897) to (3.0967091 1.787886 2.4560897) with tilt (3.5089636e-09 2.9587792e-06 -1.8246751e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088729 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012228893 estimated relative force accuracy = 3.6826948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.05120303 -4.3280236 -4024.1359 -4024.116 -8347.8 0.0058200466 -0.019028105 -0.0035105139 -99.806597 -3971.5134 -3971.4937 -8238.6381 0.0057439394 -0.018779279 -0.0034646079 Loop time of 3.31e-07 on 1 procs for 0 steps with 10 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 | | 3.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0974824 -1.787886 -2.4560897) to (3.0974824 1.787886 2.4560897) with tilt (3.5089636e-09 2.9587792e-06 -1.8246751e-08) triclinic box = (-3.0974824 -1.7883324 -2.4560897) to (3.0974824 1.7883324 2.4560897) with tilt (3.5089636e-09 2.9587792e-06 -1.8246751e-08) triclinic box = (-3.0974824 -1.7883324 -2.4567029) to (3.0974824 1.7883324 2.4567029) with tilt (3.5089636e-09 2.9587792e-06 -1.8246751e-08) triclinic box = (-3.0974824 -1.7883324 -2.4567029) to (3.0974824 1.7883324 2.4567029) with tilt (3.5098397e-09 2.9587792e-06 -1.8246751e-08) triclinic box = (-3.0974824 -1.7883324 -2.4567029) to (3.0974824 1.7883324 2.4567029) with tilt (3.5098397e-09 2.959518e-06 -1.8246751e-08) triclinic box = (-3.0974824 -1.7883324 -2.4567029) to (3.0974824 1.7883324 2.4567029) with tilt (3.5098397e-09 2.959518e-06 -1.8251307e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087553 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012233182 estimated relative force accuracy = 3.6839865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.062300011 -4.3279964 -4890.589 -4890.5598 -9612.4233 0.0020152533 -0.02283321 -0.0090707773 -99.805968 -4826.6361 -4826.6073 -9486.7242 0.0019889003 -0.022534626 -0.0089521612 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0982556 -1.7883324 -2.4567029) to (3.0982556 1.7883324 2.4567029) with tilt (3.5098397e-09 2.959518e-06 -1.8251307e-08) triclinic box = (-3.0982556 -1.7887788 -2.4567029) to (3.0982556 1.7887788 2.4567029) with tilt (3.5098397e-09 2.959518e-06 -1.8251307e-08) triclinic box = (-3.0982556 -1.7887788 -2.4573162) to (3.0982556 1.7887788 2.4573162) with tilt (3.5098397e-09 2.959518e-06 -1.8251307e-08) triclinic box = (-3.0982556 -1.7887788 -2.4573162) to (3.0982556 1.7887788 2.4573162) with tilt (3.5107159e-09 2.959518e-06 -1.8251307e-08) triclinic box = (-3.0982556 -1.7887788 -2.4573162) to (3.0982556 1.7887788 2.4573162) with tilt (3.5107159e-09 2.9602568e-06 -1.8251307e-08) triclinic box = (-3.0982556 -1.7887788 -2.4573162) to (3.0982556 1.7887788 2.4573162) with tilt (3.5107159e-09 2.9602568e-06 -1.8255863e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086376 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012237478 estimated relative force accuracy = 3.6852802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.073398787 -4.3279614 -5751.8437 -5751.8397 -10871.899 0.0014343028 -0.021774768 0.0023867486 -99.805162 -5676.6284 -5676.6245 -10729.73 0.0014155468 -0.021490025 0.0023555378 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0990288 -1.7887788 -2.4573162) to (3.0990288 1.7887788 2.4573162) with tilt (3.5107159e-09 2.9602568e-06 -1.8255863e-08) triclinic box = (-3.0990288 -1.7892252 -2.4573162) to (3.0990288 1.7892252 2.4573162) with tilt (3.5107159e-09 2.9602568e-06 -1.8255863e-08) triclinic box = (-3.0990288 -1.7892252 -2.4579295) to (3.0990288 1.7892252 2.4579295) with tilt (3.5107159e-09 2.9602568e-06 -1.8255863e-08) triclinic box = (-3.0990288 -1.7892252 -2.4579295) to (3.0990288 1.7892252 2.4579295) with tilt (3.511592e-09 2.9602568e-06 -1.8255863e-08) triclinic box = (-3.0990288 -1.7892252 -2.4579295) to (3.0990288 1.7892252 2.4579295) with tilt (3.511592e-09 2.9609955e-06 -1.8255863e-08) triclinic box = (-3.0990288 -1.7892252 -2.4579295) to (3.0990288 1.7892252 2.4579295) with tilt (3.511592e-09 2.9609955e-06 -1.8260419e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.310852 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012241781 estimated relative force accuracy = 3.6865761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.084495294 -4.3279189 -6608.3663 -6608.3548 -12127.381 0.0041224408 -0.033238728 -0.01473326 -99.804182 -6521.9505 -6521.9391 -11968.795 0.0040685328 -0.032804074 -0.014540597 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.099802 -1.7892252 -2.4579295) to (3.099802 1.7892252 2.4579295) with tilt (3.511592e-09 2.9609955e-06 -1.8260419e-08) triclinic box = (-3.099802 -1.7896717 -2.4579295) to (3.099802 1.7896717 2.4579295) with tilt (3.511592e-09 2.9609955e-06 -1.8260419e-08) triclinic box = (-3.099802 -1.7896717 -2.4585427) to (3.099802 1.7896717 2.4585427) with tilt (3.511592e-09 2.9609955e-06 -1.8260419e-08) triclinic box = (-3.099802 -1.7896717 -2.4585427) to (3.099802 1.7896717 2.4585427) with tilt (3.5124682e-09 2.9609955e-06 -1.8260419e-08) triclinic box = (-3.099802 -1.7896717 -2.4585427) to (3.099802 1.7896717 2.4585427) with tilt (3.5124682e-09 2.9617343e-06 -1.8260419e-08) triclinic box = (-3.099802 -1.7896717 -2.4585427) to (3.099802 1.7896717 2.4585427) with tilt (3.5124682e-09 2.9617343e-06 -1.8264975e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084025 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012246091 estimated relative force accuracy = 3.687874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.095590103 -4.3278741 -7461.275 -7461.3022 -13378.892 0.0020246089 -0.034252699 0.010019801 -99.80315 -7363.7059 -7363.7328 -13203.94 0.0019981336 -0.033804785 0.0098887752 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1005752 -1.7896717 -2.4585427) to (3.1005752 1.7896717 2.4585427) with tilt (3.5124682e-09 2.9617343e-06 -1.8264975e-08) triclinic box = (-3.1005752 -1.7901181 -2.4585427) to (3.1005752 1.7901181 2.4585427) with tilt (3.5124682e-09 2.9617343e-06 -1.8264975e-08) triclinic box = (-3.1005752 -1.7901181 -2.459156) to (3.1005752 1.7901181 2.459156) with tilt (3.5124682e-09 2.9617343e-06 -1.8264975e-08) triclinic box = (-3.1005752 -1.7901181 -2.459156) to (3.1005752 1.7901181 2.459156) with tilt (3.5133443e-09 2.9617343e-06 -1.8264975e-08) triclinic box = (-3.1005752 -1.7901181 -2.459156) to (3.1005752 1.7901181 2.459156) with tilt (3.5133443e-09 2.9624731e-06 -1.8264975e-08) triclinic box = (-3.1005752 -1.7901181 -2.459156) to (3.1005752 1.7901181 2.459156) with tilt (3.5133443e-09 2.9624731e-06 -1.8269531e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082849 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012250408 estimated relative force accuracy = 3.689174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.10668649 -4.3278246 -8309.2913 -8309.2618 -14626.936 -0.001116819 -0.019631861 0.0087192885 -99.802007 -8200.6329 -8200.6038 -14435.663 -0.0011022147 -0.019375141 0.0086052687 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1013484 -1.7901181 -2.459156) to (3.1013484 1.7901181 2.459156) with tilt (3.5133443e-09 2.9624731e-06 -1.8269531e-08) triclinic box = (-3.1013484 -1.7905645 -2.459156) to (3.1013484 1.7905645 2.459156) with tilt (3.5133443e-09 2.9624731e-06 -1.8269531e-08) triclinic box = (-3.1013484 -1.7905645 -2.4597692) to (3.1013484 1.7905645 2.4597692) with tilt (3.5133443e-09 2.9624731e-06 -1.8269531e-08) triclinic box = (-3.1013484 -1.7905645 -2.4597692) to (3.1013484 1.7905645 2.4597692) with tilt (3.5142205e-09 2.9624731e-06 -1.8269531e-08) triclinic box = (-3.1013484 -1.7905645 -2.4597692) to (3.1013484 1.7905645 2.4597692) with tilt (3.5142205e-09 2.9632118e-06 -1.8269531e-08) triclinic box = (-3.1013484 -1.7905645 -2.4597692) to (3.1013484 1.7905645 2.4597692) with tilt (3.5142205e-09 2.9632118e-06 -1.8274087e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081673 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012254732 estimated relative force accuracy = 3.6904761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.11778162 -4.3277693 -9152.7318 -9152.76 -15870.158 -0.00055899229 -0.037093014 -0.00083567299 -99.800732 -9033.044 -9033.0718 -15662.629 -0.0005516825 -0.036607959 -0.00082474512 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1021216 -1.7905645 -2.4597692) to (3.1021216 1.7905645 2.4597692) with tilt (3.5142205e-09 2.9632118e-06 -1.8274087e-08) triclinic box = (-3.1021216 -1.7910109 -2.4597692) to (3.1021216 1.7910109 2.4597692) with tilt (3.5142205e-09 2.9632118e-06 -1.8274087e-08) triclinic box = (-3.1021216 -1.7910109 -2.4603825) to (3.1021216 1.7910109 2.4603825) with tilt (3.5142205e-09 2.9632118e-06 -1.8274087e-08) triclinic box = (-3.1021216 -1.7910109 -2.4603825) to (3.1021216 1.7910109 2.4603825) with tilt (3.5150966e-09 2.9632118e-06 -1.8274087e-08) triclinic box = (-3.1021216 -1.7910109 -2.4603825) to (3.1021216 1.7910109 2.4603825) with tilt (3.5150966e-09 2.9639506e-06 -1.8274087e-08) triclinic box = (-3.1021216 -1.7910109 -2.4603825) to (3.1021216 1.7910109 2.4603825) with tilt (3.5150966e-09 2.9639506e-06 -1.8278643e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080498 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012259062 estimated relative force accuracy = 3.6917802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.12887539 -4.3277054 -9991.8905 -9991.901 -17109.167 -0.0016170526 -0.023497402 0.0030835138 -99.799258 -9861.2292 -9861.2396 -16885.435 -0.0015959068 -0.023190133 0.0030431915 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1028948 -1.7910109 -2.4603825) to (3.1028948 1.7910109 2.4603825) with tilt (3.5150966e-09 2.9639506e-06 -1.8278643e-08) triclinic box = (-3.1028948 -1.7914573 -2.4603825) to (3.1028948 1.7914573 2.4603825) with tilt (3.5150966e-09 2.9639506e-06 -1.8278643e-08) triclinic box = (-3.1028948 -1.7914573 -2.4609957) to (3.1028948 1.7914573 2.4609957) with tilt (3.5150966e-09 2.9639506e-06 -1.8278643e-08) triclinic box = (-3.1028948 -1.7914573 -2.4609957) to (3.1028948 1.7914573 2.4609957) with tilt (3.5159728e-09 2.9639506e-06 -1.8278643e-08) triclinic box = (-3.1028948 -1.7914573 -2.4609957) to (3.1028948 1.7914573 2.4609957) with tilt (3.5159728e-09 2.9646894e-06 -1.8278643e-08) triclinic box = (-3.1028948 -1.7914573 -2.4609957) to (3.1028948 1.7914573 2.4609957) with tilt (3.5159728e-09 2.9646894e-06 -1.8283199e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079323 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000122634 estimated relative force accuracy = 3.6930865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.13996867 -4.3276423 -10826.995 -10826.994 -18345.37 0.00058172205 -0.025552846 -0.0022221955 -99.797804 -10685.413 -10685.412 -18105.472 0.00057411502 -0.025218698 -0.0021931365 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.103668 -1.7914573 -2.4609957) to (3.103668 1.7914573 2.4609957) with tilt (3.5159728e-09 2.9646894e-06 -1.8283199e-08) triclinic box = (-3.103668 -1.7919037 -2.4609957) to (3.103668 1.7919037 2.4609957) with tilt (3.5159728e-09 2.9646894e-06 -1.8283199e-08) triclinic box = (-3.103668 -1.7919037 -2.461609) to (3.103668 1.7919037 2.461609) with tilt (3.5159728e-09 2.9646894e-06 -1.8283199e-08) triclinic box = (-3.103668 -1.7919037 -2.461609) to (3.103668 1.7919037 2.461609) with tilt (3.5168489e-09 2.9646894e-06 -1.8283199e-08) triclinic box = (-3.103668 -1.7919037 -2.461609) to (3.103668 1.7919037 2.461609) with tilt (3.5168489e-09 2.9654282e-06 -1.8283199e-08) triclinic box = (-3.103668 -1.7919037 -2.461609) to (3.103668 1.7919037 2.461609) with tilt (3.5168489e-09 2.9654282e-06 -1.8287755e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078148 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012267745 estimated relative force accuracy = 3.6943948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.15106109 -4.3275732 -11657.273 -11657.275 -19576.803 0.00037089246 -0.0044796952 0.00050376473 -99.79621 -11504.834 -11504.836 -19320.802 0.0003660424 -0.0044211154 0.00049717714 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1044413 -1.7919037 -2.461609) to (3.1044413 1.7919037 2.461609) with tilt (3.5168489e-09 2.9654282e-06 -1.8287755e-08) triclinic box = (-3.1044413 -1.7923501 -2.461609) to (3.1044413 1.7923501 2.461609) with tilt (3.5168489e-09 2.9654282e-06 -1.8287755e-08) triclinic box = (-3.1044413 -1.7923501 -2.4622222) to (3.1044413 1.7923501 2.4622222) with tilt (3.5168489e-09 2.9654282e-06 -1.8287755e-08) triclinic box = (-3.1044413 -1.7923501 -2.4622222) to (3.1044413 1.7923501 2.4622222) with tilt (3.5177251e-09 2.9654282e-06 -1.8287755e-08) triclinic box = (-3.1044413 -1.7923501 -2.4622222) to (3.1044413 1.7923501 2.4622222) with tilt (3.5177251e-09 2.9661669e-06 -1.8287755e-08) triclinic box = (-3.1044413 -1.7923501 -2.4622222) to (3.1044413 1.7923501 2.4622222) with tilt (3.5177251e-09 2.9661669e-06 -1.8292311e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076973 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012272096 estimated relative force accuracy = 3.6957052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.16215494 -4.3274943 -12483.016 -12482.988 -20803.873 0.0019093636 -0.036836174 0.00073387022 -99.794391 -12319.779 -12319.751 -20531.827 0.0018843953 -0.036354477 0.0007242736 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1052145 -1.7923501 -2.4622222) to (3.1052145 1.7923501 2.4622222) with tilt (3.5177251e-09 2.9661669e-06 -1.8292311e-08) triclinic box = (-3.1052145 -1.7927965 -2.4622222) to (3.1052145 1.7927965 2.4622222) with tilt (3.5177251e-09 2.9661669e-06 -1.8292311e-08) triclinic box = (-3.1052145 -1.7927965 -2.4628355) to (3.1052145 1.7927965 2.4628355) with tilt (3.5177251e-09 2.9661669e-06 -1.8292311e-08) triclinic box = (-3.1052145 -1.7927965 -2.4628355) to (3.1052145 1.7927965 2.4628355) with tilt (3.5186012e-09 2.9661669e-06 -1.8292311e-08) triclinic box = (-3.1052145 -1.7927965 -2.4628355) to (3.1052145 1.7927965 2.4628355) with tilt (3.5186012e-09 2.9669057e-06 -1.8292311e-08) triclinic box = (-3.1052145 -1.7927965 -2.4628355) to (3.1052145 1.7927965 2.4628355) with tilt (3.5186012e-09 2.9669057e-06 -1.8296867e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075798 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012276454 estimated relative force accuracy = 3.6970177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.1732457 -4.3274162 -13305.485 -13305.461 -22027.646 0.0020888155 -0.036338406 0.00064185422 -99.792589 -13131.492 -13131.469 -21739.597 0.0020615006 -0.035863218 0.00063346087 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1059877 -1.7927965 -2.4628355) to (3.1059877 1.7927965 2.4628355) with tilt (3.5186012e-09 2.9669057e-06 -1.8296867e-08) triclinic box = (-3.1059877 -1.793243 -2.4628355) to (3.1059877 1.793243 2.4628355) with tilt (3.5186012e-09 2.9669057e-06 -1.8296867e-08) triclinic box = (-3.1059877 -1.793243 -2.4634488) to (3.1059877 1.793243 2.4634488) with tilt (3.5186012e-09 2.9669057e-06 -1.8296867e-08) triclinic box = (-3.1059877 -1.793243 -2.4634488) to (3.1059877 1.793243 2.4634488) with tilt (3.5194774e-09 2.9669057e-06 -1.8296867e-08) triclinic box = (-3.1059877 -1.793243 -2.4634488) to (3.1059877 1.793243 2.4634488) with tilt (3.5194774e-09 2.9676445e-06 -1.8296867e-08) triclinic box = (-3.1059877 -1.793243 -2.4634488) to (3.1059877 1.793243 2.4634488) with tilt (3.5194774e-09 2.9676445e-06 -1.8301423e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074623 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228082 estimated relative force accuracy = 3.6983323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.18433756 -4.3273295 -14122.925 -14122.937 -23247.351 0.0012176167 -0.048276839 0.00085910424 -99.79059 -13938.243 -13938.255 -22943.351 0.0012016942 -0.047645536 0.00084786996 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1067609 -1.793243 -2.4634488) to (3.1067609 1.793243 2.4634488) with tilt (3.5194774e-09 2.9676445e-06 -1.8301423e-08) triclinic box = (-3.1067609 -1.7936894 -2.4634488) to (3.1067609 1.7936894 2.4634488) with tilt (3.5194774e-09 2.9676445e-06 -1.8301423e-08) triclinic box = (-3.1067609 -1.7936894 -2.464062) to (3.1067609 1.7936894 2.464062) with tilt (3.5194774e-09 2.9676445e-06 -1.8301423e-08) triclinic box = (-3.1067609 -1.7936894 -2.464062) to (3.1067609 1.7936894 2.464062) with tilt (3.5203535e-09 2.9676445e-06 -1.8301423e-08) triclinic box = (-3.1067609 -1.7936894 -2.464062) to (3.1067609 1.7936894 2.464062) with tilt (3.5203535e-09 2.9683832e-06 -1.8301423e-08) triclinic box = (-3.1067609 -1.7936894 -2.464062) to (3.1067609 1.7936894 2.464062) with tilt (3.5203535e-09 2.9683832e-06 -1.8305979e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073449 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012285192 estimated relative force accuracy = 3.699649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.19542918 -4.3272407 -14936.33 -14936.36 -24462.807 0.0033697899 -0.023859279 -0.011939149 -99.788543 -14741.011 -14741.042 -24142.914 0.0033257241 -0.023547277 -0.011783024 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1075341 -1.7936894 -2.464062) to (3.1075341 1.7936894 2.464062) with tilt (3.5203535e-09 2.9683832e-06 -1.8305979e-08) triclinic box = (-3.1075341 -1.7941358 -2.464062) to (3.1075341 1.7941358 2.464062) with tilt (3.5203535e-09 2.9683832e-06 -1.8305979e-08) triclinic box = (-3.1075341 -1.7941358 -2.4646753) to (3.1075341 1.7941358 2.4646753) with tilt (3.5203535e-09 2.9683832e-06 -1.8305979e-08) triclinic box = (-3.1075341 -1.7941358 -2.4646753) to (3.1075341 1.7941358 2.4646753) with tilt (3.5212296e-09 2.9683832e-06 -1.8305979e-08) triclinic box = (-3.1075341 -1.7941358 -2.4646753) to (3.1075341 1.7941358 2.4646753) with tilt (3.5212296e-09 2.969122e-06 -1.8305979e-08) triclinic box = (-3.1075341 -1.7941358 -2.4646753) to (3.1075341 1.7941358 2.4646753) with tilt (3.5212296e-09 2.969122e-06 -1.8310535e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072274 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012289571 estimated relative force accuracy = 3.7009677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.20651777 -4.3271448 -15745.859 -15745.861 -25674.297 -0.00085628386 -0.023634301 -0.00095888564 -99.786331 -15539.954 -15539.956 -25338.561 -0.00084508646 -0.023325242 -0.00094634655 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1083073 -1.7941358 -2.4646753) to (3.1083073 1.7941358 2.4646753) with tilt (3.5212296e-09 2.969122e-06 -1.8310535e-08) triclinic box = (-3.1083073 -1.7945822 -2.4646753) to (3.1083073 1.7945822 2.4646753) with tilt (3.5212296e-09 2.969122e-06 -1.8310535e-08) triclinic box = (-3.1083073 -1.7945822 -2.4652885) to (3.1083073 1.7945822 2.4652885) with tilt (3.5212296e-09 2.969122e-06 -1.8310535e-08) triclinic box = (-3.1083073 -1.7945822 -2.4652885) to (3.1083073 1.7945822 2.4652885) with tilt (3.5221058e-09 2.969122e-06 -1.8310535e-08) triclinic box = (-3.1083073 -1.7945822 -2.4652885) to (3.1083073 1.7945822 2.4652885) with tilt (3.5221058e-09 2.9698608e-06 -1.8310535e-08) triclinic box = (-3.1083073 -1.7945822 -2.4652885) to (3.1083073 1.7945822 2.4652885) with tilt (3.5221058e-09 2.9698608e-06 -1.8315091e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.310711 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012293957 estimated relative force accuracy = 3.7022886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 673 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0.21760826 -4.3270433 -16550.287 -16550.272 -26882.752 0.0023075381 -0.022459651 -0.0077043679 -99.78399 -16333.863 -16333.848 -26531.213 0.0022773631 -0.022165952 -0.00760362 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 405.41203940417119611 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0928431 -1.7945822 -2.4652885) to (3.0928431 1.7945822 2.4652885) with tilt (3.5221058e-09 2.9698608e-06 -1.8315091e-08) triclinic box = (-3.0928431 -1.7856539 -2.4652885) to (3.0928431 1.7856539 2.4652885) with tilt (3.5221058e-09 2.9698608e-06 -1.8315091e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5221058e-09 2.9698608e-06 -1.8315091e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9698608e-06 -1.8315091e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8315091e-08) triclinic box = (-3.0928431 -1.7856539 -2.4530234) to (3.0928431 1.7856539 2.4530234) with tilt (3.5045829e-09 2.9550854e-06 -1.8223971e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094613 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207552 estimated relative force accuracy = 3.676268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 673 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 673 0 -4.3281128 368.66178 368.63296 -1969.646 0.00010459024 -0.036020034 -0.00079851852 -99.808654 363.84089 363.81245 -1943.8895 0.00010322254 -0.035549009 -0.00078807651 678 0 -4.328117 414.10623 414.10417 -1027.6064 0.0063809406 -0.01374269 -0.010976973 -99.808751 408.69108 408.68904 -1014.1687 0.0062974987 -0.01356298 -0.01083343 Loop time of 0.00995362 on 1 procs for 5 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8086535395418 -99.80875089628 -99.80875089628 Force two-norm initial, final = 3.1821005 1.8485429 Force max component initial, final = 3.0764205 1.6071474 Final line search alpha, max atom move = 3.0381859e-08 4.8828125e-08 Iterations, force evaluations = 5 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021669 | 0.0021669 | 0.0021669 | 0.0 | 21.77 Bond | 6.433e-06 | 6.433e-06 | 6.433e-06 | 0.0 | 0.06 Kspace | 0.0026687 | 0.0026687 | 0.0026687 | 0.0 | 26.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024041 | 0.00024041 | 0.00024041 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.734e-06 | 2.734e-06 | 2.734e-06 | 0.0 | 0.03 Other | | 0.004868 | | | 48.91 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31094884 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206455 estimated relative force accuracy = 3.6759376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 678 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 678 0.01685893 -4.328117 414.1058 414.10374 -1030.1091 0.006380828 -0.013802923 -0.010980212 -99.808751 408.69065 408.68862 -1016.6386 0.0062973876 -0.013622426 -0.010836627 693 0.0036535431 -4.3281191 291.78139 291.77394 -1911.1993 0.0012295546 -0.01754998 0.0039928989 -99.808797 287.96585 287.95849 -1886.207 0.001213476 -0.017320483 0.0039406848 Loop time of 0.00396437 on 1 procs for 15 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8087508998925 -99.8087964494232 -99.8087974156009 Force two-norm initial, final = 0.86176846 0.22045403 Force max component initial, final = 0.38877617 0.084252707 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015971 | 0.0015971 | 0.0015971 | 0.0 | 40.29 Bond | 4.901e-06 | 4.901e-06 | 4.901e-06 | 0.0 | 0.12 Kspace | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 53.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018898 | 0.00018898 | 0.00018898 | 0.0 | 4.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.933e-05 | | | 1.24 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-3.077614 -1.7857903 -2.4522722) to (3.077614 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.077614 -1.7768614 -2.4522722) to (3.077614 1.7768614 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.077614 -1.7768614 -2.4400108) to (3.077614 1.7768614 2.4400108) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.077614 -1.7768614 -2.4400108) to (3.077614 1.7768614 2.4400108) with tilt (-1.4416644e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.077614 -1.7768614 -2.4400108) to (3.077614 1.7768614 2.4400108) with tilt (-1.4416644e-09 2.9147442e-06 -1.6636519e-08) triclinic box = (-3.077614 -1.7768614 -2.4400108) to (3.077614 1.7768614 2.4400108) with tilt (-1.4416644e-09 2.9147442e-06 -1.6553337e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118457 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012122869 estimated relative force accuracy = 3.6507659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.22523041 -4.3271207 19051.857 19051.853 24690.518 -0.00035971199 -0.027265287 0.004099906 -99.785776 18802.721 18802.717 24367.646 -0.00035500813 -0.026908746 0.0040462926 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0783873 -1.7768614 -2.4400108) to (3.0783873 1.7768614 2.4400108) with tilt (-1.4416644e-09 2.9147442e-06 -1.6553337e-08) triclinic box = (-3.0783873 -1.7773078 -2.4400108) to (3.0783873 1.7773078 2.4400108) with tilt (-1.4416644e-09 2.9147442e-06 -1.6553337e-08) triclinic box = (-3.0783873 -1.7773078 -2.4406239) to (3.0783873 1.7773078 2.4406239) with tilt (-1.4416644e-09 2.9147442e-06 -1.6553337e-08) triclinic box = (-3.0783873 -1.7773078 -2.4406239) to (3.0783873 1.7773078 2.4406239) with tilt (-1.4420266e-09 2.9147442e-06 -1.6553337e-08) triclinic box = (-3.0783873 -1.7773078 -2.4406239) to (3.0783873 1.7773078 2.4406239) with tilt (-1.4420266e-09 2.9154765e-06 -1.6553337e-08) triclinic box = (-3.0783873 -1.7773078 -2.4406239) to (3.0783873 1.7773078 2.4406239) with tilt (-1.4420266e-09 2.9154765e-06 -1.6557496e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117277 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012126982 estimated relative force accuracy = 3.6520045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.21411729 -4.3272001 18076.853 18076.811 23320.771 -0.004418077 -0.034714788 0.003421421 -99.787606 17840.466 17840.425 23015.812 -0.004360303 -0.034260832 0.00337668 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0791605 -1.7773078 -2.4406239) to (3.0791605 1.7773078 2.4406239) with tilt (-1.4420266e-09 2.9154765e-06 -1.6557496e-08) triclinic box = (-3.0791605 -1.7777543 -2.4406239) to (3.0791605 1.7777543 2.4406239) with tilt (-1.4420266e-09 2.9154765e-06 -1.6557496e-08) triclinic box = (-3.0791605 -1.7777543 -2.4412369) to (3.0791605 1.7777543 2.4412369) with tilt (-1.4420266e-09 2.9154765e-06 -1.6557496e-08) triclinic box = (-3.0791605 -1.7777543 -2.4412369) to (3.0791605 1.7777543 2.4412369) with tilt (-1.4423889e-09 2.9154765e-06 -1.6557496e-08) triclinic box = (-3.0791605 -1.7777543 -2.4412369) to (3.0791605 1.7777543 2.4412369) with tilt (-1.4423889e-09 2.9162089e-06 -1.6557496e-08) triclinic box = (-3.0791605 -1.7777543 -2.4412369) to (3.0791605 1.7777543 2.4412369) with tilt (-1.4423889e-09 2.9162089e-06 -1.6561655e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116097 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012131102 estimated relative force accuracy = 3.6532452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.20300424 -4.3273002 17096.313 17096.301 21952.689 0.00046794879 -0.055707684 0.0026146772 -99.789914 16872.749 16872.737 21665.619 0.00046182955 -0.054979209 0.0025804857 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0799338 -1.7777543 -2.4412369) to (3.0799338 1.7777543 2.4412369) with tilt (-1.4423889e-09 2.9162089e-06 -1.6561655e-08) triclinic box = (-3.0799338 -1.7782007 -2.4412369) to (3.0799338 1.7782007 2.4412369) with tilt (-1.4423889e-09 2.9162089e-06 -1.6561655e-08) triclinic box = (-3.0799338 -1.7782007 -2.44185) to (3.0799338 1.7782007 2.44185) with tilt (-1.4423889e-09 2.9162089e-06 -1.6561655e-08) triclinic box = (-3.0799338 -1.7782007 -2.44185) to (3.0799338 1.7782007 2.44185) with tilt (-1.4427511e-09 2.9162089e-06 -1.6561655e-08) triclinic box = (-3.0799338 -1.7782007 -2.44185) to (3.0799338 1.7782007 2.44185) with tilt (-1.4427511e-09 2.9169412e-06 -1.6561655e-08) triclinic box = (-3.0799338 -1.7782007 -2.44185) to (3.0799338 1.7782007 2.44185) with tilt (-1.4427511e-09 2.9169412e-06 -1.6565814e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114917 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012135228 estimated relative force accuracy = 3.654488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.19189216 -4.327392 16121.325 16121.338 20588.928 0.0020666337 -0.019451927 0.0042583309 -99.792032 15910.511 15910.523 20319.692 0.0020396088 -0.01919756 0.0042026458 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807071 -1.7782007 -2.44185) to (3.0807071 1.7782007 2.44185) with tilt (-1.4427511e-09 2.9169412e-06 -1.6565814e-08) triclinic box = (-3.0807071 -1.7786472 -2.44185) to (3.0807071 1.7786472 2.44185) with tilt (-1.4427511e-09 2.9169412e-06 -1.6565814e-08) triclinic box = (-3.0807071 -1.7786472 -2.4424631) to (3.0807071 1.7786472 2.4424631) with tilt (-1.4427511e-09 2.9169412e-06 -1.6565814e-08) triclinic box = (-3.0807071 -1.7786472 -2.4424631) to (3.0807071 1.7786472 2.4424631) with tilt (-1.4431133e-09 2.9169412e-06 -1.6565814e-08) triclinic box = (-3.0807071 -1.7786472 -2.4424631) to (3.0807071 1.7786472 2.4424631) with tilt (-1.4431133e-09 2.9176736e-06 -1.6565814e-08) triclinic box = (-3.0807071 -1.7786472 -2.4424631) to (3.0807071 1.7786472 2.4424631) with tilt (-1.4431133e-09 2.9176736e-06 -1.6569973e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113738 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012139362 estimated relative force accuracy = 3.6557329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.18078188 -4.3274744 15151.966 15151.936 19230.739 -0.00069674935 -0.021297533 -0.0015367097 -99.793931 14953.827 14953.798 18979.264 -0.00068763814 -0.02101903 -0.0015166145 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0814803 -1.7786472 -2.4424631) to (3.0814803 1.7786472 2.4424631) with tilt (-1.4431133e-09 2.9176736e-06 -1.6569973e-08) triclinic box = (-3.0814803 -1.7790936 -2.4424631) to (3.0814803 1.7790936 2.4424631) with tilt (-1.4431133e-09 2.9176736e-06 -1.6569973e-08) triclinic box = (-3.0814803 -1.7790936 -2.4430762) to (3.0814803 1.7790936 2.4430762) with tilt (-1.4431133e-09 2.9176736e-06 -1.6569973e-08) triclinic box = (-3.0814803 -1.7790936 -2.4430762) to (3.0814803 1.7790936 2.4430762) with tilt (-1.4434755e-09 2.9176736e-06 -1.6569973e-08) triclinic box = (-3.0814803 -1.7790936 -2.4430762) to (3.0814803 1.7790936 2.4430762) with tilt (-1.4434755e-09 2.9184059e-06 -1.6569973e-08) triclinic box = (-3.0814803 -1.7790936 -2.4430762) to (3.0814803 1.7790936 2.4430762) with tilt (-1.4434755e-09 2.9184059e-06 -1.6574132e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112558 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143503 estimated relative force accuracy = 3.65698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.16967049 -4.3275544 14186.964 14186.954 17876.792 -0.00080594293 -0.040008464 0.006324341 -99.795775 14001.445 14001.435 17643.022 -0.00079540383 -0.039485284 0.0062416393 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0822536 -1.7790936 -2.4430762) to (3.0822536 1.7790936 2.4430762) with tilt (-1.4434755e-09 2.9184059e-06 -1.6574132e-08) triclinic box = (-3.0822536 -1.7795401 -2.4430762) to (3.0822536 1.7795401 2.4430762) with tilt (-1.4434755e-09 2.9184059e-06 -1.6574132e-08) triclinic box = (-3.0822536 -1.7795401 -2.4436892) to (3.0822536 1.7795401 2.4436892) with tilt (-1.4434755e-09 2.9184059e-06 -1.6574132e-08) triclinic box = (-3.0822536 -1.7795401 -2.4436892) to (3.0822536 1.7795401 2.4436892) with tilt (-1.4438378e-09 2.9184059e-06 -1.6574132e-08) triclinic box = (-3.0822536 -1.7795401 -2.4436892) to (3.0822536 1.7795401 2.4436892) with tilt (-1.4438378e-09 2.9191383e-06 -1.6574132e-08) triclinic box = (-3.0822536 -1.7795401 -2.4436892) to (3.0822536 1.7795401 2.4436892) with tilt (-1.4438378e-09 2.9191383e-06 -1.6578292e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111379 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147651 estimated relative force accuracy = 3.6582291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.15856049 -4.3276334 13226.375 13226.394 16526.41 -0.0013939459 -0.034514736 -0.0045937285 -99.797597 13053.418 13053.435 16310.299 -0.0013757176 -0.034063396 -0.0045336575 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0830269 -1.7795401 -2.4436892) to (3.0830269 1.7795401 2.4436892) with tilt (-1.4438378e-09 2.9191383e-06 -1.6578292e-08) triclinic box = (-3.0830269 -1.7799865 -2.4436892) to (3.0830269 1.7799865 2.4436892) with tilt (-1.4438378e-09 2.9191383e-06 -1.6578292e-08) triclinic box = (-3.0830269 -1.7799865 -2.4443023) to (3.0830269 1.7799865 2.4443023) with tilt (-1.4438378e-09 2.9191383e-06 -1.6578292e-08) triclinic box = (-3.0830269 -1.7799865 -2.4443023) to (3.0830269 1.7799865 2.4443023) with tilt (-1.4442e-09 2.9191383e-06 -1.6578292e-08) triclinic box = (-3.0830269 -1.7799865 -2.4443023) to (3.0830269 1.7799865 2.4443023) with tilt (-1.4442e-09 2.9198706e-06 -1.6578292e-08) triclinic box = (-3.0830269 -1.7799865 -2.4443023) to (3.0830269 1.7799865 2.4443023) with tilt (-1.4442e-09 2.9198706e-06 -1.6582451e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.311102 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151806 estimated relative force accuracy = 3.6594804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.14745117 -4.3277009 12271.448 12271.422 15181.082 -0.0043403468 -0.012858087 -0.0054631305 -99.799155 12110.978 12110.952 14982.563 -0.0042835892 -0.012689945 -0.0053916906 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838001 -1.7799865 -2.4443023) to (3.0838001 1.7799865 2.4443023) with tilt (-1.4442e-09 2.9198706e-06 -1.6582451e-08) triclinic box = (-3.0838001 -1.780433 -2.4443023) to (3.0838001 1.780433 2.4443023) with tilt (-1.4442e-09 2.9198706e-06 -1.6582451e-08) triclinic box = (-3.0838001 -1.780433 -2.4449154) to (3.0838001 1.780433 2.4449154) with tilt (-1.4442e-09 2.9198706e-06 -1.6582451e-08) triclinic box = (-3.0838001 -1.780433 -2.4449154) to (3.0838001 1.780433 2.4449154) with tilt (-1.4445622e-09 2.9198706e-06 -1.6582451e-08) triclinic box = (-3.0838001 -1.780433 -2.4449154) to (3.0838001 1.780433 2.4449154) with tilt (-1.4445622e-09 2.920603e-06 -1.6582451e-08) triclinic box = (-3.0838001 -1.780433 -2.4449154) to (3.0838001 1.780433 2.4449154) with tilt (-1.4445622e-09 2.920603e-06 -1.658661e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109021 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155968 estimated relative force accuracy = 3.6607337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.13634237 -4.3277635 11321.758 11321.76 13840.423 0.001154894 -0.021119643 0.00083022423 -99.800597 11173.706 11173.708 13659.436 0.0011397918 -0.020843467 0.00081936761 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0845734 -1.780433 -2.4449154) to (3.0845734 1.780433 2.4449154) with tilt (-1.4445622e-09 2.920603e-06 -1.658661e-08) triclinic box = (-3.0845734 -1.7808794 -2.4449154) to (3.0845734 1.7808794 2.4449154) with tilt (-1.4445622e-09 2.920603e-06 -1.658661e-08) triclinic box = (-3.0845734 -1.7808794 -2.4455284) to (3.0845734 1.7808794 2.4455284) with tilt (-1.4445622e-09 2.920603e-06 -1.658661e-08) triclinic box = (-3.0845734 -1.7808794 -2.4455284) to (3.0845734 1.7808794 2.4455284) with tilt (-1.4449244e-09 2.920603e-06 -1.658661e-08) triclinic box = (-3.0845734 -1.7808794 -2.4455284) to (3.0845734 1.7808794 2.4455284) with tilt (-1.4449244e-09 2.9213353e-06 -1.658661e-08) triclinic box = (-3.0845734 -1.7808794 -2.4455284) to (3.0845734 1.7808794 2.4455284) with tilt (-1.4449244e-09 2.9213353e-06 -1.6590769e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107842 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012160137 estimated relative force accuracy = 3.6619892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.12523503 -4.3278247 10375.696 10375.7 12504.26 0.0034265233 -0.031988276 -0.00072922182 -99.802009 10240.016 10240.019 12340.745 0.0033817156 -0.031569974 -0.00071968598 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0853467 -1.7808794 -2.4455284) to (3.0853467 1.7808794 2.4455284) with tilt (-1.4449244e-09 2.9213353e-06 -1.6590769e-08) triclinic box = (-3.0853467 -1.7813259 -2.4455284) to (3.0853467 1.7813259 2.4455284) with tilt (-1.4449244e-09 2.9213353e-06 -1.6590769e-08) triclinic box = (-3.0853467 -1.7813259 -2.4461415) to (3.0853467 1.7813259 2.4461415) with tilt (-1.4449244e-09 2.9213353e-06 -1.6590769e-08) triclinic box = (-3.0853467 -1.7813259 -2.4461415) to (3.0853467 1.7813259 2.4461415) with tilt (-1.4452867e-09 2.9213353e-06 -1.6590769e-08) triclinic box = (-3.0853467 -1.7813259 -2.4461415) to (3.0853467 1.7813259 2.4461415) with tilt (-1.4452867e-09 2.9220677e-06 -1.6590769e-08) triclinic box = (-3.0853467 -1.7813259 -2.4461415) to (3.0853467 1.7813259 2.4461415) with tilt (-1.4452867e-09 2.9220677e-06 -1.6594928e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106663 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164313 estimated relative force accuracy = 3.6632467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.11412544 -4.3278782 9435.1155 9435.0504 11171.18 0.00085461338 -0.018169719 0.0024032127 -99.803243 9311.735 9311.6707 11025.097 0.00084343783 -0.017932118 0.0023717865 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.08612 -1.7813259 -2.4461415) to (3.08612 1.7813259 2.4461415) with tilt (-1.4452867e-09 2.9220677e-06 -1.6594928e-08) triclinic box = (-3.08612 -1.7817723 -2.4461415) to (3.08612 1.7817723 2.4461415) with tilt (-1.4452867e-09 2.9220677e-06 -1.6594928e-08) triclinic box = (-3.08612 -1.7817723 -2.4467546) to (3.08612 1.7817723 2.4467546) with tilt (-1.4452867e-09 2.9220677e-06 -1.6594928e-08) triclinic box = (-3.08612 -1.7817723 -2.4467546) to (3.08612 1.7817723 2.4467546) with tilt (-1.4456489e-09 2.9220677e-06 -1.6594928e-08) triclinic box = (-3.08612 -1.7817723 -2.4467546) to (3.08612 1.7817723 2.4467546) with tilt (-1.4456489e-09 2.9228e-06 -1.6594928e-08) triclinic box = (-3.08612 -1.7817723 -2.4467546) to (3.08612 1.7817723 2.4467546) with tilt (-1.4456489e-09 2.9228e-06 -1.6599087e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105484 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012168496 estimated relative force accuracy = 3.6645064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.10302026 -4.3279246 8500.0627 8500.0172 9844.116 -0.0010967802 -0.019045099 -0.0026895087 -99.804312 8388.9096 8388.8648 9715.3871 -0.0010824379 -0.018796052 -0.0026543387 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0868932 -1.7817723 -2.4467546) to (3.0868932 1.7817723 2.4467546) with tilt (-1.4456489e-09 2.9228e-06 -1.6599087e-08) triclinic box = (-3.0868932 -1.7822188 -2.4467546) to (3.0868932 1.7822188 2.4467546) with tilt (-1.4456489e-09 2.9228e-06 -1.6599087e-08) triclinic box = (-3.0868932 -1.7822188 -2.4473676) to (3.0868932 1.7822188 2.4473676) with tilt (-1.4456489e-09 2.9228e-06 -1.6599087e-08) triclinic box = (-3.0868932 -1.7822188 -2.4473676) to (3.0868932 1.7822188 2.4473676) with tilt (-1.4460111e-09 2.9228e-06 -1.6599087e-08) triclinic box = (-3.0868932 -1.7822188 -2.4473676) to (3.0868932 1.7822188 2.4473676) with tilt (-1.4460111e-09 2.9235324e-06 -1.6599087e-08) triclinic box = (-3.0868932 -1.7822188 -2.4473676) to (3.0868932 1.7822188 2.4473676) with tilt (-1.4460111e-09 2.9235324e-06 -1.6603246e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104306 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172686 estimated relative force accuracy = 3.6657681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.091913076 -4.3279656 7568.8815 7568.9067 8521.6301 1.8875842e-05 -0.024147626 0.0078859866 -99.805258 7469.9052 7469.9301 8410.195 1.8629008e-05 -0.023831854 0.0077828637 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0876665 -1.7822188 -2.4473676) to (3.0876665 1.7822188 2.4473676) with tilt (-1.4460111e-09 2.9235324e-06 -1.6603246e-08) triclinic box = (-3.0876665 -1.7826652 -2.4473676) to (3.0876665 1.7826652 2.4473676) with tilt (-1.4460111e-09 2.9235324e-06 -1.6603246e-08) triclinic box = (-3.0876665 -1.7826652 -2.4479807) to (3.0876665 1.7826652 2.4479807) with tilt (-1.4460111e-09 2.9235324e-06 -1.6603246e-08) triclinic box = (-3.0876665 -1.7826652 -2.4479807) to (3.0876665 1.7826652 2.4479807) with tilt (-1.4463734e-09 2.9235324e-06 -1.6603246e-08) triclinic box = (-3.0876665 -1.7826652 -2.4479807) to (3.0876665 1.7826652 2.4479807) with tilt (-1.4463734e-09 2.9242647e-06 -1.6603246e-08) triclinic box = (-3.0876665 -1.7826652 -2.4479807) to (3.0876665 1.7826652 2.4479807) with tilt (-1.4463734e-09 2.9242647e-06 -1.6607405e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103128 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176882 estimated relative force accuracy = 3.667032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.08080664 -4.328006 6642.392 6642.3643 7201.4457 0.0005970932 -0.027130756 0.00189326 -99.80619 6555.5312 6555.5038 7107.2743 0.00058928517 -0.026775974 0.0018685023 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0884398 -1.7826652 -2.4479807) to (3.0884398 1.7826652 2.4479807) with tilt (-1.4463734e-09 2.9242647e-06 -1.6607405e-08) triclinic box = (-3.0884398 -1.7831117 -2.4479807) to (3.0884398 1.7831117 2.4479807) with tilt (-1.4463734e-09 2.9242647e-06 -1.6607405e-08) triclinic box = (-3.0884398 -1.7831117 -2.4485938) to (3.0884398 1.7831117 2.4485938) with tilt (-1.4463734e-09 2.9242647e-06 -1.6607405e-08) triclinic box = (-3.0884398 -1.7831117 -2.4485938) to (3.0884398 1.7831117 2.4485938) with tilt (-1.4467356e-09 2.9242647e-06 -1.6607405e-08) triclinic box = (-3.0884398 -1.7831117 -2.4485938) to (3.0884398 1.7831117 2.4485938) with tilt (-1.4467356e-09 2.9249971e-06 -1.6607405e-08) triclinic box = (-3.0884398 -1.7831117 -2.4485938) to (3.0884398 1.7831117 2.4485938) with tilt (-1.4467356e-09 2.9249971e-06 -1.6611565e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101949 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012181086 estimated relative force accuracy = 3.6682979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.069702272 -4.3280395 5721.152 5721.11 5886.8822 0.0034293878 -0.04185498 0.002668704 -99.806962 5646.3381 5646.2966 5809.901 0.0033845426 -0.041307654 0.0026338061 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 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 | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.089213 -1.7831117 -2.4485938) to (3.089213 1.7831117 2.4485938) with tilt (-1.4467356e-09 2.9249971e-06 -1.6611565e-08) triclinic box = (-3.089213 -1.7835581 -2.4485938) to (3.089213 1.7835581 2.4485938) with tilt (-1.4467356e-09 2.9249971e-06 -1.6611565e-08) triclinic box = (-3.089213 -1.7835581 -2.4492068) to (3.089213 1.7835581 2.4492068) with tilt (-1.4467356e-09 2.9249971e-06 -1.6611565e-08) triclinic box = (-3.089213 -1.7835581 -2.4492068) to (3.089213 1.7835581 2.4492068) with tilt (-1.4470978e-09 2.9249971e-06 -1.6611565e-08) triclinic box = (-3.089213 -1.7835581 -2.4492068) to (3.089213 1.7835581 2.4492068) with tilt (-1.4470978e-09 2.9257294e-06 -1.6611565e-08) triclinic box = (-3.089213 -1.7835581 -2.4492068) to (3.089213 1.7835581 2.4492068) with tilt (-1.4470978e-09 2.9257294e-06 -1.6615724e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100771 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185297 estimated relative force accuracy = 3.669566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.058597416 -4.3280596 4805.0996 4805.0394 4577.468 -0.0010022707 -0.030327558 0.0047609368 -99.807427 4742.2646 4742.2052 4517.6097 -0.00098916424 -0.029930973 0.0046986793 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0899863 -1.7835581 -2.4492068) to (3.0899863 1.7835581 2.4492068) with tilt (-1.4470978e-09 2.9257294e-06 -1.6615724e-08) triclinic box = (-3.0899863 -1.7840046 -2.4492068) to (3.0899863 1.7840046 2.4492068) with tilt (-1.4470978e-09 2.9257294e-06 -1.6615724e-08) triclinic box = (-3.0899863 -1.7840046 -2.4498199) to (3.0899863 1.7840046 2.4498199) with tilt (-1.4470978e-09 2.9257294e-06 -1.6615724e-08) triclinic box = (-3.0899863 -1.7840046 -2.4498199) to (3.0899863 1.7840046 2.4498199) with tilt (-1.44746e-09 2.9257294e-06 -1.6615724e-08) triclinic box = (-3.0899863 -1.7840046 -2.4498199) to (3.0899863 1.7840046 2.4498199) with tilt (-1.44746e-09 2.9264617e-06 -1.6615724e-08) triclinic box = (-3.0899863 -1.7840046 -2.4498199) to (3.0899863 1.7840046 2.4498199) with tilt (-1.44746e-09 2.9264617e-06 -1.6619883e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099594 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189515 estimated relative force accuracy = 3.6708361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.047493005 -4.328085 3892.5875 3892.5748 3270.8777 -0.0022119733 -0.040578419 -0.0012849106 -99.808011 3841.6852 3841.6727 3228.1053 -0.0021830479 -0.040047785 -0.0012681082 Loop time of 5.01e-07 on 1 procs for 0 steps with 10 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 | | 5.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0907596 -1.7840046 -2.4498199) to (3.0907596 1.7840046 2.4498199) with tilt (-1.44746e-09 2.9264617e-06 -1.6619883e-08) triclinic box = (-3.0907596 -1.784451 -2.4498199) to (3.0907596 1.784451 2.4498199) with tilt (-1.44746e-09 2.9264617e-06 -1.6619883e-08) triclinic box = (-3.0907596 -1.784451 -2.450433) to (3.0907596 1.784451 2.450433) with tilt (-1.44746e-09 2.9264617e-06 -1.6619883e-08) triclinic box = (-3.0907596 -1.784451 -2.450433) to (3.0907596 1.784451 2.450433) with tilt (-1.4478223e-09 2.9264617e-06 -1.6619883e-08) triclinic box = (-3.0907596 -1.784451 -2.450433) to (3.0907596 1.784451 2.450433) with tilt (-1.4478223e-09 2.9271941e-06 -1.6619883e-08) triclinic box = (-3.0907596 -1.784451 -2.450433) to (3.0907596 1.784451 2.450433) with tilt (-1.4478223e-09 2.9271941e-06 -1.6624042e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098416 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193739 estimated relative force accuracy = 3.6721083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.036388827 -4.328103 2985.3353 2985.3603 1968.7173 -0.0025159165 -0.040017875 0.0091929351 -99.808426 2946.2968 2946.3215 1942.973 -0.0024830165 -0.039494572 0.0090727216 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0915328 -1.784451 -2.450433) to (3.0915328 1.784451 2.450433) with tilt (-1.4478223e-09 2.9271941e-06 -1.6624042e-08) triclinic box = (-3.0915328 -1.7848975 -2.450433) to (3.0915328 1.7848975 2.450433) with tilt (-1.4478223e-09 2.9271941e-06 -1.6624042e-08) triclinic box = (-3.0915328 -1.7848975 -2.451046) to (3.0915328 1.7848975 2.451046) with tilt (-1.4478223e-09 2.9271941e-06 -1.6624042e-08) triclinic box = (-3.0915328 -1.7848975 -2.451046) to (3.0915328 1.7848975 2.451046) with tilt (-1.4481845e-09 2.9271941e-06 -1.6624042e-08) triclinic box = (-3.0915328 -1.7848975 -2.451046) to (3.0915328 1.7848975 2.451046) with tilt (-1.4481845e-09 2.9279264e-06 -1.6624042e-08) triclinic box = (-3.0915328 -1.7848975 -2.451046) to (3.0915328 1.7848975 2.451046) with tilt (-1.4481845e-09 2.9279264e-06 -1.6628201e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097238 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197971 estimated relative force accuracy = 3.6733827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.025286722 -4.3281067 2083.5881 2083.5543 671.97715 -0.0010985675 -0.027408601 0.00074470371 -99.808511 2056.3416 2056.3082 663.18988 -0.0010842018 -0.027050186 0.00073496542 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0923061 -1.7848975 -2.451046) to (3.0923061 1.7848975 2.451046) with tilt (-1.4481845e-09 2.9279264e-06 -1.6628201e-08) triclinic box = (-3.0923061 -1.7853439 -2.451046) to (3.0923061 1.7853439 2.451046) with tilt (-1.4481845e-09 2.9279264e-06 -1.6628201e-08) triclinic box = (-3.0923061 -1.7853439 -2.4516591) to (3.0923061 1.7853439 2.4516591) with tilt (-1.4481845e-09 2.9279264e-06 -1.6628201e-08) triclinic box = (-3.0923061 -1.7853439 -2.4516591) to (3.0923061 1.7853439 2.4516591) with tilt (-1.4485467e-09 2.9279264e-06 -1.6628201e-08) triclinic box = (-3.0923061 -1.7853439 -2.4516591) to (3.0923061 1.7853439 2.4516591) with tilt (-1.4485467e-09 2.9286588e-06 -1.6628201e-08) triclinic box = (-3.0923061 -1.7853439 -2.4516591) to (3.0923061 1.7853439 2.4516591) with tilt (-1.4485467e-09 2.9286588e-06 -1.663236e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096061 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202209 estimated relative force accuracy = 3.6746591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.01418487 -4.3281174 1184.688 1184.6948 -621.0837 -0.0028786326 -0.03003473 0.00056562782 -99.808759 1169.1962 1169.2029 -612.96195 -0.0028409895 -0.029641974 0.00055823126 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0930794 -1.7853439 -2.4516591) to (3.0930794 1.7853439 2.4516591) with tilt (-1.4485467e-09 2.9286588e-06 -1.663236e-08) triclinic box = (-3.0930794 -1.7857903 -2.4516591) to (3.0930794 1.7857903 2.4516591) with tilt (-1.4485467e-09 2.9286588e-06 -1.663236e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4485467e-09 2.9286588e-06 -1.663236e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9286588e-06 -1.663236e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.663236e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094884 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206455 estimated relative force accuracy = 3.6759376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.0036535431 -4.3281191 291.78139 291.77394 -1911.1993 0.0012295534 -0.017549985 0.0039928972 -99.808797 287.96585 287.95849 -1886.207 0.0012134749 -0.017320489 0.0039406831 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0938527 -1.7857903 -2.4522722) to (3.0938527 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.0938527 -1.7862368 -2.4522722) to (3.0938527 1.7862368 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.0938527 -1.7862368 -2.4528852) to (3.0938527 1.7862368 2.4528852) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.0938527 -1.7862368 -2.4528852) to (3.0938527 1.7862368 2.4528852) with tilt (-1.4492712e-09 2.9293911e-06 -1.6636519e-08) triclinic box = (-3.0938527 -1.7862368 -2.4528852) to (3.0938527 1.7862368 2.4528852) with tilt (-1.4492712e-09 2.9301235e-06 -1.6636519e-08) triclinic box = (-3.0938527 -1.7862368 -2.4528852) to (3.0938527 1.7862368 2.4528852) with tilt (-1.4492712e-09 2.9301235e-06 -1.6640678e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093707 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210707 estimated relative force accuracy = 3.6772183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.0080192421 -4.3281104 -596.55371 -596.53765 -3195.2197 -0.0019730312 -0.036793475 0.00067395026 -99.808597 -588.75274 -588.73689 -3153.4366 -0.0019472304 -0.036312336 0.00066513719 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0946259 -1.7862368 -2.4528852) to (3.0946259 1.7862368 2.4528852) with tilt (-1.4492712e-09 2.9301235e-06 -1.6640678e-08) triclinic box = (-3.0946259 -1.7866832 -2.4528852) to (3.0946259 1.7866832 2.4528852) with tilt (-1.4492712e-09 2.9301235e-06 -1.6640678e-08) triclinic box = (-3.0946259 -1.7866832 -2.4534983) to (3.0946259 1.7866832 2.4534983) with tilt (-1.4492712e-09 2.9301235e-06 -1.6640678e-08) triclinic box = (-3.0946259 -1.7866832 -2.4534983) to (3.0946259 1.7866832 2.4534983) with tilt (-1.4496334e-09 2.9301235e-06 -1.6640678e-08) triclinic box = (-3.0946259 -1.7866832 -2.4534983) to (3.0946259 1.7866832 2.4534983) with tilt (-1.4496334e-09 2.9308558e-06 -1.6640678e-08) triclinic box = (-3.0946259 -1.7866832 -2.4534983) to (3.0946259 1.7866832 2.4534983) with tilt (-1.4496334e-09 2.9308558e-06 -1.6644838e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109253 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214967 estimated relative force accuracy = 3.678501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.019118184 -4.3281013 -1480.839 -1480.834 -4475.7287 0.0020202631 -0.027609475 0.0050000585 -99.808387 -1461.4745 -1461.4695 -4417.2008 0.0019938447 -0.027248433 0.0049346741 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0953992 -1.7866832 -2.4534983) to (3.0953992 1.7866832 2.4534983) with tilt (-1.4496334e-09 2.9308558e-06 -1.6644838e-08) triclinic box = (-3.0953992 -1.7871297 -2.4534983) to (3.0953992 1.7871297 2.4534983) with tilt (-1.4496334e-09 2.9308558e-06 -1.6644838e-08) triclinic box = (-3.0953992 -1.7871297 -2.4541114) to (3.0953992 1.7871297 2.4541114) with tilt (-1.4496334e-09 2.9308558e-06 -1.6644838e-08) triclinic box = (-3.0953992 -1.7871297 -2.4541114) to (3.0953992 1.7871297 2.4541114) with tilt (-1.4499956e-09 2.9308558e-06 -1.6644838e-08) triclinic box = (-3.0953992 -1.7871297 -2.4541114) to (3.0953992 1.7871297 2.4541114) with tilt (-1.4499956e-09 2.9315882e-06 -1.6644838e-08) triclinic box = (-3.0953992 -1.7871297 -2.4541114) to (3.0953992 1.7871297 2.4541114) with tilt (-1.4499956e-09 2.9315882e-06 -1.6648997e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091353 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219233 estimated relative force accuracy = 3.6797858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.030219015 -4.3280869 -2360.346 -2360.3705 -5752.6112 0.0023419795 -0.028913463 -0.0062159678 -99.808056 -2329.4804 -2329.5045 -5677.3858 0.002311354 -0.028535369 -0.0061346832 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0961725 -1.7871297 -2.4541114) to (3.0961725 1.7871297 2.4541114) with tilt (-1.4499956e-09 2.9315882e-06 -1.6648997e-08) triclinic box = (-3.0961725 -1.7875761 -2.4541114) to (3.0961725 1.7875761 2.4541114) with tilt (-1.4499956e-09 2.9315882e-06 -1.6648997e-08) triclinic box = (-3.0961725 -1.7875761 -2.4547244) to (3.0961725 1.7875761 2.4547244) with tilt (-1.4499956e-09 2.9315882e-06 -1.6648997e-08) triclinic box = (-3.0961725 -1.7875761 -2.4547244) to (3.0961725 1.7875761 2.4547244) with tilt (-1.4503579e-09 2.9315882e-06 -1.6648997e-08) triclinic box = (-3.0961725 -1.7875761 -2.4547244) to (3.0961725 1.7875761 2.4547244) with tilt (-1.4503579e-09 2.9323205e-06 -1.6648997e-08) triclinic box = (-3.0961725 -1.7875761 -2.4547244) to (3.0961725 1.7875761 2.4547244) with tilt (-1.4503579e-09 2.9323205e-06 -1.6653156e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090176 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223506 estimated relative force accuracy = 3.6810727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.041319962 -4.3280577 -3231.5928 -3231.576 -7022.3698 -0.00070936789 -0.029147188 -0.0034588489 -99.807383 -3189.3342 -3189.3175 -6930.5402 -0.00070009168 -0.028766038 -0.0034136184 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0969457 -1.7875761 -2.4547244) to (3.0969457 1.7875761 2.4547244) with tilt (-1.4503579e-09 2.9323205e-06 -1.6653156e-08) triclinic box = (-3.0969457 -1.7880226 -2.4547244) to (3.0969457 1.7880226 2.4547244) with tilt (-1.4503579e-09 2.9323205e-06 -1.6653156e-08) triclinic box = (-3.0969457 -1.7880226 -2.4553375) to (3.0969457 1.7880226 2.4553375) with tilt (-1.4503579e-09 2.9323205e-06 -1.6653156e-08) triclinic box = (-3.0969457 -1.7880226 -2.4553375) to (3.0969457 1.7880226 2.4553375) with tilt (-1.4507201e-09 2.9323205e-06 -1.6653156e-08) triclinic box = (-3.0969457 -1.7880226 -2.4553375) to (3.0969457 1.7880226 2.4553375) with tilt (-1.4507201e-09 2.9330529e-06 -1.6653156e-08) triclinic box = (-3.0969457 -1.7880226 -2.4553375) to (3.0969457 1.7880226 2.4553375) with tilt (-1.4507201e-09 2.9330529e-06 -1.6657315e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227787 estimated relative force accuracy = 3.6823616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.052416742 -4.328029 -4101.6284 -4101.6267 -8289.9745 -0.00094208353 -0.042368829 -0.00058814356 -99.80672 -4047.9925 -4047.9908 -8181.5687 -0.00092976416 -0.041814784 -0.00058045256 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.097719 -1.7880226 -2.4553375) to (3.097719 1.7880226 2.4553375) with tilt (-1.4507201e-09 2.9330529e-06 -1.6657315e-08) triclinic box = (-3.097719 -1.788469 -2.4553375) to (3.097719 1.788469 2.4553375) with tilt (-1.4507201e-09 2.9330529e-06 -1.6657315e-08) triclinic box = (-3.097719 -1.788469 -2.4559506) to (3.097719 1.788469 2.4559506) with tilt (-1.4507201e-09 2.9330529e-06 -1.6657315e-08) triclinic box = (-3.097719 -1.788469 -2.4559506) to (3.097719 1.788469 2.4559506) with tilt (-1.4510823e-09 2.9330529e-06 -1.6657315e-08) triclinic box = (-3.097719 -1.788469 -2.4559506) to (3.097719 1.788469 2.4559506) with tilt (-1.4510823e-09 2.9337852e-06 -1.6657315e-08) triclinic box = (-3.097719 -1.788469 -2.4559506) to (3.097719 1.788469 2.4559506) with tilt (-1.4510823e-09 2.9337852e-06 -1.6661474e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087824 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232074 estimated relative force accuracy = 3.6836527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.063515291 -4.3279993 -4967.9099 -4967.9252 -9554.1944 0.0024080915 -0.028687243 0.00443723 -99.806035 -4902.9458 -4902.9609 -9429.2568 0.0023766015 -0.028312107 0.0043792056 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0984923 -1.788469 -2.4559506) to (3.0984923 1.788469 2.4559506) with tilt (-1.4510823e-09 2.9337852e-06 -1.6661474e-08) triclinic box = (-3.0984923 -1.7889155 -2.4559506) to (3.0984923 1.7889155 2.4559506) with tilt (-1.4510823e-09 2.9337852e-06 -1.6661474e-08) triclinic box = (-3.0984923 -1.7889155 -2.4565636) to (3.0984923 1.7889155 2.4565636) with tilt (-1.4510823e-09 2.9337852e-06 -1.6661474e-08) triclinic box = (-3.0984923 -1.7889155 -2.4565636) to (3.0984923 1.7889155 2.4565636) with tilt (-1.4514445e-09 2.9337852e-06 -1.6661474e-08) triclinic box = (-3.0984923 -1.7889155 -2.4565636) to (3.0984923 1.7889155 2.4565636) with tilt (-1.4514445e-09 2.9345176e-06 -1.6661474e-08) triclinic box = (-3.0984923 -1.7889155 -2.4565636) to (3.0984923 1.7889155 2.4565636) with tilt (-1.4514445e-09 2.9345176e-06 -1.6665633e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086648 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236368 estimated relative force accuracy = 3.6849459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.074612776 -4.327966 -5829.4454 -5829.4859 -10814.748 0.00053559502 -0.044013276 -0.00044685502 -99.805267 -5753.2153 -5753.2552 -10673.326 0.00052859118 -0.043437726 -0.00044101161 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0992655 -1.7889155 -2.4565636) to (3.0992655 1.7889155 2.4565636) with tilt (-1.4514445e-09 2.9345176e-06 -1.6665633e-08) triclinic box = (-3.0992655 -1.7893619 -2.4565636) to (3.0992655 1.7893619 2.4565636) with tilt (-1.4514445e-09 2.9345176e-06 -1.6665633e-08) triclinic box = (-3.0992655 -1.7893619 -2.4571767) to (3.0992655 1.7893619 2.4571767) with tilt (-1.4514445e-09 2.9345176e-06 -1.6665633e-08) triclinic box = (-3.0992655 -1.7893619 -2.4571767) to (3.0992655 1.7893619 2.4571767) with tilt (-1.4518068e-09 2.9345176e-06 -1.6665633e-08) triclinic box = (-3.0992655 -1.7893619 -2.4571767) to (3.0992655 1.7893619 2.4571767) with tilt (-1.4518068e-09 2.9352499e-06 -1.6665633e-08) triclinic box = (-3.0992655 -1.7893619 -2.4571767) to (3.0992655 1.7893619 2.4571767) with tilt (-1.4518068e-09 2.9352499e-06 -1.6669792e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085472 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240669 estimated relative force accuracy = 3.6862411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.085710536 -4.3279231 -6686.0618 -6686.047 -12070.144 -0.00011987853 -0.0092342642 0.0015522539 -99.804278 -6598.6299 -6598.6153 -11912.306 -0.00011831091 -0.0091135102 0.0015319555 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1000388 -1.7893619 -2.4571767) to (3.1000388 1.7893619 2.4571767) with tilt (-1.4518068e-09 2.9352499e-06 -1.6669792e-08) triclinic box = (-3.1000388 -1.7898084 -2.4571767) to (3.1000388 1.7898084 2.4571767) with tilt (-1.4518068e-09 2.9352499e-06 -1.6669792e-08) triclinic box = (-3.1000388 -1.7898084 -2.4577898) to (3.1000388 1.7898084 2.4577898) with tilt (-1.4518068e-09 2.9352499e-06 -1.6669792e-08) triclinic box = (-3.1000388 -1.7898084 -2.4577898) to (3.1000388 1.7898084 2.4577898) with tilt (-1.452169e-09 2.9352499e-06 -1.6669792e-08) triclinic box = (-3.1000388 -1.7898084 -2.4577898) to (3.1000388 1.7898084 2.4577898) with tilt (-1.452169e-09 2.9359823e-06 -1.6669792e-08) triclinic box = (-3.1000388 -1.7898084 -2.4577898) to (3.1000388 1.7898084 2.4577898) with tilt (-1.452169e-09 2.9359823e-06 -1.6673952e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084296 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244977 estimated relative force accuracy = 3.6875385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.096805775 -4.3278785 -7539.121 -7539.1389 -13321.852 0.0011507208 -0.029432316 0.00096401409 -99.803249 -7440.5339 -7440.5515 -13147.645 0.0011356731 -0.029047437 0.00095140793 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1008121 -1.7898084 -2.4577898) to (3.1008121 1.7898084 2.4577898) with tilt (-1.452169e-09 2.9359823e-06 -1.6673952e-08) triclinic box = (-3.1008121 -1.7902548 -2.4577898) to (3.1008121 1.7902548 2.4577898) with tilt (-1.452169e-09 2.9359823e-06 -1.6673952e-08) triclinic box = (-3.1008121 -1.7902548 -2.4584029) to (3.1008121 1.7902548 2.4584029) with tilt (-1.452169e-09 2.9359823e-06 -1.6673952e-08) triclinic box = (-3.1008121 -1.7902548 -2.4584029) to (3.1008121 1.7902548 2.4584029) with tilt (-1.4525312e-09 2.9359823e-06 -1.6673952e-08) triclinic box = (-3.1008121 -1.7902548 -2.4584029) to (3.1008121 1.7902548 2.4584029) with tilt (-1.4525312e-09 2.9367146e-06 -1.6673952e-08) triclinic box = (-3.1008121 -1.7902548 -2.4584029) to (3.1008121 1.7902548 2.4584029) with tilt (-1.4525312e-09 2.9367146e-06 -1.6678111e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108312 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249292 estimated relative force accuracy = 3.6888379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.10790217 -4.327828 -8387.1451 -8387.1451 -14569.888 -0.0010870623 -0.023177632 -0.00027004148 -99.802086 -8277.4686 -8277.4686 -14379.361 -0.001072847 -0.022874544 -0.00026651022 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1015854 -1.7902548 -2.4584029) to (3.1015854 1.7902548 2.4584029) with tilt (-1.4525312e-09 2.9367146e-06 -1.6678111e-08) triclinic box = (-3.1015854 -1.7907013 -2.4584029) to (3.1015854 1.7907013 2.4584029) with tilt (-1.4525312e-09 2.9367146e-06 -1.6678111e-08) triclinic box = (-3.1015854 -1.7907013 -2.4590159) to (3.1015854 1.7907013 2.4590159) with tilt (-1.4525312e-09 2.9367146e-06 -1.6678111e-08) triclinic box = (-3.1015854 -1.7907013 -2.4590159) to (3.1015854 1.7907013 2.4590159) with tilt (-1.4528934e-09 2.9367146e-06 -1.6678111e-08) triclinic box = (-3.1015854 -1.7907013 -2.4590159) to (3.1015854 1.7907013 2.4590159) with tilt (-1.4528934e-09 2.937447e-06 -1.6678111e-08) triclinic box = (-3.1015854 -1.7907013 -2.4590159) to (3.1015854 1.7907013 2.4590159) with tilt (-1.4528934e-09 2.937447e-06 -1.668227e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081945 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253614 estimated relative force accuracy = 3.6901394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.11899878 -4.3277722 -9230.8666 -9230.847 -15813.603 -0.0032094792 -0.026485307 -0.0055190021 -99.800798 -9110.1571 -9110.1377 -15606.813 -0.0031675097 -0.026138966 -0.0054468316 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1023586 -1.7907013 -2.4590159) to (3.1023586 1.7907013 2.4590159) with tilt (-1.4528934e-09 2.937447e-06 -1.668227e-08) triclinic box = (-3.1023586 -1.7911477 -2.4590159) to (3.1023586 1.7911477 2.4590159) with tilt (-1.4528934e-09 2.937447e-06 -1.668227e-08) triclinic box = (-3.1023586 -1.7911477 -2.459629) to (3.1023586 1.7911477 2.459629) with tilt (-1.4528934e-09 2.937447e-06 -1.668227e-08) triclinic box = (-3.1023586 -1.7911477 -2.459629) to (3.1023586 1.7911477 2.459629) with tilt (-1.4532557e-09 2.937447e-06 -1.668227e-08) triclinic box = (-3.1023586 -1.7911477 -2.459629) to (3.1023586 1.7911477 2.459629) with tilt (-1.4532557e-09 2.9381793e-06 -1.668227e-08) triclinic box = (-3.1023586 -1.7911477 -2.459629) to (3.1023586 1.7911477 2.459629) with tilt (-1.4532557e-09 2.9381793e-06 -1.6686429e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080769 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257943 estimated relative force accuracy = 3.691443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.13009208 -4.3277108 -10070.094 -10070.107 -17053.125 -0.00085061284 -0.00036938458 -0.00045332189 -99.799383 -9938.4104 -9938.4227 -16830.126 -0.0008394896 -0.00036455423 -0.00044739392 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1031319 -1.7911477 -2.459629) to (3.1031319 1.7911477 2.459629) with tilt (-1.4532557e-09 2.9381793e-06 -1.6686429e-08) triclinic box = (-3.1031319 -1.7915942 -2.459629) to (3.1031319 1.7915942 2.459629) with tilt (-1.4532557e-09 2.9381793e-06 -1.6686429e-08) triclinic box = (-3.1031319 -1.7915942 -2.4602421) to (3.1031319 1.7915942 2.4602421) with tilt (-1.4532557e-09 2.9381793e-06 -1.6686429e-08) triclinic box = (-3.1031319 -1.7915942 -2.4602421) to (3.1031319 1.7915942 2.4602421) with tilt (-1.4536179e-09 2.9381793e-06 -1.6686429e-08) triclinic box = (-3.1031319 -1.7915942 -2.4602421) to (3.1031319 1.7915942 2.4602421) with tilt (-1.4536179e-09 2.9389117e-06 -1.6686429e-08) triclinic box = (-3.1031319 -1.7915942 -2.4602421) to (3.1031319 1.7915942 2.4602421) with tilt (-1.4536179e-09 2.9389117e-06 -1.6690588e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079594 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262278 estimated relative force accuracy = 3.6927487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.1411857 -4.3276438 -10905.084 -10905.09 -18288.381 -0.0014252799 -0.027518143 0.00056897849 -99.797838 -10762.481 -10762.487 -18049.228 -0.0014066419 -0.027158295 0.00056153811 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039052 -1.7915942 -2.4602421) to (3.1039052 1.7915942 2.4602421) with tilt (-1.4536179e-09 2.9389117e-06 -1.6690588e-08) triclinic box = (-3.1039052 -1.7920406 -2.4602421) to (3.1039052 1.7920406 2.4602421) with tilt (-1.4536179e-09 2.9389117e-06 -1.6690588e-08) triclinic box = (-3.1039052 -1.7920406 -2.4608551) to (3.1039052 1.7920406 2.4608551) with tilt (-1.4536179e-09 2.9389117e-06 -1.6690588e-08) triclinic box = (-3.1039052 -1.7920406 -2.4608551) to (3.1039052 1.7920406 2.4608551) with tilt (-1.4539801e-09 2.9389117e-06 -1.6690588e-08) triclinic box = (-3.1039052 -1.7920406 -2.4608551) to (3.1039052 1.7920406 2.4608551) with tilt (-1.4539801e-09 2.939644e-06 -1.6690588e-08) triclinic box = (-3.1039052 -1.7920406 -2.4608551) to (3.1039052 1.7920406 2.4608551) with tilt (-1.4539801e-09 2.939644e-06 -1.6694747e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078419 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266621 estimated relative force accuracy = 3.6940565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.15227967 -4.3275742 -11735.431 -11735.444 -19520.746 -0.0009360464 -0.017789843 -0.0017488891 -99.796233 -11581.97 -11581.983 -19265.478 -0.00092380598 -0.01755721 -0.0017260193 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1046784 -1.7920406 -2.4608551) to (3.1046784 1.7920406 2.4608551) with tilt (-1.4539801e-09 2.939644e-06 -1.6694747e-08) triclinic box = (-3.1046784 -1.7924871 -2.4608551) to (3.1046784 1.7924871 2.4608551) with tilt (-1.4539801e-09 2.939644e-06 -1.6694747e-08) triclinic box = (-3.1046784 -1.7924871 -2.4614682) to (3.1046784 1.7924871 2.4614682) with tilt (-1.4539801e-09 2.939644e-06 -1.6694747e-08) triclinic box = (-3.1046784 -1.7924871 -2.4614682) to (3.1046784 1.7924871 2.4614682) with tilt (-1.4543424e-09 2.939644e-06 -1.6694747e-08) triclinic box = (-3.1046784 -1.7924871 -2.4614682) to (3.1046784 1.7924871 2.4614682) with tilt (-1.4543424e-09 2.9403764e-06 -1.6694747e-08) triclinic box = (-3.1046784 -1.7924871 -2.4614682) to (3.1046784 1.7924871 2.4614682) with tilt (-1.4543424e-09 2.9403764e-06 -1.6698906e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077244 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227097 estimated relative force accuracy = 3.6953663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.16337231 -4.3274996 -12561.705 -12561.689 -20748.383 -5.3465117e-05 -0.0071999544 0.0025859095 -99.794513 -12397.439 -12397.423 -20477.062 -5.2765967e-05 -0.0071058025 0.0025520943 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1054517 -1.7924871 -2.4614682) to (3.1054517 1.7924871 2.4614682) with tilt (-1.4543424e-09 2.9403764e-06 -1.6698906e-08) triclinic box = (-3.1054517 -1.7929335 -2.4614682) to (3.1054517 1.7929335 2.4614682) with tilt (-1.4543424e-09 2.9403764e-06 -1.6698906e-08) triclinic box = (-3.1054517 -1.7929335 -2.4620813) to (3.1054517 1.7929335 2.4620813) with tilt (-1.4543424e-09 2.9403764e-06 -1.6698906e-08) triclinic box = (-3.1054517 -1.7929335 -2.4620813) to (3.1054517 1.7929335 2.4620813) with tilt (-1.4547046e-09 2.9403764e-06 -1.6698906e-08) triclinic box = (-3.1054517 -1.7929335 -2.4620813) to (3.1054517 1.7929335 2.4620813) with tilt (-1.4547046e-09 2.9411087e-06 -1.6698906e-08) triclinic box = (-3.1054517 -1.7929335 -2.4620813) to (3.1054517 1.7929335 2.4620813) with tilt (-1.4547046e-09 2.9411087e-06 -1.6703065e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076069 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275327 estimated relative force accuracy = 3.6966782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.17446435 -4.3274186 -13383.933 -13383.927 -21971.819 0.0066128075 -0.025873043 -0.0006290991 -99.792644 -13208.914 -13208.909 -21684.499 0.0065263336 -0.025534708 -0.00062087254 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.106225 -1.7929335 -2.4620813) to (3.106225 1.7929335 2.4620813) with tilt (-1.4547046e-09 2.9411087e-06 -1.6703065e-08) triclinic box = (-3.106225 -1.79338 -2.4620813) to (3.106225 1.79338 2.4620813) with tilt (-1.4547046e-09 2.9411087e-06 -1.6703065e-08) triclinic box = (-3.106225 -1.79338 -2.4626943) to (3.106225 1.79338 2.4626943) with tilt (-1.4547046e-09 2.9411087e-06 -1.6703065e-08) triclinic box = (-3.106225 -1.79338 -2.4626943) to (3.106225 1.79338 2.4626943) with tilt (-1.4550668e-09 2.9411087e-06 -1.6703065e-08) triclinic box = (-3.106225 -1.79338 -2.4626943) to (3.106225 1.79338 2.4626943) with tilt (-1.4550668e-09 2.9418411e-06 -1.6703065e-08) triclinic box = (-3.106225 -1.79338 -2.4626943) to (3.106225 1.79338 2.4626943) with tilt (-1.4550668e-09 2.9418411e-06 -1.6707225e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074895 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227969 estimated relative force accuracy = 3.6979922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.18555563 -4.3273314 -14201.581 -14201.556 -23191.998 0.0013497237 -0.038525647 0.0069363386 -99.790633 -14015.871 -14015.846 -22888.722 0.0013320738 -0.038021857 0.0068456339 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1069982 -1.79338 -2.4626943) to (3.1069982 1.79338 2.4626943) with tilt (-1.4550668e-09 2.9418411e-06 -1.6707225e-08) triclinic box = (-3.1069982 -1.7938264 -2.4626943) to (3.1069982 1.7938264 2.4626943) with tilt (-1.4550668e-09 2.9418411e-06 -1.6707225e-08) triclinic box = (-3.1069982 -1.7938264 -2.4633074) to (3.1069982 1.7938264 2.4633074) with tilt (-1.4550668e-09 2.9418411e-06 -1.6707225e-08) triclinic box = (-3.1069982 -1.7938264 -2.4633074) to (3.1069982 1.7938264 2.4633074) with tilt (-1.455429e-09 2.9418411e-06 -1.6707225e-08) triclinic box = (-3.1069982 -1.7938264 -2.4633074) to (3.1069982 1.7938264 2.4633074) with tilt (-1.455429e-09 2.9425734e-06 -1.6707225e-08) triclinic box = (-3.1069982 -1.7938264 -2.4633074) to (3.1069982 1.7938264 2.4633074) with tilt (-1.455429e-09 2.9425734e-06 -1.6711384e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107372 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228406 estimated relative force accuracy = 3.6993083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.19664907 -4.327244 -15015.179 -15015.207 -24408.053 0.0010369696 -0.020583005 0.0048847641 -99.788617 -14818.829 -14818.857 -24088.875 0.0010234095 -0.020313847 0.0048208874 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1077715 -1.7938264 -2.4633074) to (3.1077715 1.7938264 2.4633074) with tilt (-1.455429e-09 2.9425734e-06 -1.6711384e-08) triclinic box = (-3.1077715 -1.7942729 -2.4633074) to (3.1077715 1.7942729 2.4633074) with tilt (-1.455429e-09 2.9425734e-06 -1.6711384e-08) triclinic box = (-3.1077715 -1.7942729 -2.4639205) to (3.1077715 1.7942729 2.4639205) with tilt (-1.455429e-09 2.9425734e-06 -1.6711384e-08) triclinic box = (-3.1077715 -1.7942729 -2.4639205) to (3.1077715 1.7942729 2.4639205) with tilt (-1.4557913e-09 2.9425734e-06 -1.6711384e-08) triclinic box = (-3.1077715 -1.7942729 -2.4639205) to (3.1077715 1.7942729 2.4639205) with tilt (-1.4557913e-09 2.9433057e-06 -1.6711384e-08) triclinic box = (-3.1077715 -1.7942729 -2.4639205) to (3.1077715 1.7942729 2.4639205) with tilt (-1.4557913e-09 2.9433057e-06 -1.6715543e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072546 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012288438 estimated relative force accuracy = 3.7006265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.20773793 -4.3271471 -15824.485 -15824.515 -25619.388 0.0036760027 -0.036896673 0.0042580801 -99.786383 -15617.552 -15617.582 -25284.37 0.0036279326 -0.036414185 0.0042023983 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1085448 -1.7942729 -2.4639205) to (3.1085448 1.7942729 2.4639205) with tilt (-1.4557913e-09 2.9433057e-06 -1.6715543e-08) triclinic box = (-3.1085448 -1.7947193 -2.4639205) to (3.1085448 1.7947193 2.4639205) with tilt (-1.4557913e-09 2.9433057e-06 -1.6715543e-08) triclinic box = (-3.1085448 -1.7947193 -2.4645335) to (3.1085448 1.7947193 2.4645335) with tilt (-1.4557913e-09 2.9433057e-06 -1.6715543e-08) triclinic box = (-3.1085448 -1.7947193 -2.4645335) to (3.1085448 1.7947193 2.4645335) with tilt (-1.4561535e-09 2.9433057e-06 -1.6715543e-08) triclinic box = (-3.1085448 -1.7947193 -2.4645335) to (3.1085448 1.7947193 2.4645335) with tilt (-1.4561535e-09 2.9440381e-06 -1.6715543e-08) triclinic box = (-3.1085448 -1.7947193 -2.4645335) to (3.1085448 1.7947193 2.4645335) with tilt (-1.4561535e-09 2.9440381e-06 -1.6719702e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071372 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292822 estimated relative force accuracy = 3.7019467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 693 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0.21882761 -4.3270436 -16629.154 -16629.146 -26827.441 0.0040066012 -0.014777642 -0.0078365759 -99.783997 -16411.699 -16411.691 -26476.625 0.0039542079 -0.014584399 -0.0077340991 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 436.76090384829353752 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0930794 -1.7947193 -2.4645335) to (3.0930794 1.7947193 2.4645335) with tilt (-1.4561535e-09 2.9440381e-06 -1.6719702e-08) triclinic box = (-3.0930794 -1.7857903 -2.4645335) to (3.0930794 1.7857903 2.4645335) with tilt (-1.4561535e-09 2.9440381e-06 -1.6719702e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4561535e-09 2.9440381e-06 -1.6719702e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9440381e-06 -1.6719702e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6719702e-08) triclinic box = (-3.0930794 -1.7857903 -2.4522722) to (3.0930794 1.7857903 2.4522722) with tilt (-1.4489089e-09 2.9293911e-06 -1.6636519e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094884 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206455 estimated relative force accuracy = 3.6759376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 693 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 693 0 -4.3281191 291.78139 291.77394 -1911.1993 0.0012295533 -0.01754999 0.0039928968 -99.808797 287.96585 287.95849 -1886.207 0.0012134747 -0.017320493 0.0039406828 696 0 -4.3281194 313.57027 313.58489 -1739.1459 0.0019156706 -0.017758843 0.0015930679 -99.808805 309.4698 309.48422 -1716.4036 0.0018906199 -0.017526616 0.0015722358 Loop time of 0.0104581 on 1 procs for 3 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8087974156009 -99.8088049151176 -99.8088049151175 Force two-norm initial, final = 3.0527887 2.8025566 Force max component initial, final = 2.9841776 2.7158715 Final line search alpha, max atom move = 8.9894028e-09 2.4414062e-08 Iterations, force evaluations = 3 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 21.76 Bond | 6.849e-06 | 6.849e-06 | 6.849e-06 | 0.0 | 0.07 Kspace | 0.0028055 | 0.0028055 | 0.0028055 | 0.0 | 26.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024834 | 0.00024834 | 0.00024834 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.927e-06 | 2.927e-06 | 2.927e-06 | 0.0 | 0.03 Other | | 0.005119 | | | 48.95 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31094946 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206211 estimated relative force accuracy = 3.6758641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 696 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 696 0.0052755947 -4.3281194 313.57017 313.58479 -1741.256 0.0019156668 -0.017804813 0.0015952977 -99.808805 309.4697 309.48412 -1718.4861 0.0018906162 -0.017571984 0.0015744364 703 0.0037151885 -4.3281192 300.80709 300.79618 -1860.0055 0.0028663645 -0.04318433 0.0038585216 -99.8088 296.87351 296.86275 -1835.6827 0.0028288818 -0.04261962 0.0038080647 Loop time of 0.00214083 on 1 procs for 7 steps with 10 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8088049159798 -99.8088062334831 -99.8088001795368 Force two-norm initial, final = 0.25949496 0.2301549 Force max component initial, final = 0.1216581 0.085674283 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00086786 | 0.00086786 | 0.00086786 | 0.0 | 40.54 Bond | 2.775e-06 | 2.775e-06 | 2.775e-06 | 0.0 | 0.13 Kspace | 0.0011323 | 0.0011323 | 0.0011323 | 0.0 | 52.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010046 | 0.00010046 | 0.00010046 | 0.0 | 4.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.741e-05 | | | 1.75 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-3.0776391 -1.785805 -2.4521419) to (3.0776391 1.785805 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0776391 -1.7768759 -2.4521419) to (3.0776391 1.7768759 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0776391 -1.7768759 -2.4398812) to (3.0776391 1.7768759 2.4398812) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0776391 -1.7768759 -2.4398812) to (3.0776391 1.7768759 2.4398812) with tilt (5.1800111e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0776391 -1.7768759 -2.4398812) to (3.0776391 1.7768759 2.4398812) with tilt (5.1800111e-10 2.9046972e-06 -1.666609e-08) triclinic box = (-3.0776391 -1.7768759 -2.4398812) to (3.0776391 1.7768759 2.4398812) with tilt (5.1800111e-10 2.9046972e-06 -1.658276e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111852 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012122633 estimated relative force accuracy = 3.650695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.22547902 -4.3271197 19063.366 19063.369 24743.68 0.0001998137 -0.033649324 0.0026738283 -99.785752 18814.079 18814.082 24420.113 0.00019720079 -0.033209301 0.0026388634 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784124 -1.7768759 -2.4398812) to (3.0784124 1.7768759 2.4398812) with tilt (5.1800111e-10 2.9046972e-06 -1.658276e-08) triclinic box = (-3.0784124 -1.7773224 -2.4398812) to (3.0784124 1.7773224 2.4398812) with tilt (5.1800111e-10 2.9046972e-06 -1.658276e-08) triclinic box = (-3.0784124 -1.7773224 -2.4404942) to (3.0784124 1.7773224 2.4404942) with tilt (5.1800111e-10 2.9046972e-06 -1.658276e-08) triclinic box = (-3.0784124 -1.7773224 -2.4404942) to (3.0784124 1.7773224 2.4404942) with tilt (5.1813126e-10 2.9046972e-06 -1.658276e-08) triclinic box = (-3.0784124 -1.7773224 -2.4404942) to (3.0784124 1.7773224 2.4404942) with tilt (5.1813126e-10 2.905427e-06 -1.658276e-08) triclinic box = (-3.0784124 -1.7773224 -2.4404942) to (3.0784124 1.7773224 2.4404942) with tilt (5.1813126e-10 2.905427e-06 -1.6586926e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117339 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012126746 estimated relative force accuracy = 3.6519335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.21436601 -4.3271984 18088.261 18088.277 23373.98 6.5799502e-05 -0.037198691 -0.0015610181 -99.787567 17851.726 17851.741 23068.325 6.4939059e-05 -0.036712254 -0.0015406051 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0791857 -1.7773224 -2.4404942) to (3.0791857 1.7773224 2.4404942) with tilt (5.1813126e-10 2.905427e-06 -1.6586926e-08) triclinic box = (-3.0791857 -1.7777688 -2.4404942) to (3.0791857 1.7777688 2.4404942) with tilt (5.1813126e-10 2.905427e-06 -1.6586926e-08) triclinic box = (-3.0791857 -1.7777688 -2.4411073) to (3.0791857 1.7777688 2.4411073) with tilt (5.1813126e-10 2.905427e-06 -1.6586926e-08) triclinic box = (-3.0791857 -1.7777688 -2.4411073) to (3.0791857 1.7777688 2.4411073) with tilt (5.1826141e-10 2.905427e-06 -1.6586926e-08) triclinic box = (-3.0791857 -1.7777688 -2.4411073) to (3.0791857 1.7777688 2.4411073) with tilt (5.1826141e-10 2.9061569e-06 -1.6586926e-08) triclinic box = (-3.0791857 -1.7777688 -2.4411073) to (3.0791857 1.7777688 2.4411073) with tilt (5.1826141e-10 2.9061569e-06 -1.6591093e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116159 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130865 estimated relative force accuracy = 3.653174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.20325307 -4.3272984 17107.616 17107.641 22005.9 -0.0026898198 -0.017032807 0.004243416 -99.789873 16883.904 16883.929 21718.134 -0.0026546458 -0.016810074 0.004187926 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.079959 -1.7777688 -2.4411073) to (3.079959 1.7777688 2.4411073) with tilt (5.1826141e-10 2.9061569e-06 -1.6591093e-08) triclinic box = (-3.079959 -1.7782153 -2.4411073) to (3.079959 1.7782153 2.4411073) with tilt (5.1826141e-10 2.9061569e-06 -1.6591093e-08) triclinic box = (-3.079959 -1.7782153 -2.4417203) to (3.079959 1.7782153 2.4417203) with tilt (5.1826141e-10 2.9061569e-06 -1.6591093e-08) triclinic box = (-3.079959 -1.7782153 -2.4417203) to (3.079959 1.7782153 2.4417203) with tilt (5.1839156e-10 2.9061569e-06 -1.6591093e-08) triclinic box = (-3.079959 -1.7782153 -2.4417203) to (3.079959 1.7782153 2.4417203) with tilt (5.1839156e-10 2.9068867e-06 -1.6591093e-08) triclinic box = (-3.079959 -1.7782153 -2.4417203) to (3.079959 1.7782153 2.4417203) with tilt (5.1839156e-10 2.9068867e-06 -1.6595259e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111498 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134992 estimated relative force accuracy = 3.6544167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.19214083 -4.3273905 16132.52 16132.526 20642.048 -0.001485449 -0.027274707 0.0040704857 -99.791996 15921.56 15921.566 20372.117 -0.0014660241 -0.026918043 0.004017257 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807323 -1.7782153 -2.4417203) to (3.0807323 1.7782153 2.4417203) with tilt (5.1839156e-10 2.9068867e-06 -1.6595259e-08) triclinic box = (-3.0807323 -1.7786617 -2.4417203) to (3.0807323 1.7786617 2.4417203) with tilt (5.1839156e-10 2.9068867e-06 -1.6595259e-08) triclinic box = (-3.0807323 -1.7786617 -2.4423333) to (3.0807323 1.7786617 2.4423333) with tilt (5.1839156e-10 2.9068867e-06 -1.6595259e-08) triclinic box = (-3.0807323 -1.7786617 -2.4423333) to (3.0807323 1.7786617 2.4423333) with tilt (5.1852171e-10 2.9068867e-06 -1.6595259e-08) triclinic box = (-3.0807323 -1.7786617 -2.4423333) to (3.0807323 1.7786617 2.4423333) with tilt (5.1852171e-10 2.9076165e-06 -1.6595259e-08) triclinic box = (-3.0807323 -1.7786617 -2.4423333) to (3.0807323 1.7786617 2.4423333) with tilt (5.1852171e-10 2.9076165e-06 -1.6599426e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.311138 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012139125 estimated relative force accuracy = 3.6556615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.18103074 -4.3274736 15162.953 15162.896 19283.566 -0.00044475122 -0.01056017 -0.0053964251 -99.793913 14964.671 14964.615 19031.4 -0.00043893533 -0.010422077 -0.0053258575 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815055 -1.7786617 -2.4423333) to (3.0815055 1.7786617 2.4423333) with tilt (5.1852171e-10 2.9076165e-06 -1.6599426e-08) triclinic box = (-3.0815055 -1.7791082 -2.4423333) to (3.0815055 1.7791082 2.4423333) with tilt (5.1852171e-10 2.9076165e-06 -1.6599426e-08) triclinic box = (-3.0815055 -1.7791082 -2.4429464) to (3.0815055 1.7791082 2.4429464) with tilt (5.1852171e-10 2.9076165e-06 -1.6599426e-08) triclinic box = (-3.0815055 -1.7791082 -2.4429464) to (3.0815055 1.7791082 2.4429464) with tilt (5.1865186e-10 2.9076165e-06 -1.6599426e-08) triclinic box = (-3.0815055 -1.7791082 -2.4429464) to (3.0815055 1.7791082 2.4429464) with tilt (5.1865186e-10 2.9083463e-06 -1.6599426e-08) triclinic box = (-3.0815055 -1.7791082 -2.4429464) to (3.0815055 1.7791082 2.4429464) with tilt (5.1865186e-10 2.9083463e-06 -1.6603592e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111262 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143266 estimated relative force accuracy = 3.6569084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.16991927 -4.3275536 14197.844 14197.785 17929.566 0.0012655018 -0.030061916 -0.00077432643 -99.795757 14012.183 14012.124 17695.106 0.0012489532 -0.029668805 -0.00076420077 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0822788 -1.7791082 -2.4429464) to (3.0822788 1.7791082 2.4429464) with tilt (5.1865186e-10 2.9083463e-06 -1.6603592e-08) triclinic box = (-3.0822788 -1.7795546 -2.4429464) to (3.0822788 1.7795546 2.4429464) with tilt (5.1865186e-10 2.9083463e-06 -1.6603592e-08) triclinic box = (-3.0822788 -1.7795546 -2.4435594) to (3.0822788 1.7795546 2.4435594) with tilt (5.1865186e-10 2.9083463e-06 -1.6603592e-08) triclinic box = (-3.0822788 -1.7795546 -2.4435594) to (3.0822788 1.7795546 2.4435594) with tilt (5.1878201e-10 2.9083463e-06 -1.6603592e-08) triclinic box = (-3.0822788 -1.7795546 -2.4435594) to (3.0822788 1.7795546 2.4435594) with tilt (5.1878201e-10 2.9090762e-06 -1.6603592e-08) triclinic box = (-3.0822788 -1.7795546 -2.4435594) to (3.0822788 1.7795546 2.4435594) with tilt (5.1878201e-10 2.9090762e-06 -1.6607759e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111441 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147413 estimated relative force accuracy = 3.6581574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.15880927 -4.3276323 13237.161 13237.113 16579.149 0.003924022 -0.018132242 -0.016445354 -99.797573 13064.062 13064.014 16362.348 0.0038727087 -0.017895131 -0.016230303 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0830521 -1.7795546 -2.4435594) to (3.0830521 1.7795546 2.4435594) with tilt (5.1878201e-10 2.9090762e-06 -1.6607759e-08) triclinic box = (-3.0830521 -1.7800011 -2.4435594) to (3.0830521 1.7800011 2.4435594) with tilt (5.1878201e-10 2.9090762e-06 -1.6607759e-08) triclinic box = (-3.0830521 -1.7800011 -2.4441724) to (3.0830521 1.7800011 2.4441724) with tilt (5.1878201e-10 2.9090762e-06 -1.6607759e-08) triclinic box = (-3.0830521 -1.7800011 -2.4441724) to (3.0830521 1.7800011 2.4441724) with tilt (5.1891217e-10 2.9090762e-06 -1.6607759e-08) triclinic box = (-3.0830521 -1.7800011 -2.4441724) to (3.0830521 1.7800011 2.4441724) with tilt (5.1891217e-10 2.909806e-06 -1.6607759e-08) triclinic box = (-3.0830521 -1.7800011 -2.4441724) to (3.0830521 1.7800011 2.4441724) with tilt (5.1891217e-10 2.909806e-06 -1.6611925e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110262 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151568 estimated relative force accuracy = 3.6594085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.14770024 -4.3277001 12282.077 12282.065 15233.631 0.0017411774 -0.011602301 0.0050737465 -99.799136 12121.467 12121.456 15034.425 0.0017184084 -0.011450581 0.0050073985 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838254 -1.7800011 -2.4441724) to (3.0838254 1.7800011 2.4441724) with tilt (5.1891217e-10 2.909806e-06 -1.6611925e-08) triclinic box = (-3.0838254 -1.7804475 -2.4441724) to (3.0838254 1.7804475 2.4441724) with tilt (5.1891217e-10 2.909806e-06 -1.6611925e-08) triclinic box = (-3.0838254 -1.7804475 -2.4447855) to (3.0838254 1.7804475 2.4447855) with tilt (5.1891217e-10 2.909806e-06 -1.6611925e-08) triclinic box = (-3.0838254 -1.7804475 -2.4447855) to (3.0838254 1.7804475 2.4447855) with tilt (5.1904232e-10 2.909806e-06 -1.6611925e-08) triclinic box = (-3.0838254 -1.7804475 -2.4447855) to (3.0838254 1.7804475 2.4447855) with tilt (5.1904232e-10 2.9105358e-06 -1.6611925e-08) triclinic box = (-3.0838254 -1.7804475 -2.4447855) to (3.0838254 1.7804475 2.4447855) with tilt (5.1904232e-10 2.9105358e-06 -1.6616092e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109083 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155729 estimated relative force accuracy = 3.6606618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.13659115 -4.3277628 11332.269 11332.27 13892.766 -0.0038087988 -0.0014665272 0.0001018911 -99.800582 11184.08 11184.081 13711.094 -0.0037589921 -0.0014473498 0.00010055869 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0845986 -1.7804475 -2.4447855) to (3.0845986 1.7804475 2.4447855) with tilt (5.1904232e-10 2.9105358e-06 -1.6616092e-08) triclinic box = (-3.0845986 -1.780894 -2.4447855) to (3.0845986 1.780894 2.4447855) with tilt (5.1904232e-10 2.9105358e-06 -1.6616092e-08) triclinic box = (-3.0845986 -1.780894 -2.4453985) to (3.0845986 1.780894 2.4453985) with tilt (5.1904232e-10 2.9105358e-06 -1.6616092e-08) triclinic box = (-3.0845986 -1.780894 -2.4453985) to (3.0845986 1.780894 2.4453985) with tilt (5.1917247e-10 2.9105358e-06 -1.6616092e-08) triclinic box = (-3.0845986 -1.780894 -2.4453985) to (3.0845986 1.780894 2.4453985) with tilt (5.1917247e-10 2.9112656e-06 -1.6616092e-08) triclinic box = (-3.0845986 -1.780894 -2.4453985) to (3.0845986 1.780894 2.4453985) with tilt (5.1917247e-10 2.9112656e-06 -1.6620258e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107904 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159898 estimated relative force accuracy = 3.6619171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.12548408 -4.3278242 10386.056 10386.036 12556.611 -0.0050873788 -0.031873668 0.001338934 -99.801997 10250.24 10250.221 12392.411 -0.0050208525 -0.031456865 0.0013214252 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0853719 -1.780894 -2.4453985) to (3.0853719 1.780894 2.4453985) with tilt (5.1917247e-10 2.9112656e-06 -1.6620258e-08) triclinic box = (-3.0853719 -1.7813404 -2.4453985) to (3.0853719 1.7813404 2.4453985) with tilt (5.1917247e-10 2.9112656e-06 -1.6620258e-08) triclinic box = (-3.0853719 -1.7813404 -2.4460115) to (3.0853719 1.7813404 2.4460115) with tilt (5.1917247e-10 2.9112656e-06 -1.6620258e-08) triclinic box = (-3.0853719 -1.7813404 -2.4460115) to (3.0853719 1.7813404 2.4460115) with tilt (5.1930262e-10 2.9112656e-06 -1.6620258e-08) triclinic box = (-3.0853719 -1.7813404 -2.4460115) to (3.0853719 1.7813404 2.4460115) with tilt (5.1930262e-10 2.9119955e-06 -1.6620258e-08) triclinic box = (-3.0853719 -1.7813404 -2.4460115) to (3.0853719 1.7813404 2.4460115) with tilt (5.1930262e-10 2.9119955e-06 -1.6624425e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106725 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164073 estimated relative force accuracy = 3.6631745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.11437454 -4.3278774 9445.3229 9445.3462 11223.444 0.00045351273 -0.038474838 -0.0045399091 -99.803225 9321.8089 9321.832 11076.678 0.00044758227 -0.037971712 -0.0044805419 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0861452 -1.7813404 -2.4460115) to (3.0861452 1.7813404 2.4460115) with tilt (5.1930262e-10 2.9119955e-06 -1.6624425e-08) triclinic box = (-3.0861452 -1.7817869 -2.4460115) to (3.0861452 1.7817869 2.4460115) with tilt (5.1930262e-10 2.9119955e-06 -1.6624425e-08) triclinic box = (-3.0861452 -1.7817869 -2.4466246) to (3.0861452 1.7817869 2.4466246) with tilt (5.1930262e-10 2.9119955e-06 -1.6624425e-08) triclinic box = (-3.0861452 -1.7817869 -2.4466246) to (3.0861452 1.7817869 2.4466246) with tilt (5.1943277e-10 2.9119955e-06 -1.6624425e-08) triclinic box = (-3.0861452 -1.7817869 -2.4466246) to (3.0861452 1.7817869 2.4466246) with tilt (5.1943277e-10 2.9127253e-06 -1.6624425e-08) triclinic box = (-3.0861452 -1.7817869 -2.4466246) to (3.0861452 1.7817869 2.4466246) with tilt (5.1943277e-10 2.9127253e-06 -1.6628591e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105547 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012168256 estimated relative force accuracy = 3.664434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.10326915 -4.3279244 8510.1348 8510.1004 9896.1415 0.00083561352 -0.041592441 0.0036817201 -99.804308 8398.85 8398.8161 9766.7323 0.00082468642 -0.041048548 0.0036335752 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869185 -1.7817869 -2.4466246) to (3.0869185 1.7817869 2.4466246) with tilt (5.1943277e-10 2.9127253e-06 -1.6628591e-08) triclinic box = (-3.0869185 -1.7822333 -2.4466246) to (3.0869185 1.7822333 2.4466246) with tilt (5.1943277e-10 2.9127253e-06 -1.6628591e-08) triclinic box = (-3.0869185 -1.7822333 -2.4472376) to (3.0869185 1.7822333 2.4472376) with tilt (5.1943277e-10 2.9127253e-06 -1.6628591e-08) triclinic box = (-3.0869185 -1.7822333 -2.4472376) to (3.0869185 1.7822333 2.4472376) with tilt (5.1956292e-10 2.9127253e-06 -1.6628591e-08) triclinic box = (-3.0869185 -1.7822333 -2.4472376) to (3.0869185 1.7822333 2.4472376) with tilt (5.1956292e-10 2.9134551e-06 -1.6628591e-08) triclinic box = (-3.0869185 -1.7822333 -2.4472376) to (3.0869185 1.7822333 2.4472376) with tilt (5.1956292e-10 2.9134551e-06 -1.6632758e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104368 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172445 estimated relative force accuracy = 3.6656956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.092162481 -4.3279659 7578.8509 7578.8679 8573.4672 -0.004536367 -0.032611591 -0.0010894852 -99.805264 7479.7443 7479.761 8461.3543 -0.0044770461 -0.032185138 -0.0010752383 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0876917 -1.7822333 -2.4472376) to (3.0876917 1.7822333 2.4472376) with tilt (5.1956292e-10 2.9134551e-06 -1.6632758e-08) triclinic box = (-3.0876917 -1.7826798 -2.4472376) to (3.0876917 1.7826798 2.4472376) with tilt (5.1956292e-10 2.9134551e-06 -1.6632758e-08) triclinic box = (-3.0876917 -1.7826798 -2.4478506) to (3.0876917 1.7826798 2.4478506) with tilt (5.1956292e-10 2.9134551e-06 -1.6632758e-08) triclinic box = (-3.0876917 -1.7826798 -2.4478506) to (3.0876917 1.7826798 2.4478506) with tilt (5.1969307e-10 2.9134551e-06 -1.6632758e-08) triclinic box = (-3.0876917 -1.7826798 -2.4478506) to (3.0876917 1.7826798 2.4478506) with tilt (5.1969307e-10 2.9141849e-06 -1.6632758e-08) triclinic box = (-3.0876917 -1.7826798 -2.4478506) to (3.0876917 1.7826798 2.4478506) with tilt (5.1969307e-10 2.9141849e-06 -1.6636924e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110319 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176641 estimated relative force accuracy = 3.6669594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.081055791 -4.3280053 6652.312 6652.2708 7253.4456 0.00044682595 -0.025319413 0.0017593079 -99.806173 6565.3215 6565.2808 7158.5943 0.00044098293 -0.024988318 0.0017363019 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.088465 -1.7826798 -2.4478506) to (3.088465 1.7826798 2.4478506) with tilt (5.1969307e-10 2.9141849e-06 -1.6636924e-08) triclinic box = (-3.088465 -1.7831262 -2.4478506) to (3.088465 1.7831262 2.4478506) with tilt (5.1969307e-10 2.9141849e-06 -1.6636924e-08) triclinic box = (-3.088465 -1.7831262 -2.4484637) to (3.088465 1.7831262 2.4484637) with tilt (5.1969307e-10 2.9141849e-06 -1.6636924e-08) triclinic box = (-3.088465 -1.7831262 -2.4484637) to (3.088465 1.7831262 2.4484637) with tilt (5.1982322e-10 2.9141849e-06 -1.6636924e-08) triclinic box = (-3.088465 -1.7831262 -2.4484637) to (3.088465 1.7831262 2.4484637) with tilt (5.1982322e-10 2.9149148e-06 -1.6636924e-08) triclinic box = (-3.088465 -1.7831262 -2.4484637) to (3.088465 1.7831262 2.4484637) with tilt (5.1982322e-10 2.9149148e-06 -1.6641091e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102012 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180845 estimated relative force accuracy = 3.6682252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.069951461 -4.3280398 5730.7934 5730.8137 5938.5176 0.0010957083 -0.016071896 0.0020763393 -99.806969 5655.8534 5655.8734 5860.8612 0.00108138 -0.015861728 0.0020491876 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0892383 -1.7831262 -2.4484637) to (3.0892383 1.7831262 2.4484637) with tilt (5.1982322e-10 2.9149148e-06 -1.6641091e-08) triclinic box = (-3.0892383 -1.7835727 -2.4484637) to (3.0892383 1.7835727 2.4484637) with tilt (5.1982322e-10 2.9149148e-06 -1.6641091e-08) triclinic box = (-3.0892383 -1.7835727 -2.4490767) to (3.0892383 1.7835727 2.4490767) with tilt (5.1982322e-10 2.9149148e-06 -1.6641091e-08) triclinic box = (-3.0892383 -1.7835727 -2.4490767) to (3.0892383 1.7835727 2.4490767) with tilt (5.1995337e-10 2.9149148e-06 -1.6641091e-08) triclinic box = (-3.0892383 -1.7835727 -2.4490767) to (3.0892383 1.7835727 2.4490767) with tilt (5.1995337e-10 2.9156446e-06 -1.6641091e-08) triclinic box = (-3.0892383 -1.7835727 -2.4490767) to (3.0892383 1.7835727 2.4490767) with tilt (5.1995337e-10 2.9156446e-06 -1.6645257e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100834 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185055 estimated relative force accuracy = 3.6694931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.058846733 -4.3280598 4814.6897 4814.6596 4629.0994 0.0015696099 -0.032566412 -0.0029447244 -99.80743 4751.7293 4751.6995 4568.5659 0.0015490845 -0.03214055 -0.002906217 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900116 -1.7835727 -2.4490767) to (3.0900116 1.7835727 2.4490767) with tilt (5.1995337e-10 2.9156446e-06 -1.6645257e-08) triclinic box = (-3.0900116 -1.7840191 -2.4490767) to (3.0900116 1.7840191 2.4490767) with tilt (5.1995337e-10 2.9156446e-06 -1.6645257e-08) triclinic box = (-3.0900116 -1.7840191 -2.4496898) to (3.0900116 1.7840191 2.4496898) with tilt (5.1995337e-10 2.9156446e-06 -1.6645257e-08) triclinic box = (-3.0900116 -1.7840191 -2.4496898) to (3.0900116 1.7840191 2.4496898) with tilt (5.2008352e-10 2.9156446e-06 -1.6645257e-08) triclinic box = (-3.0900116 -1.7840191 -2.4496898) to (3.0900116 1.7840191 2.4496898) with tilt (5.2008352e-10 2.9163744e-06 -1.6645257e-08) triclinic box = (-3.0900116 -1.7840191 -2.4496898) to (3.0900116 1.7840191 2.4496898) with tilt (5.2008352e-10 2.9163744e-06 -1.6649424e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099656 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189272 estimated relative force accuracy = 3.6707631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.047742473 -4.3280846 3902.0993 3902.1058 3322.5178 -0.0014236002 -0.029231279 0.0035956363 -99.808004 3851.0726 3851.079 3279.0702 -0.0014049842 -0.028849029 0.0035486171 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0907848 -1.7840191 -2.4496898) to (3.0907848 1.7840191 2.4496898) with tilt (5.2008352e-10 2.9163744e-06 -1.6649424e-08) triclinic box = (-3.0907848 -1.7844656 -2.4496898) to (3.0907848 1.7844656 2.4496898) with tilt (5.2008352e-10 2.9163744e-06 -1.6649424e-08) triclinic box = (-3.0907848 -1.7844656 -2.4503028) to (3.0907848 1.7844656 2.4503028) with tilt (5.2008352e-10 2.9163744e-06 -1.6649424e-08) triclinic box = (-3.0907848 -1.7844656 -2.4503028) to (3.0907848 1.7844656 2.4503028) with tilt (5.2021368e-10 2.9163744e-06 -1.6649424e-08) triclinic box = (-3.0907848 -1.7844656 -2.4503028) to (3.0907848 1.7844656 2.4503028) with tilt (5.2021368e-10 2.9171042e-06 -1.6649424e-08) triclinic box = (-3.0907848 -1.7844656 -2.4503028) to (3.0907848 1.7844656 2.4503028) with tilt (5.2021368e-10 2.9171042e-06 -1.665359e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098478 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193496 estimated relative force accuracy = 3.6720352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.036638213 -4.3281037 2994.6677 2994.6637 2020.0005 0.0029713797 -0.019067406 0.0044235432 -99.808443 2955.5073 2955.5033 1993.5855 0.0029325238 -0.018818067 0.0043656977 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0915581 -1.7844656 -2.4503028) to (3.0915581 1.7844656 2.4503028) with tilt (5.2021368e-10 2.9171042e-06 -1.665359e-08) triclinic box = (-3.0915581 -1.784912 -2.4503028) to (3.0915581 1.784912 2.4503028) with tilt (5.2021368e-10 2.9171042e-06 -1.665359e-08) triclinic box = (-3.0915581 -1.784912 -2.4509158) to (3.0915581 1.784912 2.4509158) with tilt (5.2021368e-10 2.9171042e-06 -1.665359e-08) triclinic box = (-3.0915581 -1.784912 -2.4509158) to (3.0915581 1.784912 2.4509158) with tilt (5.2034383e-10 2.9171042e-06 -1.665359e-08) triclinic box = (-3.0915581 -1.784912 -2.4509158) to (3.0915581 1.784912 2.4509158) with tilt (5.2034383e-10 2.917834e-06 -1.665359e-08) triclinic box = (-3.0915581 -1.784912 -2.4509158) to (3.0915581 1.784912 2.4509158) with tilt (5.2034383e-10 2.917834e-06 -1.6657757e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097301 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197728 estimated relative force accuracy = 3.6733094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.025536097 -4.3281079 2092.7275 2092.7311 723.16452 -0.0007173715 -0.031264504 0.0015205975 -99.80854 2065.3614 2065.365 713.70789 -0.00070799063 -0.030855666 0.001500713 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0923314 -1.784912 -2.4509158) to (3.0923314 1.784912 2.4509158) with tilt (5.2034383e-10 2.917834e-06 -1.6657757e-08) triclinic box = (-3.0923314 -1.7853585 -2.4509158) to (3.0923314 1.7853585 2.4509158) with tilt (5.2034383e-10 2.917834e-06 -1.6657757e-08) triclinic box = (-3.0923314 -1.7853585 -2.4515289) to (3.0923314 1.7853585 2.4515289) with tilt (5.2034383e-10 2.917834e-06 -1.6657757e-08) triclinic box = (-3.0923314 -1.7853585 -2.4515289) to (3.0923314 1.7853585 2.4515289) with tilt (5.2047398e-10 2.917834e-06 -1.6657757e-08) triclinic box = (-3.0923314 -1.7853585 -2.4515289) to (3.0923314 1.7853585 2.4515289) with tilt (5.2047398e-10 2.9185639e-06 -1.6657757e-08) triclinic box = (-3.0923314 -1.7853585 -2.4515289) to (3.0923314 1.7853585 2.4515289) with tilt (5.2047398e-10 2.9185639e-06 -1.6661924e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096123 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201966 estimated relative force accuracy = 3.6745857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.014434278 -4.3281178 1193.8177 1193.7912 -569.8559 -0.0012818781 -0.031982384 -0.00076601732 -99.808768 1178.2065 1178.1803 -562.40404 -0.0012651154 -0.031564158 -0.00075600032 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931047 -1.7853585 -2.4515289) to (3.0931047 1.7853585 2.4515289) with tilt (5.2047398e-10 2.9185639e-06 -1.6661924e-08) triclinic box = (-3.0931047 -1.785805 -2.4515289) to (3.0931047 1.785805 2.4515289) with tilt (5.2047398e-10 2.9185639e-06 -1.6661924e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2047398e-10 2.9185639e-06 -1.6661924e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2060413e-10 2.9185639e-06 -1.6661924e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.6661924e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094946 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206211 estimated relative force accuracy = 3.6758641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.0037151885 -4.3281192 300.80709 300.79618 -1860.0055 0.002866365 -0.043184325 0.0038585223 -99.8088 296.87351 296.86275 -1835.6827 0.0028288823 -0.042619615 0.0038080654 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0938779 -1.785805 -2.4521419) to (3.0938779 1.785805 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0938779 -1.7862514 -2.4521419) to (3.0938779 1.7862514 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0938779 -1.7862514 -2.4527549) to (3.0938779 1.7862514 2.4527549) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0938779 -1.7862514 -2.4527549) to (3.0938779 1.7862514 2.4527549) with tilt (5.2073428e-10 2.9192937e-06 -1.666609e-08) triclinic box = (-3.0938779 -1.7862514 -2.4527549) to (3.0938779 1.7862514 2.4527549) with tilt (5.2073428e-10 2.9200235e-06 -1.666609e-08) triclinic box = (-3.0938779 -1.7862514 -2.4527549) to (3.0938779 1.7862514 2.4527549) with tilt (5.2073428e-10 2.9200235e-06 -1.6670257e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093769 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210463 estimated relative force accuracy = 3.6771446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.0077697183 -4.3281118 -587.73266 -587.73972 -3144.4085 0.00076469827 -0.036089469 0.0066677142 -99.80863 -580.04704 -580.054 -3103.2899 0.00075469852 -0.035617537 0.0065805223 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0946512 -1.7862514 -2.4527549) to (3.0946512 1.7862514 2.4527549) with tilt (5.2073428e-10 2.9200235e-06 -1.6670257e-08) triclinic box = (-3.0946512 -1.7866979 -2.4527549) to (3.0946512 1.7866979 2.4527549) with tilt (5.2073428e-10 2.9200235e-06 -1.6670257e-08) triclinic box = (-3.0946512 -1.7866979 -2.453368) to (3.0946512 1.7866979 2.453368) with tilt (5.2073428e-10 2.9200235e-06 -1.6670257e-08) triclinic box = (-3.0946512 -1.7866979 -2.453368) to (3.0946512 1.7866979 2.453368) with tilt (5.2086443e-10 2.9200235e-06 -1.6670257e-08) triclinic box = (-3.0946512 -1.7866979 -2.453368) to (3.0946512 1.7866979 2.453368) with tilt (5.2086443e-10 2.9207533e-06 -1.6670257e-08) triclinic box = (-3.0946512 -1.7866979 -2.453368) to (3.0946512 1.7866979 2.453368) with tilt (5.2086443e-10 2.9207533e-06 -1.6674423e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092592 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214722 estimated relative force accuracy = 3.6784272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.018868633 -4.3281027 -1472.1593 -1472.1594 -4424.9828 -0.0019426747 -0.018613751 -0.0017643078 -99.808421 -1452.9083 -1452.9083 -4367.1185 -0.0019172709 -0.018370344 -0.0017412364 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0954245 -1.7866979 -2.453368) to (3.0954245 1.7866979 2.453368) with tilt (5.2086443e-10 2.9207533e-06 -1.6674423e-08) triclinic box = (-3.0954245 -1.7871443 -2.453368) to (3.0954245 1.7871443 2.453368) with tilt (5.2086443e-10 2.9207533e-06 -1.6674423e-08) triclinic box = (-3.0954245 -1.7871443 -2.453981) to (3.0954245 1.7871443 2.453981) with tilt (5.2086443e-10 2.9207533e-06 -1.6674423e-08) triclinic box = (-3.0954245 -1.7871443 -2.453981) to (3.0954245 1.7871443 2.453981) with tilt (5.2099458e-10 2.9207533e-06 -1.6674423e-08) triclinic box = (-3.0954245 -1.7871443 -2.453981) to (3.0954245 1.7871443 2.453981) with tilt (5.2099458e-10 2.9214832e-06 -1.6674423e-08) triclinic box = (-3.0954245 -1.7871443 -2.453981) to (3.0954245 1.7871443 2.453981) with tilt (5.2099458e-10 2.9214832e-06 -1.667859e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091416 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218988 estimated relative force accuracy = 3.6797119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.029969245 -4.3280874 -2351.7286 -2351.712 -5701.6688 -0.00044905551 -0.034104135 -0.00043998571 -99.808067 -2320.9757 -2320.9593 -5627.1096 -0.00044318333 -0.033658164 -0.00043423214 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0961978 -1.7871443 -2.453981) to (3.0961978 1.7871443 2.453981) with tilt (5.2099458e-10 2.9214832e-06 -1.667859e-08) triclinic box = (-3.0961978 -1.7875908 -2.453981) to (3.0961978 1.7875908 2.453981) with tilt (5.2099458e-10 2.9214832e-06 -1.667859e-08) triclinic box = (-3.0961978 -1.7875908 -2.454594) to (3.0961978 1.7875908 2.454594) with tilt (5.2099458e-10 2.9214832e-06 -1.667859e-08) triclinic box = (-3.0961978 -1.7875908 -2.454594) to (3.0961978 1.7875908 2.454594) with tilt (5.2112473e-10 2.9214832e-06 -1.667859e-08) triclinic box = (-3.0961978 -1.7875908 -2.454594) to (3.0961978 1.7875908 2.454594) with tilt (5.2112473e-10 2.922213e-06 -1.667859e-08) triclinic box = (-3.0961978 -1.7875908 -2.454594) to (3.0961978 1.7875908 2.454594) with tilt (5.2112473e-10 2.922213e-06 -1.6682756e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090239 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223261 estimated relative force accuracy = 3.6809986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.041070424 -4.3280589 -3223.0857 -3223.0768 -6971.8802 -0.00042374555 -0.020711497 0.001833236 -99.807409 -3180.9383 -3180.9295 -6880.7108 -0.00041820434 -0.020440658 0.0018092633 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0969711 -1.7875908 -2.454594) to (3.0969711 1.7875908 2.454594) with tilt (5.2112473e-10 2.922213e-06 -1.6682756e-08) triclinic box = (-3.0969711 -1.7880372 -2.454594) to (3.0969711 1.7880372 2.454594) with tilt (5.2112473e-10 2.922213e-06 -1.6682756e-08) triclinic box = (-3.0969711 -1.7880372 -2.4552071) to (3.0969711 1.7880372 2.4552071) with tilt (5.2112473e-10 2.922213e-06 -1.6682756e-08) triclinic box = (-3.0969711 -1.7880372 -2.4552071) to (3.0969711 1.7880372 2.4552071) with tilt (5.2125488e-10 2.922213e-06 -1.6682756e-08) triclinic box = (-3.0969711 -1.7880372 -2.4552071) to (3.0969711 1.7880372 2.4552071) with tilt (5.2125488e-10 2.9229428e-06 -1.6682756e-08) triclinic box = (-3.0969711 -1.7880372 -2.4552071) to (3.0969711 1.7880372 2.4552071) with tilt (5.2125488e-10 2.9229428e-06 -1.6686923e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089063 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001222754 estimated relative force accuracy = 3.6822875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.05216692 -4.3280307 -4093.3126 -4093.3223 -8239.5104 0.00094422028 -0.017080585 -0.0012927725 -99.80676 -4039.7854 -4039.7951 -8131.7645 0.00093187296 -0.016857227 -0.0012758672 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0977443 -1.7880372 -2.4552071) to (3.0977443 1.7880372 2.4552071) with tilt (5.2125488e-10 2.9229428e-06 -1.6686923e-08) triclinic box = (-3.0977443 -1.7884837 -2.4552071) to (3.0977443 1.7884837 2.4552071) with tilt (5.2125488e-10 2.9229428e-06 -1.6686923e-08) triclinic box = (-3.0977443 -1.7884837 -2.4558201) to (3.0977443 1.7884837 2.4558201) with tilt (5.2125488e-10 2.9229428e-06 -1.6686923e-08) triclinic box = (-3.0977443 -1.7884837 -2.4558201) to (3.0977443 1.7884837 2.4558201) with tilt (5.2138504e-10 2.9229428e-06 -1.6686923e-08) triclinic box = (-3.0977443 -1.7884837 -2.4558201) to (3.0977443 1.7884837 2.4558201) with tilt (5.2138504e-10 2.9236726e-06 -1.6686923e-08) triclinic box = (-3.0977443 -1.7884837 -2.4558201) to (3.0977443 1.7884837 2.4558201) with tilt (5.2138504e-10 2.9236726e-06 -1.6691089e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087886 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231827 estimated relative force accuracy = 3.6835784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.063265478 -4.3280012 -4959.7014 -4959.7097 -9503.8479 0.00034228438 -0.033271545 0.0020791917 -99.80608 -4894.8447 -4894.8529 -9379.5686 0.00033780842 -0.032836462 0.0020520027 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985176 -1.7884837 -2.4558201) to (3.0985176 1.7884837 2.4558201) with tilt (5.2138504e-10 2.9236726e-06 -1.6691089e-08) triclinic box = (-3.0985176 -1.7889301 -2.4558201) to (3.0985176 1.7889301 2.4558201) with tilt (5.2138504e-10 2.9236726e-06 -1.6691089e-08) triclinic box = (-3.0985176 -1.7889301 -2.4564331) to (3.0985176 1.7889301 2.4564331) with tilt (5.2138504e-10 2.9236726e-06 -1.6691089e-08) triclinic box = (-3.0985176 -1.7889301 -2.4564331) to (3.0985176 1.7889301 2.4564331) with tilt (5.2151519e-10 2.9236726e-06 -1.6691089e-08) triclinic box = (-3.0985176 -1.7889301 -2.4564331) to (3.0985176 1.7889301 2.4564331) with tilt (5.2151519e-10 2.9244025e-06 -1.6691089e-08) triclinic box = (-3.0985176 -1.7889301 -2.4564331) to (3.0985176 1.7889301 2.4564331) with tilt (5.2151519e-10 2.9244025e-06 -1.6695256e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108671 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236121 estimated relative force accuracy = 3.6848715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.074362909 -4.3279674 -5821.3681 -5821.3255 -10764.524 0.0021689835 -0.023439852 0.0022476001 -99.805299 -5745.2436 -5745.2016 -10623.759 0.0021406202 -0.023133335 0.0022182088 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0992909 -1.7889301 -2.4564331) to (3.0992909 1.7889301 2.4564331) with tilt (5.2151519e-10 2.9244025e-06 -1.6695256e-08) triclinic box = (-3.0992909 -1.7893766 -2.4564331) to (3.0992909 1.7893766 2.4564331) with tilt (5.2151519e-10 2.9244025e-06 -1.6695256e-08) triclinic box = (-3.0992909 -1.7893766 -2.4570462) to (3.0992909 1.7893766 2.4570462) with tilt (5.2151519e-10 2.9244025e-06 -1.6695256e-08) triclinic box = (-3.0992909 -1.7893766 -2.4570462) to (3.0992909 1.7893766 2.4570462) with tilt (5.2164534e-10 2.9244025e-06 -1.6695256e-08) triclinic box = (-3.0992909 -1.7893766 -2.4570462) to (3.0992909 1.7893766 2.4570462) with tilt (5.2164534e-10 2.9251323e-06 -1.6695256e-08) triclinic box = (-3.0992909 -1.7893766 -2.4570462) to (3.0992909 1.7893766 2.4570462) with tilt (5.2164534e-10 2.9251323e-06 -1.6699422e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085534 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240422 estimated relative force accuracy = 3.6861666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.085460596 -4.3279248 -6678.0605 -6678.0669 -12019.947 1.0517792e-05 -0.022234985 0.00057383229 -99.804319 -6590.7333 -6590.7396 -11862.765 1.0380253e-05 -0.021944224 0.00056632844 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1000642 -1.7893766 -2.4570462) to (3.1000642 1.7893766 2.4570462) with tilt (5.2164534e-10 2.9251323e-06 -1.6699422e-08) triclinic box = (-3.1000642 -1.789823 -2.4570462) to (3.1000642 1.789823 2.4570462) with tilt (5.2164534e-10 2.9251323e-06 -1.6699422e-08) triclinic box = (-3.1000642 -1.789823 -2.4576592) to (3.1000642 1.789823 2.4576592) with tilt (5.2164534e-10 2.9251323e-06 -1.6699422e-08) triclinic box = (-3.1000642 -1.789823 -2.4576592) to (3.1000642 1.789823 2.4576592) with tilt (5.2177549e-10 2.9251323e-06 -1.6699422e-08) triclinic box = (-3.1000642 -1.789823 -2.4576592) to (3.1000642 1.789823 2.4576592) with tilt (5.2177549e-10 2.9258621e-06 -1.6699422e-08) triclinic box = (-3.1000642 -1.789823 -2.4576592) to (3.1000642 1.789823 2.4576592) with tilt (5.2177549e-10 2.9258621e-06 -1.6703589e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084358 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244729 estimated relative force accuracy = 3.6874638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.096555873 -4.3278799 -7531.2008 -7531.2097 -13271.772 0.001279522 -0.023954086 0.0032328011 -99.803283 -7432.7172 -7432.7261 -13098.22 0.00126279 -0.023640845 0.0031905266 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1008374 -1.789823 -2.4576592) to (3.1008374 1.789823 2.4576592) with tilt (5.2177549e-10 2.9258621e-06 -1.6703589e-08) triclinic box = (-3.1008374 -1.7902695 -2.4576592) to (3.1008374 1.7902695 2.4576592) with tilt (5.2177549e-10 2.9258621e-06 -1.6703589e-08) triclinic box = (-3.1008374 -1.7902695 -2.4582722) to (3.1008374 1.7902695 2.4582722) with tilt (5.2177549e-10 2.9258621e-06 -1.6703589e-08) triclinic box = (-3.1008374 -1.7902695 -2.4582722) to (3.1008374 1.7902695 2.4582722) with tilt (5.2190564e-10 2.9258621e-06 -1.6703589e-08) triclinic box = (-3.1008374 -1.7902695 -2.4582722) to (3.1008374 1.7902695 2.4582722) with tilt (5.2190564e-10 2.9265919e-06 -1.6703589e-08) triclinic box = (-3.1008374 -1.7902695 -2.4582722) to (3.1008374 1.7902695 2.4582722) with tilt (5.2190564e-10 2.9265919e-06 -1.6707755e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083183 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249044 estimated relative force accuracy = 3.6887631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.10765199 -4.3278296 -8379.3205 -8379.3177 -14519.832 -0.00030609746 -0.034228546 0.00095473105 -99.802123 -8269.7464 -8269.7436 -14329.96 -0.0003020947 -0.033780949 0.00094224628 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016107 -1.7902695 -2.4582722) to (3.1016107 1.7902695 2.4582722) with tilt (5.2190564e-10 2.9265919e-06 -1.6707755e-08) triclinic box = (-3.1016107 -1.7907159 -2.4582722) to (3.1016107 1.7907159 2.4582722) with tilt (5.2190564e-10 2.9265919e-06 -1.6707755e-08) triclinic box = (-3.1016107 -1.7907159 -2.4588853) to (3.1016107 1.7907159 2.4588853) with tilt (5.2190564e-10 2.9265919e-06 -1.6707755e-08) triclinic box = (-3.1016107 -1.7907159 -2.4588853) to (3.1016107 1.7907159 2.4588853) with tilt (5.2203579e-10 2.9265919e-06 -1.6707755e-08) triclinic box = (-3.1016107 -1.7907159 -2.4588853) to (3.1016107 1.7907159 2.4588853) with tilt (5.2203579e-10 2.9273218e-06 -1.6707755e-08) triclinic box = (-3.1016107 -1.7907159 -2.4588853) to (3.1016107 1.7907159 2.4588853) with tilt (5.2203579e-10 2.9273218e-06 -1.6711922e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082007 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253365 estimated relative force accuracy = 3.6900645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.11874876 -4.3277743 -9223.2569 -9223.227 -15763.714 -0.00029573433 -0.03081073 0.0013698368 -99.800847 -9102.6468 -9102.6173 -15557.576 -0.00029186709 -0.030407826 0.0013519238 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.102384 -1.7907159 -2.4588853) to (3.102384 1.7907159 2.4588853) with tilt (5.2203579e-10 2.9273218e-06 -1.6711922e-08) triclinic box = (-3.102384 -1.7911624 -2.4588853) to (3.102384 1.7911624 2.4588853) with tilt (5.2203579e-10 2.9273218e-06 -1.6711922e-08) triclinic box = (-3.102384 -1.7911624 -2.4594983) to (3.102384 1.7911624 2.4594983) with tilt (5.2203579e-10 2.9273218e-06 -1.6711922e-08) triclinic box = (-3.102384 -1.7911624 -2.4594983) to (3.102384 1.7911624 2.4594983) with tilt (5.2216594e-10 2.9273218e-06 -1.6711922e-08) triclinic box = (-3.102384 -1.7911624 -2.4594983) to (3.102384 1.7911624 2.4594983) with tilt (5.2216594e-10 2.9280516e-06 -1.6711922e-08) triclinic box = (-3.102384 -1.7911624 -2.4594983) to (3.102384 1.7911624 2.4594983) with tilt (5.2216594e-10 2.9280516e-06 -1.6716088e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080832 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257693 estimated relative force accuracy = 3.6913679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.12984214 -4.327713 -10062.567 -10062.579 -17003.391 -0.00044561442 -0.037470348 0.00019015158 -99.799433 -9930.9816 -9930.9936 -16781.043 -0.00043978724 -0.036980358 0.00018766502 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1031573 -1.7911624 -2.4594983) to (3.1031573 1.7911624 2.4594983) with tilt (5.2216594e-10 2.9280516e-06 -1.6716088e-08) triclinic box = (-3.1031573 -1.7916088 -2.4594983) to (3.1031573 1.7916088 2.4594983) with tilt (5.2216594e-10 2.9280516e-06 -1.6716088e-08) triclinic box = (-3.1031573 -1.7916088 -2.4601114) to (3.1031573 1.7916088 2.4601114) with tilt (5.2216594e-10 2.9280516e-06 -1.6716088e-08) triclinic box = (-3.1031573 -1.7916088 -2.4601114) to (3.1031573 1.7916088 2.4601114) with tilt (5.2229609e-10 2.9280516e-06 -1.6716088e-08) triclinic box = (-3.1031573 -1.7916088 -2.4601114) to (3.1031573 1.7916088 2.4601114) with tilt (5.2229609e-10 2.9287814e-06 -1.6716088e-08) triclinic box = (-3.1031573 -1.7916088 -2.4601114) to (3.1031573 1.7916088 2.4601114) with tilt (5.2229609e-10 2.9287814e-06 -1.6720255e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079657 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262029 estimated relative force accuracy = 3.6926735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.14093559 -4.3276466 -10897.686 -10897.717 -18238.828 0.0016908932 -0.038085633 0.0034944534 -99.797901 -10755.18 -10755.21 -18000.323 0.0016687819 -0.037587598 0.0034487574 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039305 -1.7916088 -2.4601114) to (3.1039305 1.7916088 2.4601114) with tilt (5.2229609e-10 2.9287814e-06 -1.6720255e-08) triclinic box = (-3.1039305 -1.7920553 -2.4601114) to (3.1039305 1.7920553 2.4601114) with tilt (5.2229609e-10 2.9287814e-06 -1.6720255e-08) triclinic box = (-3.1039305 -1.7920553 -2.4607244) to (3.1039305 1.7920553 2.4607244) with tilt (5.2229609e-10 2.9287814e-06 -1.6720255e-08) triclinic box = (-3.1039305 -1.7920553 -2.4607244) to (3.1039305 1.7920553 2.4607244) with tilt (5.2242624e-10 2.9287814e-06 -1.6720255e-08) triclinic box = (-3.1039305 -1.7920553 -2.4607244) to (3.1039305 1.7920553 2.4607244) with tilt (5.2242624e-10 2.9295112e-06 -1.6720255e-08) triclinic box = (-3.1039305 -1.7920553 -2.4607244) to (3.1039305 1.7920553 2.4607244) with tilt (5.2242624e-10 2.9295112e-06 -1.6724421e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078482 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266371 estimated relative force accuracy = 3.6939811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.15202947 -4.3275763 -11728.146 -11728.122 -19471.214 0.00080278101 -0.01413198 0.0049718806 -99.796282 -11574.78 -11574.756 -19216.594 0.00079228326 -0.013947179 0.0049068646 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047038 -1.7920553 -2.4607244) to (3.1047038 1.7920553 2.4607244) with tilt (5.2242624e-10 2.9295112e-06 -1.6724421e-08) triclinic box = (-3.1047038 -1.7925017 -2.4607244) to (3.1047038 1.7925017 2.4607244) with tilt (5.2242624e-10 2.9295112e-06 -1.6724421e-08) triclinic box = (-3.1047038 -1.7925017 -2.4613374) to (3.1047038 1.7925017 2.4613374) with tilt (5.2242624e-10 2.9295112e-06 -1.6724421e-08) triclinic box = (-3.1047038 -1.7925017 -2.4613374) to (3.1047038 1.7925017 2.4613374) with tilt (5.2255639e-10 2.9295112e-06 -1.6724421e-08) triclinic box = (-3.1047038 -1.7925017 -2.4613374) to (3.1047038 1.7925017 2.4613374) with tilt (5.2255639e-10 2.930241e-06 -1.6724421e-08) triclinic box = (-3.1047038 -1.7925017 -2.4613374) to (3.1047038 1.7925017 2.4613374) with tilt (5.2255639e-10 2.930241e-06 -1.6728588e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077307 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227072 estimated relative force accuracy = 3.6952908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.16312225 -4.3275023 -12554.539 -12554.543 -20698.95 -0.0011320276 -0.022950294 0.00043758327 -99.794575 -12390.367 -12390.371 -20428.276 -0.0011172243 -0.022650179 0.00043186111 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1054771 -1.7925017 -2.4613374) to (3.1054771 1.7925017 2.4613374) with tilt (5.2255639e-10 2.930241e-06 -1.6728588e-08) triclinic box = (-3.1054771 -1.7929482 -2.4613374) to (3.1054771 1.7929482 2.4613374) with tilt (5.2255639e-10 2.930241e-06 -1.6728588e-08) triclinic box = (-3.1054771 -1.7929482 -2.4619505) to (3.1054771 1.7929482 2.4619505) with tilt (5.2255639e-10 2.930241e-06 -1.6728588e-08) triclinic box = (-3.1054771 -1.7929482 -2.4619505) to (3.1054771 1.7929482 2.4619505) with tilt (5.2268655e-10 2.930241e-06 -1.6728588e-08) triclinic box = (-3.1054771 -1.7929482 -2.4619505) to (3.1054771 1.7929482 2.4619505) with tilt (5.2268655e-10 2.9309709e-06 -1.6728588e-08) triclinic box = (-3.1054771 -1.7929482 -2.4619505) to (3.1054771 1.7929482 2.4619505) with tilt (5.2268655e-10 2.9309709e-06 -1.6732754e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076132 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275076 estimated relative force accuracy = 3.6966026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.17421405 -4.3274217 -13376.911 -13376.901 -21922.52 -0.001896899 -0.035144902 0.0021546191 -99.792716 -13201.985 -13201.975 -21635.845 -0.0018720938 -0.034685322 0.0021264437 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1062504 -1.7929482 -2.4619505) to (3.1062504 1.7929482 2.4619505) with tilt (5.2268655e-10 2.9309709e-06 -1.6732754e-08) triclinic box = (-3.1062504 -1.7933946 -2.4619505) to (3.1062504 1.7933946 2.4619505) with tilt (5.2268655e-10 2.9309709e-06 -1.6732754e-08) triclinic box = (-3.1062504 -1.7933946 -2.4625635) to (3.1062504 1.7933946 2.4625635) with tilt (5.2268655e-10 2.9309709e-06 -1.6732754e-08) triclinic box = (-3.1062504 -1.7933946 -2.4625635) to (3.1062504 1.7933946 2.4625635) with tilt (5.228167e-10 2.9309709e-06 -1.6732754e-08) triclinic box = (-3.1062504 -1.7933946 -2.4625635) to (3.1062504 1.7933946 2.4625635) with tilt (5.228167e-10 2.9317007e-06 -1.6732754e-08) triclinic box = (-3.1062504 -1.7933946 -2.4625635) to (3.1062504 1.7933946 2.4625635) with tilt (5.228167e-10 2.9317007e-06 -1.6736921e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074957 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279439 estimated relative force accuracy = 3.6979165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.18530542 -4.3273337 -14194.591 -14194.584 -23142.669 -0.0018905222 -0.011475198 0.0037504749 -99.790687 -14008.972 -14008.965 -22840.038 -0.0018658004 -0.01132514 0.003701431 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070236 -1.7933946 -2.4625635) to (3.1070236 1.7933946 2.4625635) with tilt (5.228167e-10 2.9317007e-06 -1.6736921e-08) triclinic box = (-3.1070236 -1.7938411 -2.4625635) to (3.1070236 1.7938411 2.4625635) with tilt (5.228167e-10 2.9317007e-06 -1.6736921e-08) triclinic box = (-3.1070236 -1.7938411 -2.4631765) to (3.1070236 1.7938411 2.4631765) with tilt (5.228167e-10 2.9317007e-06 -1.6736921e-08) triclinic box = (-3.1070236 -1.7938411 -2.4631765) to (3.1070236 1.7938411 2.4631765) with tilt (5.2294685e-10 2.9317007e-06 -1.6736921e-08) triclinic box = (-3.1070236 -1.7938411 -2.4631765) to (3.1070236 1.7938411 2.4631765) with tilt (5.2294685e-10 2.9324305e-06 -1.6736921e-08) triclinic box = (-3.1070236 -1.7938411 -2.4631765) to (3.1070236 1.7938411 2.4631765) with tilt (5.2294685e-10 2.9324305e-06 -1.6741087e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073783 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283809 estimated relative force accuracy = 3.6992325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.19639855 -4.3272466 -15008.357 -15008.333 -24358.967 0.0036930593 -0.02695353 -0.0031799892 -99.788677 -14812.096 -14812.073 -24040.431 0.0036447661 -0.026601065 -0.0031384053 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1077969 -1.7938411 -2.4631765) to (3.1077969 1.7938411 2.4631765) with tilt (5.2294685e-10 2.9324305e-06 -1.6741087e-08) triclinic box = (-3.1077969 -1.7942875 -2.4631765) to (3.1077969 1.7942875 2.4631765) with tilt (5.2294685e-10 2.9324305e-06 -1.6741087e-08) triclinic box = (-3.1077969 -1.7942875 -2.4637896) to (3.1077969 1.7942875 2.4637896) with tilt (5.2294685e-10 2.9324305e-06 -1.6741087e-08) triclinic box = (-3.1077969 -1.7942875 -2.4637896) to (3.1077969 1.7942875 2.4637896) with tilt (5.23077e-10 2.9324305e-06 -1.6741087e-08) triclinic box = (-3.1077969 -1.7942875 -2.4637896) to (3.1077969 1.7942875 2.4637896) with tilt (5.23077e-10 2.9331603e-06 -1.6741087e-08) triclinic box = (-3.1077969 -1.7942875 -2.4637896) to (3.1077969 1.7942875 2.4637896) with tilt (5.23077e-10 2.9331603e-06 -1.6745254e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072609 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012288185 estimated relative force accuracy = 3.7005505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.20748764 -4.3271504 -15817.762 -15817.764 -25570.517 0.0010582155 -0.017964894 0.0089246405 -99.78646 -15610.917 -15610.919 -25236.139 0.0010443775 -0.017729971 0.0088079353 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1085702 -1.7942875 -2.4637896) to (3.1085702 1.7942875 2.4637896) with tilt (5.23077e-10 2.9331603e-06 -1.6745254e-08) triclinic box = (-3.1085702 -1.794734 -2.4637896) to (3.1085702 1.794734 2.4637896) with tilt (5.23077e-10 2.9331603e-06 -1.6745254e-08) triclinic box = (-3.1085702 -1.794734 -2.4644026) to (3.1085702 1.794734 2.4644026) with tilt (5.23077e-10 2.9331603e-06 -1.6745254e-08) triclinic box = (-3.1085702 -1.794734 -2.4644026) to (3.1085702 1.794734 2.4644026) with tilt (5.2320715e-10 2.9331603e-06 -1.6745254e-08) triclinic box = (-3.1085702 -1.794734 -2.4644026) to (3.1085702 1.794734 2.4644026) with tilt (5.2320715e-10 2.9338902e-06 -1.6745254e-08) triclinic box = (-3.1085702 -1.794734 -2.4644026) to (3.1085702 1.794734 2.4644026) with tilt (5.2320715e-10 2.9338902e-06 -1.6749421e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071434 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292569 estimated relative force accuracy = 3.7018706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 703 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0.21857726 -4.3270466 -16622.504 -16622.518 -26778.492 -0.00031575568 -0.025219055 -0.005579684 -99.784067 -16405.136 -16405.15 -26428.317 -0.00031162663 -0.024889272 -0.00550672 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 413.98215819986000952 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0931047 -1.794734 -2.4644026) to (3.0931047 1.794734 2.4644026) with tilt (5.2320715e-10 2.9338902e-06 -1.6749421e-08) triclinic box = (-3.0931047 -1.785805 -2.4644026) to (3.0931047 1.785805 2.4644026) with tilt (5.2320715e-10 2.9338902e-06 -1.6749421e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2320715e-10 2.9338902e-06 -1.6749421e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2060413e-10 2.9338902e-06 -1.6749421e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.6749421e-08) triclinic box = (-3.0931047 -1.785805 -2.4521419) to (3.0931047 1.785805 2.4521419) with tilt (5.2060413e-10 2.9192937e-06 -1.666609e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094946 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206211 estimated relative force accuracy = 3.6758641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 703 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 703 0 -4.3281192 300.80709 300.79618 -1860.0055 0.0028663652 -0.04318432 0.0038585226 -99.8088 296.87351 296.86275 -1835.6827 0.0028288825 -0.04261961 0.0038080658 706 0 -4.32812 339.69381 339.6924 -1537.3235 -5.2428462e-05 -0.021387261 -0.002146583 -99.808819 335.25172 335.25034 -1517.2203 -5.1742869e-05 -0.021107586 -0.0021185128 Loop time of 0.0129007 on 1 procs for 3 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8088001795368 -99.8088187649338 -99.8088187649338 Force two-norm initial, final = 2.9759444 2.5121676 Force max component initial, final = 2.9010443 2.397855 Final line search alpha, max atom move = 1.0181626e-08 2.4414063e-08 Iterations, force evaluations = 3 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027381 | 0.0027381 | 0.0027381 | 0.0 | 21.22 Bond | 8.351e-06 | 8.351e-06 | 8.351e-06 | 0.0 | 0.06 Kspace | 0.0034471 | 0.0034471 | 0.0034471 | 0.0 | 26.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030361 | 0.00030361 | 0.00030361 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.581e-06 | 3.581e-06 | 3.581e-06 | 0.0 | 0.03 Other | | 0.0064 | | | 49.61 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095061 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220576 estimated relative force accuracy = 3.6757284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 706 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 706 0.0074604334 -4.32812 339.69362 339.69222 -1537.3947 -5.2430673e-05 -0.021388923 -0.0021466927 -99.808819 335.25154 335.25015 -1517.2906 -5.1745051e-05 -0.021109226 -0.0021186209 719 0.004161216 -4.32812 272.68189 272.67391 -1884.5029 0.0041370813 -0.029650218 0.0019031882 -99.808819 269.1161 269.10823 -1859.8597 0.0040829818 -0.02926249 0.0018783007 Loop time of 0.00350631 on 1 procs for 13 steps with 10 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 = -99.808818766637 -99.8088171833793 -99.8088193411136 Force two-norm initial, final = 0.3448648 0.22397012 Force max component initial, final = 0.17204168 0.095959922 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 40.02 Bond | 4.397e-06 | 4.397e-06 | 4.397e-06 | 0.0 | 0.13 Kspace | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 53.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016749 | 0.00016749 | 0.00016749 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.563e-05 | | | 1.30 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-3.077689 -1.7858338 -2.4518966) to (3.077689 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.077689 -1.7769047 -2.4518966) to (3.077689 1.7769047 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.077689 -1.7769047 -2.4396371) to (3.077689 1.7769047 2.4396371) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.077689 -1.7769047 -2.4396371) to (3.077689 1.7769047 2.4396371) with tilt (2.1608567e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.077689 -1.7769047 -2.4396371) to (3.077689 1.7769047 2.4396371) with tilt (2.1608567e-09 2.8866644e-06 -1.6126221e-08) triclinic box = (-3.077689 -1.7769047 -2.4396371) to (3.077689 1.7769047 2.4396371) with tilt (2.1608567e-09 2.8866644e-06 -1.604559e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118634 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012122198 estimated relative force accuracy = 3.6505641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.22465638 -4.3271243 19035.319 19035.295 24720.932 -0.0056930993 -0.01576162 0.0038825127 -99.785858 18786.399 18786.376 24397.663 -0.0056186522 -0.01555551 0.0038317422 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784622 -1.7769047 -2.4396371) to (3.0784622 1.7769047 2.4396371) with tilt (2.1608567e-09 2.8866644e-06 -1.604559e-08) triclinic box = (-3.0784622 -1.7773511 -2.4396371) to (3.0784622 1.7773511 2.4396371) with tilt (2.1608567e-09 2.8866644e-06 -1.604559e-08) triclinic box = (-3.0784622 -1.7773511 -2.4402501) to (3.0784622 1.7773511 2.4402501) with tilt (2.1608567e-09 2.8866644e-06 -1.604559e-08) triclinic box = (-3.0784622 -1.7773511 -2.4402501) to (3.0784622 1.7773511 2.4402501) with tilt (2.1613997e-09 2.8866644e-06 -1.604559e-08) triclinic box = (-3.0784622 -1.7773511 -2.4402501) to (3.0784622 1.7773511 2.4402501) with tilt (2.1613997e-09 2.8873897e-06 -1.604559e-08) triclinic box = (-3.0784622 -1.7773511 -2.4402501) to (3.0784622 1.7773511 2.4402501) with tilt (2.1613997e-09 2.8873897e-06 -1.6049622e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117454 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001212631 estimated relative force accuracy = 3.6518023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.21354268 -4.3272028 18060.226 18060.251 23351.151 -0.0021808977 -0.029438856 -0.0017683319 -99.787668 17824.057 17824.081 23045.795 -0.0021523787 -0.029053892 -0.0017452079 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792355 -1.7773511 -2.4402501) to (3.0792355 1.7773511 2.4402501) with tilt (2.1613997e-09 2.8873897e-06 -1.6049622e-08) triclinic box = (-3.0792355 -1.7777976 -2.4402501) to (3.0792355 1.7777976 2.4402501) with tilt (2.1613997e-09 2.8873897e-06 -1.6049622e-08) triclinic box = (-3.0792355 -1.7777976 -2.440863) to (3.0792355 1.7777976 2.440863) with tilt (2.1613997e-09 2.8873897e-06 -1.6049622e-08) triclinic box = (-3.0792355 -1.7777976 -2.440863) to (3.0792355 1.7777976 2.440863) with tilt (2.1619426e-09 2.8873897e-06 -1.6049622e-08) triclinic box = (-3.0792355 -1.7777976 -2.440863) to (3.0792355 1.7777976 2.440863) with tilt (2.1619426e-09 2.888115e-06 -1.6049622e-08) triclinic box = (-3.0792355 -1.7777976 -2.440863) to (3.0792355 1.7777976 2.440863) with tilt (2.1619426e-09 2.888115e-06 -1.6053653e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116274 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130429 estimated relative force accuracy = 3.6530426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.2024298 -4.3273018 17079.64 17079.633 21983.33 0.00026593952 -0.039585698 -0.00054051332 -99.78995 16856.294 16856.287 21695.86 0.0002624619 -0.039068046 -0.00053344517 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800088 -1.7777976 -2.440863) to (3.0800088 1.7777976 2.440863) with tilt (2.1619426e-09 2.888115e-06 -1.6053653e-08) triclinic box = (-3.0800088 -1.7782441 -2.440863) to (3.0800088 1.7782441 2.440863) with tilt (2.1619426e-09 2.888115e-06 -1.6053653e-08) triclinic box = (-3.0800088 -1.7782441 -2.441476) to (3.0800088 1.7782441 2.441476) with tilt (2.1619426e-09 2.888115e-06 -1.6053653e-08) triclinic box = (-3.0800088 -1.7782441 -2.441476) to (3.0800088 1.7782441 2.441476) with tilt (2.1624855e-09 2.888115e-06 -1.6053653e-08) triclinic box = (-3.0800088 -1.7782441 -2.441476) to (3.0800088 1.7782441 2.441476) with tilt (2.1624855e-09 2.8888403e-06 -1.6053653e-08) triclinic box = (-3.0800088 -1.7782441 -2.441476) to (3.0800088 1.7782441 2.441476) with tilt (2.1624855e-09 2.8888403e-06 -1.6057685e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115095 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134555 estimated relative force accuracy = 3.6542851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.19131747 -4.3273944 16104.531 16104.521 20619.147 0.00016707873 -0.047568247 0.0018752524 -99.792086 15893.936 15893.927 20349.516 0.00016489388 -0.04694621 0.0018507303 Loop time of 4.8e-07 on 1 procs for 0 steps with 10 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 | | 4.8e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0807821 -1.7782441 -2.441476) to (3.0807821 1.7782441 2.441476) with tilt (2.1624855e-09 2.8888403e-06 -1.6057685e-08) triclinic box = (-3.0807821 -1.7786905 -2.441476) to (3.0807821 1.7786905 2.441476) with tilt (2.1624855e-09 2.8888403e-06 -1.6057685e-08) triclinic box = (-3.0807821 -1.7786905 -2.442089) to (3.0807821 1.7786905 2.442089) with tilt (2.1624855e-09 2.8888403e-06 -1.6057685e-08) triclinic box = (-3.0807821 -1.7786905 -2.442089) to (3.0807821 1.7786905 2.442089) with tilt (2.1630284e-09 2.8888403e-06 -1.6057685e-08) triclinic box = (-3.0807821 -1.7786905 -2.442089) to (3.0807821 1.7786905 2.442089) with tilt (2.1630284e-09 2.8895656e-06 -1.6057685e-08) triclinic box = (-3.0807821 -1.7786905 -2.442089) to (3.0807821 1.7786905 2.442089) with tilt (2.1630284e-09 2.8895656e-06 -1.6061716e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113915 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138687 estimated relative force accuracy = 3.6555296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.18020692 -4.3274778 15134.85 15134.864 19260.387 -6.8362161e-05 -0.021851905 -0.010091943 -99.794009 14936.936 14936.95 19008.525 -6.7468207e-05 -0.021566154 -0.0099599733 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815554 -1.7786905 -2.442089) to (3.0815554 1.7786905 2.442089) with tilt (2.1630284e-09 2.8895656e-06 -1.6061716e-08) triclinic box = (-3.0815554 -1.779137 -2.442089) to (3.0815554 1.779137 2.442089) with tilt (2.1630284e-09 2.8895656e-06 -1.6061716e-08) triclinic box = (-3.0815554 -1.779137 -2.4427019) to (3.0815554 1.779137 2.4427019) with tilt (2.1630284e-09 2.8895656e-06 -1.6061716e-08) triclinic box = (-3.0815554 -1.779137 -2.4427019) to (3.0815554 1.779137 2.4427019) with tilt (2.1635714e-09 2.8895656e-06 -1.6061716e-08) triclinic box = (-3.0815554 -1.779137 -2.4427019) to (3.0815554 1.779137 2.4427019) with tilt (2.1635714e-09 2.8902908e-06 -1.6061716e-08) triclinic box = (-3.0815554 -1.779137 -2.4427019) to (3.0815554 1.779137 2.4427019) with tilt (2.1635714e-09 2.8902908e-06 -1.6065748e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112735 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142827 estimated relative force accuracy = 3.6567763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.16909542 -4.3275579 14169.696 14169.713 17906.303 0.0016913912 -0.039039294 0.002245512 -99.795856 13984.403 13984.42 17672.147 0.0016692733 -0.038528788 0.0022161481 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823287 -1.779137 -2.4427019) to (3.0823287 1.779137 2.4427019) with tilt (2.1635714e-09 2.8902908e-06 -1.6065748e-08) triclinic box = (-3.0823287 -1.7795834 -2.4427019) to (3.0823287 1.7795834 2.4427019) with tilt (2.1635714e-09 2.8902908e-06 -1.6065748e-08) triclinic box = (-3.0823287 -1.7795834 -2.4433149) to (3.0823287 1.7795834 2.4433149) with tilt (2.1635714e-09 2.8902908e-06 -1.6065748e-08) triclinic box = (-3.0823287 -1.7795834 -2.4433149) to (3.0823287 1.7795834 2.4433149) with tilt (2.1641143e-09 2.8902908e-06 -1.6065748e-08) triclinic box = (-3.0823287 -1.7795834 -2.4433149) to (3.0823287 1.7795834 2.4433149) with tilt (2.1641143e-09 2.8910161e-06 -1.6065748e-08) triclinic box = (-3.0823287 -1.7795834 -2.4433149) to (3.0823287 1.7795834 2.4433149) with tilt (2.1641143e-09 2.8910161e-06 -1.6069779e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111556 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146974 estimated relative force accuracy = 3.6580251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.15798439 -4.3276352 13209.15 13209.156 16556.035 -0.0019284024 -0.033695518 -0.00234413 -99.797639 13036.418 13036.423 16339.536 -0.0019031852 -0.033254891 -0.0023134765 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.083102 -1.7795834 -2.4433149) to (3.083102 1.7795834 2.4433149) with tilt (2.1641143e-09 2.8910161e-06 -1.6069779e-08) triclinic box = (-3.083102 -1.7800299 -2.4433149) to (3.083102 1.7800299 2.4433149) with tilt (2.1641143e-09 2.8910161e-06 -1.6069779e-08) triclinic box = (-3.083102 -1.7800299 -2.4439279) to (3.083102 1.7800299 2.4439279) with tilt (2.1641143e-09 2.8910161e-06 -1.6069779e-08) triclinic box = (-3.083102 -1.7800299 -2.4439279) to (3.083102 1.7800299 2.4439279) with tilt (2.1646572e-09 2.8910161e-06 -1.6069779e-08) triclinic box = (-3.083102 -1.7800299 -2.4439279) to (3.083102 1.7800299 2.4439279) with tilt (2.1646572e-09 2.8917414e-06 -1.6069779e-08) triclinic box = (-3.083102 -1.7800299 -2.4439279) to (3.083102 1.7800299 2.4439279) with tilt (2.1646572e-09 2.8917414e-06 -1.6073811e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110377 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151127 estimated relative force accuracy = 3.6592759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.14687613 -4.3277036 12254.007 12254.014 15210.168 -0.0015717924 -0.035999726 0.0015133934 -99.799217 12093.764 12093.772 15011.269 -0.0015512384 -0.035528967 0.0014936031 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838753 -1.7800299 -2.4439279) to (3.0838753 1.7800299 2.4439279) with tilt (2.1646572e-09 2.8917414e-06 -1.6073811e-08) triclinic box = (-3.0838753 -1.7804763 -2.4439279) to (3.0838753 1.7804763 2.4439279) with tilt (2.1646572e-09 2.8917414e-06 -1.6073811e-08) triclinic box = (-3.0838753 -1.7804763 -2.4445409) to (3.0838753 1.7804763 2.4445409) with tilt (2.1646572e-09 2.8917414e-06 -1.6073811e-08) triclinic box = (-3.0838753 -1.7804763 -2.4445409) to (3.0838753 1.7804763 2.4445409) with tilt (2.1652002e-09 2.8917414e-06 -1.6073811e-08) triclinic box = (-3.0838753 -1.7804763 -2.4445409) to (3.0838753 1.7804763 2.4445409) with tilt (2.1652002e-09 2.8924667e-06 -1.6073811e-08) triclinic box = (-3.0838753 -1.7804763 -2.4445409) to (3.0838753 1.7804763 2.4445409) with tilt (2.1652002e-09 2.8924667e-06 -1.6077842e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109198 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155288 estimated relative force accuracy = 3.6605289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.13576602 -4.3277659 11304.176 11304.172 13869.258 0.00075725111 -0.039919021 0.0017029333 -99.800654 11156.354 11156.35 13687.893 0.00074734874 -0.039397011 0.0016806645 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0846486 -1.7804763 -2.4445409) to (3.0846486 1.7804763 2.4445409) with tilt (2.1652002e-09 2.8924667e-06 -1.6077842e-08) triclinic box = (-3.0846486 -1.7809228 -2.4445409) to (3.0846486 1.7809228 2.4445409) with tilt (2.1652002e-09 2.8924667e-06 -1.6077842e-08) triclinic box = (-3.0846486 -1.7809228 -2.4451538) to (3.0846486 1.7809228 2.4451538) with tilt (2.1652002e-09 2.8924667e-06 -1.6077842e-08) triclinic box = (-3.0846486 -1.7809228 -2.4451538) to (3.0846486 1.7809228 2.4451538) with tilt (2.1657431e-09 2.8924667e-06 -1.6077842e-08) triclinic box = (-3.0846486 -1.7809228 -2.4451538) to (3.0846486 1.7809228 2.4451538) with tilt (2.1657431e-09 2.893192e-06 -1.6077842e-08) triclinic box = (-3.0846486 -1.7809228 -2.4451538) to (3.0846486 1.7809228 2.4451538) with tilt (2.1657431e-09 2.893192e-06 -1.6081874e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108019 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159456 estimated relative force accuracy = 3.661784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.12465845 -4.3278273 10357.93 10357.927 12533.101 0.00070162069 -0.035465401 -0.00093383799 -99.802068 10222.482 10222.48 12369.209 0.00069244578 -0.035001629 -0.00092162644 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854218 -1.7809228 -2.4451538) to (3.0854218 1.7809228 2.4451538) with tilt (2.1657431e-09 2.893192e-06 -1.6081874e-08) triclinic box = (-3.0854218 -1.7813693 -2.4451538) to (3.0854218 1.7813693 2.4451538) with tilt (2.1657431e-09 2.893192e-06 -1.6081874e-08) triclinic box = (-3.0854218 -1.7813693 -2.4457668) to (3.0854218 1.7813693 2.4457668) with tilt (2.1657431e-09 2.893192e-06 -1.6081874e-08) triclinic box = (-3.0854218 -1.7813693 -2.4457668) to (3.0854218 1.7813693 2.4457668) with tilt (2.166286e-09 2.893192e-06 -1.6081874e-08) triclinic box = (-3.0854218 -1.7813693 -2.4457668) to (3.0854218 1.7813693 2.4457668) with tilt (2.166286e-09 2.8939173e-06 -1.6081874e-08) triclinic box = (-3.0854218 -1.7813693 -2.4457668) to (3.0854218 1.7813693 2.4457668) with tilt (2.166286e-09 2.8939173e-06 -1.6085906e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110684 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001216363 estimated relative force accuracy = 3.6630412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.11354945 -4.3278801 9417.3195 9417.2785 11200.08 0.001608433 -0.026401649 -0.003458201 -99.803288 9294.1717 9294.1313 11053.619 0.0015874 -0.026056402 -0.003412979 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0861951 -1.7813693 -2.4457668) to (3.0861951 1.7813693 2.4457668) with tilt (2.166286e-09 2.8939173e-06 -1.6085906e-08) triclinic box = (-3.0861951 -1.7818157 -2.4457668) to (3.0861951 1.7818157 2.4457668) with tilt (2.166286e-09 2.8939173e-06 -1.6085906e-08) triclinic box = (-3.0861951 -1.7818157 -2.4463798) to (3.0861951 1.7818157 2.4463798) with tilt (2.166286e-09 2.8939173e-06 -1.6085906e-08) triclinic box = (-3.0861951 -1.7818157 -2.4463798) to (3.0861951 1.7818157 2.4463798) with tilt (2.1668289e-09 2.8939173e-06 -1.6085906e-08) triclinic box = (-3.0861951 -1.7818157 -2.4463798) to (3.0861951 1.7818157 2.4463798) with tilt (2.1668289e-09 2.8946426e-06 -1.6085906e-08) triclinic box = (-3.0861951 -1.7818157 -2.4463798) to (3.0861951 1.7818157 2.4463798) with tilt (2.1668289e-09 2.8946426e-06 -1.6089937e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105662 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167812 estimated relative force accuracy = 3.6643004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.10244312 -4.3279271 8481.9998 8482.0195 9872.2095 0.0024232608 -0.033053912 0.0046601459 -99.804371 8371.0829 8371.1024 9743.1133 0.0023915725 -0.032621674 0.0045992064 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869684 -1.7818157 -2.4463798) to (3.0869684 1.7818157 2.4463798) with tilt (2.1668289e-09 2.8946426e-06 -1.6089937e-08) triclinic box = (-3.0869684 -1.7822622 -2.4463798) to (3.0869684 1.7822622 2.4463798) with tilt (2.1668289e-09 2.8946426e-06 -1.6089937e-08) triclinic box = (-3.0869684 -1.7822622 -2.4469928) to (3.0869684 1.7822622 2.4469928) with tilt (2.1668289e-09 2.8946426e-06 -1.6089937e-08) triclinic box = (-3.0869684 -1.7822622 -2.4469928) to (3.0869684 1.7822622 2.4469928) with tilt (2.1673719e-09 2.8946426e-06 -1.6089937e-08) triclinic box = (-3.0869684 -1.7822622 -2.4469928) to (3.0869684 1.7822622 2.4469928) with tilt (2.1673719e-09 2.8953679e-06 -1.6089937e-08) triclinic box = (-3.0869684 -1.7822622 -2.4469928) to (3.0869684 1.7822622 2.4469928) with tilt (2.1673719e-09 2.8953679e-06 -1.6093969e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104483 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172001 estimated relative force accuracy = 3.6655618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.091336788 -4.3279697 7550.7193 7550.6722 8549.2761 0.0016395926 -0.016073617 0.0027797157 -99.805354 7451.9805 7451.9341 8437.4795 0.001618152 -0.015863427 0.0027433661 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877417 -1.7822622 -2.4469928) to (3.0877417 1.7822622 2.4469928) with tilt (2.1673719e-09 2.8953679e-06 -1.6093969e-08) triclinic box = (-3.0877417 -1.7827086 -2.4469928) to (3.0877417 1.7827086 2.4469928) with tilt (2.1673719e-09 2.8953679e-06 -1.6093969e-08) triclinic box = (-3.0877417 -1.7827086 -2.4476057) to (3.0877417 1.7827086 2.4476057) with tilt (2.1673719e-09 2.8953679e-06 -1.6093969e-08) triclinic box = (-3.0877417 -1.7827086 -2.4476057) to (3.0877417 1.7827086 2.4476057) with tilt (2.1679148e-09 2.8953679e-06 -1.6093969e-08) triclinic box = (-3.0877417 -1.7827086 -2.4476057) to (3.0877417 1.7827086 2.4476057) with tilt (2.1679148e-09 2.8960932e-06 -1.6093969e-08) triclinic box = (-3.0877417 -1.7827086 -2.4476057) to (3.0877417 1.7827086 2.4476057) with tilt (2.1679148e-09 2.8960932e-06 -1.6098e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103305 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176196 estimated relative force accuracy = 3.6668253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.080229306 -4.3280071 6624.2131 6624.2272 7229.8567 -0.00174716 -0.033297241 -0.0026153437 -99.806216 6537.5901 6537.6039 7135.3138 -0.0017243129 -0.032861822 -0.0025811435 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.088515 -1.7827086 -2.4476057) to (3.088515 1.7827086 2.4476057) with tilt (2.1679148e-09 2.8960932e-06 -1.6098e-08) triclinic box = (-3.088515 -1.7831551 -2.4476057) to (3.088515 1.7831551 2.4476057) with tilt (2.1679148e-09 2.8960932e-06 -1.6098e-08) triclinic box = (-3.088515 -1.7831551 -2.4482187) to (3.088515 1.7831551 2.4482187) with tilt (2.1679148e-09 2.8960932e-06 -1.6098e-08) triclinic box = (-3.088515 -1.7831551 -2.4482187) to (3.088515 1.7831551 2.4482187) with tilt (2.1684577e-09 2.8960932e-06 -1.6098e-08) triclinic box = (-3.088515 -1.7831551 -2.4482187) to (3.088515 1.7831551 2.4482187) with tilt (2.1684577e-09 2.8968185e-06 -1.6098e-08) triclinic box = (-3.088515 -1.7831551 -2.4482187) to (3.088515 1.7831551 2.4482187) with tilt (2.1684577e-09 2.8968185e-06 -1.6102032e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102127 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180399 estimated relative force accuracy = 3.6680909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.069124692 -4.3280426 5702.6148 5702.5842 5914.3316 -0.0025730291 -0.035375898 0.00057038301 -99.807033 5628.0432 5628.013 5836.9915 -0.0025393823 -0.034913297 0.00056292426 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0892883 -1.7831551 -2.4482187) to (3.0892883 1.7831551 2.4482187) with tilt (2.1684577e-09 2.8968185e-06 -1.6102032e-08) triclinic box = (-3.0892883 -1.7836016 -2.4482187) to (3.0892883 1.7836016 2.4482187) with tilt (2.1684577e-09 2.8968185e-06 -1.6102032e-08) triclinic box = (-3.0892883 -1.7836016 -2.4488317) to (3.0892883 1.7836016 2.4488317) with tilt (2.1684577e-09 2.8968185e-06 -1.6102032e-08) triclinic box = (-3.0892883 -1.7836016 -2.4488317) to (3.0892883 1.7836016 2.4488317) with tilt (2.1690007e-09 2.8968185e-06 -1.6102032e-08) triclinic box = (-3.0892883 -1.7836016 -2.4488317) to (3.0892883 1.7836016 2.4488317) with tilt (2.1690007e-09 2.8975438e-06 -1.6102032e-08) triclinic box = (-3.0892883 -1.7836016 -2.4488317) to (3.0892883 1.7836016 2.4488317) with tilt (2.1690007e-09 2.8975438e-06 -1.6106063e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100949 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184608 estimated relative force accuracy = 3.6693586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.058019778 -4.3280627 4786.503 4786.489 4604.6922 0.00085895395 -0.039220911 -0.0041118292 -99.807498 4723.9112 4723.8973 4544.4779 0.00084772164 -0.03870803 -0.0040580599 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900616 -1.7836016 -2.4488317) to (3.0900616 1.7836016 2.4488317) with tilt (2.1690007e-09 2.8975438e-06 -1.6106063e-08) triclinic box = (-3.0900616 -1.784048 -2.4488317) to (3.0900616 1.784048 2.4488317) with tilt (2.1690007e-09 2.8975438e-06 -1.6106063e-08) triclinic box = (-3.0900616 -1.784048 -2.4494447) to (3.0900616 1.784048 2.4494447) with tilt (2.1690007e-09 2.8975438e-06 -1.6106063e-08) triclinic box = (-3.0900616 -1.784048 -2.4494447) to (3.0900616 1.784048 2.4494447) with tilt (2.1695436e-09 2.8975438e-06 -1.6106063e-08) triclinic box = (-3.0900616 -1.784048 -2.4494447) to (3.0900616 1.784048 2.4494447) with tilt (2.1695436e-09 2.8982691e-06 -1.6106063e-08) triclinic box = (-3.0900616 -1.784048 -2.4494447) to (3.0900616 1.784048 2.4494447) with tilt (2.1695436e-09 2.8982691e-06 -1.6110095e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099771 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188825 estimated relative force accuracy = 3.6706283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.046914858 -4.3280864 3873.9728 3873.9894 3298.4438 0.0013213236 -0.025523209 0.0065782834 -99.808043 3823.3139 3823.3303 3255.3109 0.001304045 -0.025189448 0.0064922609 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908349 -1.784048 -2.4494447) to (3.0908349 1.784048 2.4494447) with tilt (2.1695436e-09 2.8982691e-06 -1.6110095e-08) triclinic box = (-3.0908349 -1.7844945 -2.4494447) to (3.0908349 1.7844945 2.4494447) with tilt (2.1695436e-09 2.8982691e-06 -1.6110095e-08) triclinic box = (-3.0908349 -1.7844945 -2.4500576) to (3.0908349 1.7844945 2.4500576) with tilt (2.1695436e-09 2.8982691e-06 -1.6110095e-08) triclinic box = (-3.0908349 -1.7844945 -2.4500576) to (3.0908349 1.7844945 2.4500576) with tilt (2.1700865e-09 2.8982691e-06 -1.6110095e-08) triclinic box = (-3.0908349 -1.7844945 -2.4500576) to (3.0908349 1.7844945 2.4500576) with tilt (2.1700865e-09 2.8989944e-06 -1.6110095e-08) triclinic box = (-3.0908349 -1.7844945 -2.4500576) to (3.0908349 1.7844945 2.4500576) with tilt (2.1700865e-09 2.8989944e-06 -1.6114126e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098593 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193048 estimated relative force accuracy = 3.6719002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.035810856 -4.3281055 2966.5083 2966.5022 1995.602 0.0071469843 -0.024543341 0.016229445 -99.808486 2927.716 2927.71 1969.5061 0.0070535251 -0.024222395 0.016017217 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916082 -1.7844945 -2.4500576) to (3.0916082 1.7844945 2.4500576) with tilt (2.1700865e-09 2.8989944e-06 -1.6114126e-08) triclinic box = (-3.0916082 -1.7849409 -2.4500576) to (3.0916082 1.7849409 2.4500576) with tilt (2.1700865e-09 2.8989944e-06 -1.6114126e-08) triclinic box = (-3.0916082 -1.7849409 -2.4506706) to (3.0916082 1.7849409 2.4506706) with tilt (2.1700865e-09 2.8989944e-06 -1.6114126e-08) triclinic box = (-3.0916082 -1.7849409 -2.4506706) to (3.0916082 1.7849409 2.4506706) with tilt (2.1706294e-09 2.8989944e-06 -1.6114126e-08) triclinic box = (-3.0916082 -1.7849409 -2.4506706) to (3.0916082 1.7849409 2.4506706) with tilt (2.1706294e-09 2.8997196e-06 -1.6114126e-08) triclinic box = (-3.0916082 -1.7849409 -2.4506706) to (3.0916082 1.7849409 2.4506706) with tilt (2.1706294e-09 2.8997196e-06 -1.6118158e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097416 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197278 estimated relative force accuracy = 3.6731742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.024708257 -4.3281102 2064.5271 2064.5271 698.56409 -0.0023941483 -0.020041523 0.0037348905 -99.808594 2037.5299 2037.5298 689.42916 -0.0023628406 -0.019779445 0.0036860504 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0923814 -1.7849409 -2.4506706) to (3.0923814 1.7849409 2.4506706) with tilt (2.1706294e-09 2.8997196e-06 -1.6118158e-08) triclinic box = (-3.0923814 -1.7853874 -2.4506706) to (3.0923814 1.7853874 2.4506706) with tilt (2.1706294e-09 2.8997196e-06 -1.6118158e-08) triclinic box = (-3.0923814 -1.7853874 -2.4512836) to (3.0923814 1.7853874 2.4512836) with tilt (2.1706294e-09 2.8997196e-06 -1.6118158e-08) triclinic box = (-3.0923814 -1.7853874 -2.4512836) to (3.0923814 1.7853874 2.4512836) with tilt (2.1711724e-09 2.8997196e-06 -1.6118158e-08) triclinic box = (-3.0923814 -1.7853874 -2.4512836) to (3.0923814 1.7853874 2.4512836) with tilt (2.1711724e-09 2.9004449e-06 -1.6118158e-08) triclinic box = (-3.0923814 -1.7853874 -2.4512836) to (3.0923814 1.7853874 2.4512836) with tilt (2.1711724e-09 2.9004449e-06 -1.612219e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096239 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201516 estimated relative force accuracy = 3.6744502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.013605946 -4.3281202 1165.6505 1165.6231 -594.58637 -0.00030627649 -0.032856547 0.0017618467 -99.808824 1150.4076 1150.3805 -586.81113 -0.0003022714 -0.03242689 0.0017388075 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931547 -1.7853874 -2.4512836) to (3.0931547 1.7853874 2.4512836) with tilt (2.1711724e-09 2.9004449e-06 -1.612219e-08) triclinic box = (-3.0931547 -1.7858338 -2.4512836) to (3.0931547 1.7858338 2.4512836) with tilt (2.1711724e-09 2.9004449e-06 -1.612219e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1711724e-09 2.9004449e-06 -1.612219e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9004449e-06 -1.612219e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.612219e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095061 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220576 estimated relative force accuracy = 3.6757284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.004161216 -4.32812 272.68189 272.67391 -1884.5029 0.0041370847 -0.029650217 0.0019031927 -99.808819 269.1161 269.10823 -1859.8597 0.0040829851 -0.029262489 0.0018783052 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.093928 -1.7858338 -2.4518966) to (3.093928 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.093928 -1.7862803 -2.4518966) to (3.093928 1.7862803 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.093928 -1.7862803 -2.4525095) to (3.093928 1.7862803 2.4525095) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.093928 -1.7862803 -2.4525095) to (3.093928 1.7862803 2.4525095) with tilt (2.1722582e-09 2.9011702e-06 -1.6126221e-08) triclinic box = (-3.093928 -1.7862803 -2.4525095) to (3.093928 1.7862803 2.4525095) with tilt (2.1722582e-09 2.9018955e-06 -1.6126221e-08) triclinic box = (-3.093928 -1.7862803 -2.4525095) to (3.093928 1.7862803 2.4525095) with tilt (2.1722582e-09 2.9018955e-06 -1.6130253e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093884 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210011 estimated relative force accuracy = 3.6770086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.0085981779 -4.3281139 -615.98932 -615.99641 -3169.3249 0.00085664252 0.0029008834 0.00039387717 -99.808679 -607.93419 -607.94119 -3127.8804 0.00084544044 0.0028629494 0.00038872655 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0947013 -1.7862803 -2.4525095) to (3.0947013 1.7862803 2.4525095) with tilt (2.1722582e-09 2.9018955e-06 -1.6130253e-08) triclinic box = (-3.0947013 -1.7867268 -2.4525095) to (3.0947013 1.7867268 2.4525095) with tilt (2.1722582e-09 2.9018955e-06 -1.6130253e-08) triclinic box = (-3.0947013 -1.7867268 -2.4531225) to (3.0947013 1.7867268 2.4531225) with tilt (2.1722582e-09 2.9018955e-06 -1.6130253e-08) triclinic box = (-3.0947013 -1.7867268 -2.4531225) to (3.0947013 1.7867268 2.4531225) with tilt (2.1728012e-09 2.9018955e-06 -1.6130253e-08) triclinic box = (-3.0947013 -1.7867268 -2.4531225) to (3.0947013 1.7867268 2.4531225) with tilt (2.1728012e-09 2.9026208e-06 -1.6130253e-08) triclinic box = (-3.0947013 -1.7867268 -2.4531225) to (3.0947013 1.7867268 2.4531225) with tilt (2.1728012e-09 2.9026208e-06 -1.6134284e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092707 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214269 estimated relative force accuracy = 3.678291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.019698078 -4.3281037 -1500.3257 -1500.3114 -4449.8414 0.0039819344 -0.021832046 0.0034575393 -99.808444 -1480.7063 -1480.6922 -4391.652 0.0039298637 -0.021546554 0.003412326 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0954746 -1.7867268 -2.4531225) to (3.0954746 1.7867268 2.4531225) with tilt (2.1728012e-09 2.9026208e-06 -1.6134284e-08) triclinic box = (-3.0954746 -1.7871732 -2.4531225) to (3.0954746 1.7871732 2.4531225) with tilt (2.1728012e-09 2.9026208e-06 -1.6134284e-08) triclinic box = (-3.0954746 -1.7871732 -2.4537355) to (3.0954746 1.7871732 2.4537355) with tilt (2.1728012e-09 2.9026208e-06 -1.6134284e-08) triclinic box = (-3.0954746 -1.7871732 -2.4537355) to (3.0954746 1.7871732 2.4537355) with tilt (2.1733441e-09 2.9026208e-06 -1.6134284e-08) triclinic box = (-3.0954746 -1.7871732 -2.4537355) to (3.0954746 1.7871732 2.4537355) with tilt (2.1733441e-09 2.9033461e-06 -1.6134284e-08) triclinic box = (-3.0954746 -1.7871732 -2.4537355) to (3.0954746 1.7871732 2.4537355) with tilt (2.1733441e-09 2.9033461e-06 -1.6138316e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091531 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218535 estimated relative force accuracy = 3.6795754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.030798358 -4.328088 -2379.9009 -2379.915 -5726.4556 0.00074401437 -0.022564129 0.00086667944 -99.808082 -2348.7796 -2348.7934 -5651.5723 0.0007342851 -0.022269064 0.00085534611 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962479 -1.7871732 -2.4537355) to (3.0962479 1.7871732 2.4537355) with tilt (2.1733441e-09 2.9033461e-06 -1.6138316e-08) triclinic box = (-3.0962479 -1.7876197 -2.4537355) to (3.0962479 1.7876197 2.4537355) with tilt (2.1733441e-09 2.9033461e-06 -1.6138316e-08) triclinic box = (-3.0962479 -1.7876197 -2.4543485) to (3.0962479 1.7876197 2.4543485) with tilt (2.1733441e-09 2.9033461e-06 -1.6138316e-08) triclinic box = (-3.0962479 -1.7876197 -2.4543485) to (3.0962479 1.7876197 2.4543485) with tilt (2.173887e-09 2.9033461e-06 -1.6138316e-08) triclinic box = (-3.0962479 -1.7876197 -2.4543485) to (3.0962479 1.7876197 2.4543485) with tilt (2.173887e-09 2.9040714e-06 -1.6138316e-08) triclinic box = (-3.0962479 -1.7876197 -2.4543485) to (3.0962479 1.7876197 2.4543485) with tilt (2.173887e-09 2.9040714e-06 -1.6142347e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090354 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222807 estimated relative force accuracy = 3.6808619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.041899878 -4.3280604 -3251.2656 -3251.2727 -6997.188 -0.0046809956 -0.024865668 -0.0015206511 -99.807445 -3208.7497 -3208.7566 -6905.6876 -0.0046197835 -0.024540506 -0.001500766 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970212 -1.7876197 -2.4543485) to (3.0970212 1.7876197 2.4543485) with tilt (2.173887e-09 2.9040714e-06 -1.6142347e-08) triclinic box = (-3.0970212 -1.7880661 -2.4543485) to (3.0970212 1.7880661 2.4543485) with tilt (2.173887e-09 2.9040714e-06 -1.6142347e-08) triclinic box = (-3.0970212 -1.7880661 -2.4549614) to (3.0970212 1.7880661 2.4549614) with tilt (2.173887e-09 2.9040714e-06 -1.6142347e-08) triclinic box = (-3.0970212 -1.7880661 -2.4549614) to (3.0970212 1.7880661 2.4549614) with tilt (2.1744299e-09 2.9040714e-06 -1.6142347e-08) triclinic box = (-3.0970212 -1.7880661 -2.4549614) to (3.0970212 1.7880661 2.4549614) with tilt (2.1744299e-09 2.9047967e-06 -1.6142347e-08) triclinic box = (-3.0970212 -1.7880661 -2.4549614) to (3.0970212 1.7880661 2.4549614) with tilt (2.1744299e-09 2.9047967e-06 -1.6146379e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089178 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227086 estimated relative force accuracy = 3.6821505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.05299666 -4.3280319 -4121.576 -4121.5801 -8264.7492 0.0019122541 -0.019153229 0.0037456138 -99.806788 -4067.6793 -4067.6833 -8156.6732 0.001887248 -0.018902767 0.0036966334 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0977945 -1.7880661 -2.4549614) to (3.0977945 1.7880661 2.4549614) with tilt (2.1744299e-09 2.9047967e-06 -1.6146379e-08) triclinic box = (-3.0977945 -1.7885126 -2.4549614) to (3.0977945 1.7885126 2.4549614) with tilt (2.1744299e-09 2.9047967e-06 -1.6146379e-08) triclinic box = (-3.0977945 -1.7885126 -2.4555744) to (3.0977945 1.7885126 2.4555744) with tilt (2.1744299e-09 2.9047967e-06 -1.6146379e-08) triclinic box = (-3.0977945 -1.7885126 -2.4555744) to (3.0977945 1.7885126 2.4555744) with tilt (2.1749729e-09 2.9047967e-06 -1.6146379e-08) triclinic box = (-3.0977945 -1.7885126 -2.4555744) to (3.0977945 1.7885126 2.4555744) with tilt (2.1749729e-09 2.905522e-06 -1.6146379e-08) triclinic box = (-3.0977945 -1.7885126 -2.4555744) to (3.0977945 1.7885126 2.4555744) with tilt (2.1749729e-09 2.905522e-06 -1.615041e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088001 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231372 estimated relative force accuracy = 3.6834412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.064095476 -4.328002 -4987.9032 -4987.8897 -9529.1136 0.0005214141 -0.02308019 0.00016295566 -99.806099 -4922.6778 -4922.6644 -9404.5039 0.00051459571 -0.022778376 0.00016082473 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985677 -1.7885126 -2.4555744) to (3.0985677 1.7885126 2.4555744) with tilt (2.1749729e-09 2.905522e-06 -1.615041e-08) triclinic box = (-3.0985677 -1.7889591 -2.4555744) to (3.0985677 1.7889591 2.4555744) with tilt (2.1749729e-09 2.905522e-06 -1.615041e-08) triclinic box = (-3.0985677 -1.7889591 -2.4561874) to (3.0985677 1.7889591 2.4561874) with tilt (2.1749729e-09 2.905522e-06 -1.615041e-08) triclinic box = (-3.0985677 -1.7889591 -2.4561874) to (3.0985677 1.7889591 2.4561874) with tilt (2.1755158e-09 2.905522e-06 -1.615041e-08) triclinic box = (-3.0985677 -1.7889591 -2.4561874) to (3.0985677 1.7889591 2.4561874) with tilt (2.1755158e-09 2.9062473e-06 -1.615041e-08) triclinic box = (-3.0985677 -1.7889591 -2.4561874) to (3.0985677 1.7889591 2.4561874) with tilt (2.1755158e-09 2.9062473e-06 -1.6154442e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086825 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235664 estimated relative force accuracy = 3.684734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.075193825 -4.3279675 -5849.5095 -5849.5271 -10789.692 -0.00016520972 -0.035427936 0.00040421193 -99.805303 -5773.0171 -5773.0344 -10648.598 -0.00016304931 -0.034964655 0.00039892616 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.099341 -1.7889591 -2.4561874) to (3.099341 1.7889591 2.4561874) with tilt (2.1755158e-09 2.9062473e-06 -1.6154442e-08) triclinic box = (-3.099341 -1.7894055 -2.4561874) to (3.099341 1.7894055 2.4561874) with tilt (2.1755158e-09 2.9062473e-06 -1.6154442e-08) triclinic box = (-3.099341 -1.7894055 -2.4568004) to (3.099341 1.7894055 2.4568004) with tilt (2.1755158e-09 2.9062473e-06 -1.6154442e-08) triclinic box = (-3.099341 -1.7894055 -2.4568004) to (3.099341 1.7894055 2.4568004) with tilt (2.1760587e-09 2.9062473e-06 -1.6154442e-08) triclinic box = (-3.099341 -1.7894055 -2.4568004) to (3.099341 1.7894055 2.4568004) with tilt (2.1760587e-09 2.9069726e-06 -1.6154442e-08) triclinic box = (-3.099341 -1.7894055 -2.4568004) to (3.099341 1.7894055 2.4568004) with tilt (2.1760587e-09 2.9069726e-06 -1.6158474e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085649 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012239964 estimated relative force accuracy = 3.6860289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.086291048 -4.3279259 -6706.3444 -6706.3206 -12045.525 3.5450787e-05 -0.027007644 0.0016612792 -99.804343 -6618.6473 -6618.6238 -11888.009 3.4987206e-05 -0.026654472 0.0016395551 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001143 -1.7894055 -2.4568004) to (3.1001143 1.7894055 2.4568004) with tilt (2.1760587e-09 2.9069726e-06 -1.6158474e-08) triclinic box = (-3.1001143 -1.789852 -2.4568004) to (3.1001143 1.789852 2.4568004) with tilt (2.1760587e-09 2.9069726e-06 -1.6158474e-08) triclinic box = (-3.1001143 -1.789852 -2.4574133) to (3.1001143 1.789852 2.4574133) with tilt (2.1760587e-09 2.9069726e-06 -1.6158474e-08) triclinic box = (-3.1001143 -1.789852 -2.4574133) to (3.1001143 1.789852 2.4574133) with tilt (2.1766017e-09 2.9069726e-06 -1.6158474e-08) triclinic box = (-3.1001143 -1.789852 -2.4574133) to (3.1001143 1.789852 2.4574133) with tilt (2.1766017e-09 2.9076979e-06 -1.6158474e-08) triclinic box = (-3.1001143 -1.789852 -2.4574133) to (3.1001143 1.789852 2.4574133) with tilt (2.1766017e-09 2.9076979e-06 -1.6162505e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084474 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244271 estimated relative force accuracy = 3.6873259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.097387081 -4.3278802 -7559.4044 -7559.4084 -13297.422 -0.0016133208 -0.030217207 0.00022317517 -99.803289 -7460.5521 -7460.5561 -13123.535 -0.0015922238 -0.029822065 0.00022025676 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1008876 -1.789852 -2.4574133) to (3.1008876 1.789852 2.4574133) with tilt (2.1766017e-09 2.9076979e-06 -1.6162505e-08) triclinic box = (-3.1008876 -1.7902984 -2.4574133) to (3.1008876 1.7902984 2.4574133) with tilt (2.1766017e-09 2.9076979e-06 -1.6162505e-08) triclinic box = (-3.1008876 -1.7902984 -2.4580263) to (3.1008876 1.7902984 2.4580263) with tilt (2.1766017e-09 2.9076979e-06 -1.6162505e-08) triclinic box = (-3.1008876 -1.7902984 -2.4580263) to (3.1008876 1.7902984 2.4580263) with tilt (2.1771446e-09 2.9076979e-06 -1.6162505e-08) triclinic box = (-3.1008876 -1.7902984 -2.4580263) to (3.1008876 1.7902984 2.4580263) with tilt (2.1771446e-09 2.9084232e-06 -1.6162505e-08) triclinic box = (-3.1008876 -1.7902984 -2.4580263) to (3.1008876 1.7902984 2.4580263) with tilt (2.1771446e-09 2.9084232e-06 -1.6166537e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083298 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248585 estimated relative force accuracy = 3.6886249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.10848359 -4.3278295 -8407.5104 -8407.4969 -14545.341 -0.00034881736 -0.026262419 -0.0017089374 -99.80212 -8297.5676 -8297.5543 -14355.135 -0.00034425597 -0.025918992 -0.00168659 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016609 -1.7902984 -2.4580263) to (3.1016609 1.7902984 2.4580263) with tilt (2.1771446e-09 2.9084232e-06 -1.6166537e-08) triclinic box = (-3.1016609 -1.7907449 -2.4580263) to (3.1016609 1.7907449 2.4580263) with tilt (2.1771446e-09 2.9084232e-06 -1.6166537e-08) triclinic box = (-3.1016609 -1.7907449 -2.4586393) to (3.1016609 1.7907449 2.4586393) with tilt (2.1771446e-09 2.9084232e-06 -1.6166537e-08) triclinic box = (-3.1016609 -1.7907449 -2.4586393) to (3.1016609 1.7907449 2.4586393) with tilt (2.1776875e-09 2.9084232e-06 -1.6166537e-08) triclinic box = (-3.1016609 -1.7907449 -2.4586393) to (3.1016609 1.7907449 2.4586393) with tilt (2.1776875e-09 2.9091484e-06 -1.6166537e-08) triclinic box = (-3.1016609 -1.7907449 -2.4586393) to (3.1016609 1.7907449 2.4586393) with tilt (2.1776875e-09 2.9091484e-06 -1.6170568e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082122 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252905 estimated relative force accuracy = 3.6899261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.11958012 -4.3277747 -9251.5478 -9251.5786 -15789.51 0.0018715071 -0.022285219 -0.0052630813 -99.800857 -9130.5678 -9130.5982 -15583.034 0.0018470339 -0.021993802 -0.0051942574 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024342 -1.7907449 -2.4586393) to (3.1024342 1.7907449 2.4586393) with tilt (2.1776875e-09 2.9091484e-06 -1.6170568e-08) triclinic box = (-3.1024342 -1.7911913 -2.4586393) to (3.1024342 1.7911913 2.4586393) with tilt (2.1776875e-09 2.9091484e-06 -1.6170568e-08) triclinic box = (-3.1024342 -1.7911913 -2.4592522) to (3.1024342 1.7911913 2.4592522) with tilt (2.1776875e-09 2.9091484e-06 -1.6170568e-08) triclinic box = (-3.1024342 -1.7911913 -2.4592522) to (3.1024342 1.7911913 2.4592522) with tilt (2.1782304e-09 2.9091484e-06 -1.6170568e-08) triclinic box = (-3.1024342 -1.7911913 -2.4592522) to (3.1024342 1.7911913 2.4592522) with tilt (2.1782304e-09 2.9098737e-06 -1.6170568e-08) triclinic box = (-3.1024342 -1.7911913 -2.4592522) to (3.1024342 1.7911913 2.4592522) with tilt (2.1782304e-09 2.9098737e-06 -1.61746e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080947 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257233 estimated relative force accuracy = 3.6912293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.13067433 -4.3277126 -10090.841 -10090.768 -17029.294 0.00038560781 -0.018381758 0.0045791583 -99.799424 -9958.8861 -9958.8137 -16806.606 0.00038056532 -0.018141385 0.0045192778 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1032075 -1.7911913 -2.4592522) to (3.1032075 1.7911913 2.4592522) with tilt (2.1782304e-09 2.9098737e-06 -1.61746e-08) triclinic box = (-3.1032075 -1.7916378 -2.4592522) to (3.1032075 1.7916378 2.4592522) with tilt (2.1782304e-09 2.9098737e-06 -1.61746e-08) triclinic box = (-3.1032075 -1.7916378 -2.4598652) to (3.1032075 1.7916378 2.4598652) with tilt (2.1782304e-09 2.9098737e-06 -1.61746e-08) triclinic box = (-3.1032075 -1.7916378 -2.4598652) to (3.1032075 1.7916378 2.4598652) with tilt (2.1787734e-09 2.9098737e-06 -1.61746e-08) triclinic box = (-3.1032075 -1.7916378 -2.4598652) to (3.1032075 1.7916378 2.4598652) with tilt (2.1787734e-09 2.910599e-06 -1.61746e-08) triclinic box = (-3.1032075 -1.7916378 -2.4598652) to (3.1032075 1.7916378 2.4598652) with tilt (2.1787734e-09 2.910599e-06 -1.6178631e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079772 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261567 estimated relative force accuracy = 3.6925346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.14176737 -4.3276479 -10926.038 -10926.016 -18265.031 0.0003967462 -0.038726692 -0.0013737672 -99.797931 -10783.161 -10783.139 -18026.184 0.00039155805 -0.038220273 -0.0013558028 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1039808 -1.7916378 -2.4598652) to (3.1039808 1.7916378 2.4598652) with tilt (2.1787734e-09 2.910599e-06 -1.6178631e-08) triclinic box = (-3.1039808 -1.7920843 -2.4598652) to (3.1039808 1.7920843 2.4598652) with tilt (2.1787734e-09 2.910599e-06 -1.6178631e-08) triclinic box = (-3.1039808 -1.7920843 -2.4604782) to (3.1039808 1.7920843 2.4604782) with tilt (2.1787734e-09 2.910599e-06 -1.6178631e-08) triclinic box = (-3.1039808 -1.7920843 -2.4604782) to (3.1039808 1.7920843 2.4604782) with tilt (2.1793163e-09 2.910599e-06 -1.6178631e-08) triclinic box = (-3.1039808 -1.7920843 -2.4604782) to (3.1039808 1.7920843 2.4604782) with tilt (2.1793163e-09 2.9113243e-06 -1.6178631e-08) triclinic box = (-3.1039808 -1.7920843 -2.4604782) to (3.1039808 1.7920843 2.4604782) with tilt (2.1793163e-09 2.9113243e-06 -1.6182663e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078597 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265909 estimated relative force accuracy = 3.693842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.15286203 -4.3275756 -11756.382 -11756.34 -19497.249 -0.00048539424 -0.026197787 -0.007340629 -99.796266 -11602.647 -11602.605 -19242.289 -0.00047904687 -0.025855206 -0.0072446376 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047541 -1.7920843 -2.4604782) to (3.1047541 1.7920843 2.4604782) with tilt (2.1793163e-09 2.9113243e-06 -1.6182663e-08) triclinic box = (-3.1047541 -1.7925307 -2.4604782) to (3.1047541 1.7925307 2.4604782) with tilt (2.1793163e-09 2.9113243e-06 -1.6182663e-08) triclinic box = (-3.1047541 -1.7925307 -2.4610912) to (3.1047541 1.7925307 2.4610912) with tilt (2.1793163e-09 2.9113243e-06 -1.6182663e-08) triclinic box = (-3.1047541 -1.7925307 -2.4610912) to (3.1047541 1.7925307 2.4610912) with tilt (2.1798592e-09 2.9113243e-06 -1.6182663e-08) triclinic box = (-3.1047541 -1.7925307 -2.4610912) to (3.1047541 1.7925307 2.4610912) with tilt (2.1798592e-09 2.9120496e-06 -1.6182663e-08) triclinic box = (-3.1047541 -1.7925307 -2.4610912) to (3.1047541 1.7925307 2.4610912) with tilt (2.1798592e-09 2.9120496e-06 -1.6186694e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077422 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270257 estimated relative force accuracy = 3.6951515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.16395555 -4.3275013 -12582.788 -12582.823 -20725.033 0.0016992871 -0.027494864 0.0021482932 -99.794552 -12418.247 -12418.281 -20454.017 0.0016770659 -0.027135321 0.0021202006 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1055273 -1.7925307 -2.4610912) to (3.1055273 1.7925307 2.4610912) with tilt (2.1798592e-09 2.9120496e-06 -1.6186694e-08) triclinic box = (-3.1055273 -1.7929772 -2.4610912) to (3.1055273 1.7929772 2.4610912) with tilt (2.1798592e-09 2.9120496e-06 -1.6186694e-08) triclinic box = (-3.1055273 -1.7929772 -2.4617041) to (3.1055273 1.7929772 2.4617041) with tilt (2.1798592e-09 2.9120496e-06 -1.6186694e-08) triclinic box = (-3.1055273 -1.7929772 -2.4617041) to (3.1055273 1.7929772 2.4617041) with tilt (2.1804022e-09 2.9120496e-06 -1.6186694e-08) triclinic box = (-3.1055273 -1.7929772 -2.4617041) to (3.1055273 1.7929772 2.4617041) with tilt (2.1804022e-09 2.9127749e-06 -1.6186694e-08) triclinic box = (-3.1055273 -1.7929772 -2.4617041) to (3.1055273 1.7929772 2.4617041) with tilt (2.1804022e-09 2.9127749e-06 -1.6190726e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076247 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274612 estimated relative force accuracy = 3.696463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.175047 -4.3274216 -13405.19 -13405.18 -21948.871 -0.0029017515 -0.03791646 0.0038294687 -99.792715 -13229.894 -13229.884 -21661.852 -0.002863806 -0.037420637 0.0037793917 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063006 -1.7929772 -2.4617041) to (3.1063006 1.7929772 2.4617041) with tilt (2.1804022e-09 2.9127749e-06 -1.6190726e-08) triclinic box = (-3.1063006 -1.7934236 -2.4617041) to (3.1063006 1.7934236 2.4617041) with tilt (2.1804022e-09 2.9127749e-06 -1.6190726e-08) triclinic box = (-3.1063006 -1.7934236 -2.4623171) to (3.1063006 1.7934236 2.4623171) with tilt (2.1804022e-09 2.9127749e-06 -1.6190726e-08) triclinic box = (-3.1063006 -1.7934236 -2.4623171) to (3.1063006 1.7934236 2.4623171) with tilt (2.1809451e-09 2.9127749e-06 -1.6190726e-08) triclinic box = (-3.1063006 -1.7934236 -2.4623171) to (3.1063006 1.7934236 2.4623171) with tilt (2.1809451e-09 2.9135002e-06 -1.6190726e-08) triclinic box = (-3.1063006 -1.7934236 -2.4623171) to (3.1063006 1.7934236 2.4623171) with tilt (2.1809451e-09 2.9135002e-06 -1.6194758e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075073 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278974 estimated relative force accuracy = 3.6977766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.18613894 -4.3273323 -14222.772 -14222.787 -23168.737 0.0010818139 -0.023721842 0.0028332244 -99.790655 -14036.784 -14036.799 -22865.766 0.0010676673 -0.023411638 0.0027961751 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070739 -1.7934236 -2.4623171) to (3.1070739 1.7934236 2.4623171) with tilt (2.1809451e-09 2.9135002e-06 -1.6194758e-08) triclinic box = (-3.1070739 -1.7938701 -2.4623171) to (3.1070739 1.7938701 2.4623171) with tilt (2.1809451e-09 2.9135002e-06 -1.6194758e-08) triclinic box = (-3.1070739 -1.7938701 -2.4629301) to (3.1070739 1.7938701 2.4629301) with tilt (2.1809451e-09 2.9135002e-06 -1.6194758e-08) triclinic box = (-3.1070739 -1.7938701 -2.4629301) to (3.1070739 1.7938701 2.4629301) with tilt (2.181488e-09 2.9135002e-06 -1.6194758e-08) triclinic box = (-3.1070739 -1.7938701 -2.4629301) to (3.1070739 1.7938701 2.4629301) with tilt (2.181488e-09 2.9142255e-06 -1.6194758e-08) triclinic box = (-3.1070739 -1.7938701 -2.4629301) to (3.1070739 1.7938701 2.4629301) with tilt (2.181488e-09 2.9142255e-06 -1.6198789e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073898 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283343 estimated relative force accuracy = 3.6990924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.19723164 -4.3272461 -15036.672 -15036.638 -24385.465 -0.00068035241 -0.0063167375 -0.0019908462 -99.788666 -14840.042 -14840.008 -24066.582 -0.00067145563 -0.0062341352 -0.0019648124 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078472 -1.7938701 -2.4629301) to (3.1078472 1.7938701 2.4629301) with tilt (2.181488e-09 2.9142255e-06 -1.6198789e-08) triclinic box = (-3.1078472 -1.7943166 -2.4629301) to (3.1078472 1.7943166 2.4629301) with tilt (2.181488e-09 2.9142255e-06 -1.6198789e-08) triclinic box = (-3.1078472 -1.7943166 -2.4635431) to (3.1078472 1.7943166 2.4635431) with tilt (2.181488e-09 2.9142255e-06 -1.6198789e-08) triclinic box = (-3.1078472 -1.7943166 -2.4635431) to (3.1078472 1.7943166 2.4635431) with tilt (2.182031e-09 2.9142255e-06 -1.6198789e-08) triclinic box = (-3.1078472 -1.7943166 -2.4635431) to (3.1078472 1.7943166 2.4635431) with tilt (2.182031e-09 2.9149508e-06 -1.6198789e-08) triclinic box = (-3.1078472 -1.7943166 -2.4635431) to (3.1078472 1.7943166 2.4635431) with tilt (2.182031e-09 2.9149508e-06 -1.6202821e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072724 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287719 estimated relative force accuracy = 3.7004102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.20832197 -4.3271496 -15846.044 -15846.006 -25597.155 0.001528927 -0.041057824 -0.006669135 -99.78644 -15638.83 -15638.792 -25262.428 0.0015089337 -0.040520922 -0.0065819245 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1086205 -1.7943166 -2.4635431) to (3.1086205 1.7943166 2.4635431) with tilt (2.182031e-09 2.9149508e-06 -1.6202821e-08) triclinic box = (-3.1086205 -1.794763 -2.4635431) to (3.1086205 1.794763 2.4635431) with tilt (2.182031e-09 2.9149508e-06 -1.6202821e-08) triclinic box = (-3.1086205 -1.794763 -2.464156) to (3.1086205 1.794763 2.464156) with tilt (2.182031e-09 2.9149508e-06 -1.6202821e-08) triclinic box = (-3.1086205 -1.794763 -2.464156) to (3.1086205 1.794763 2.464156) with tilt (2.1825739e-09 2.9149508e-06 -1.6202821e-08) triclinic box = (-3.1086205 -1.794763 -2.464156) to (3.1086205 1.794763 2.464156) with tilt (2.1825739e-09 2.9156761e-06 -1.6202821e-08) triclinic box = (-3.1086205 -1.794763 -2.464156) to (3.1086205 1.794763 2.464156) with tilt (2.1825739e-09 2.9156761e-06 -1.6206852e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107155 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012292102 estimated relative force accuracy = 3.70173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 719 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0.21941171 -4.327046 -16650.798 -16650.777 -26805.136 -0.0011247853 -0.025335907 0.00071461491 -99.784051 -16433.06 -16433.039 -26454.613 -0.0011100768 -0.025004596 0.00070527008 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 440.5451277723759631 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0931547 -1.794763 -2.464156) to (3.0931547 1.794763 2.464156) with tilt (2.1825739e-09 2.9156761e-06 -1.6206852e-08) triclinic box = (-3.0931547 -1.7858338 -2.464156) to (3.0931547 1.7858338 2.464156) with tilt (2.1825739e-09 2.9156761e-06 -1.6206852e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1825739e-09 2.9156761e-06 -1.6206852e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9156761e-06 -1.6206852e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6206852e-08) triclinic box = (-3.0931547 -1.7858338 -2.4518966) to (3.0931547 1.7858338 2.4518966) with tilt (2.1717153e-09 2.9011702e-06 -1.6126221e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095061 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220576 estimated relative force accuracy = 3.6757284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 719 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 719 0 -4.32812 272.68189 272.67391 -1884.5029 0.0041370871 -0.029650216 0.0019031961 -99.808819 269.1161 269.10823 -1859.8597 0.0040829875 -0.029262488 0.0018783085 722 0 -4.3281205 293.58188 293.58446 -1722.2852 -0.0015730556 -0.036157795 0.0025889061 -99.808829 289.74279 289.74534 -1699.7633 -0.0015524852 -0.035684969 0.0025550517 Loop time of 0.00945939 on 1 procs for 3 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8088193411136 -99.8088294973541 -99.8088294973541 Force two-norm initial, final = 3.0007799 2.7638657 Force max component initial, final = 2.9398988 2.6869559 Final line search alpha, max atom move = 9.086142e-09 2.4414063e-08 Iterations, force evaluations = 3 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020376 | 0.0020376 | 0.0020376 | 0.0 | 21.54 Bond | 6.31e-06 | 6.31e-06 | 6.31e-06 | 0.0 | 0.07 Kspace | 0.0025378 | 0.0025378 | 0.0025378 | 0.0 | 26.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022549 | 0.00022549 | 0.00022549 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.748e-06 | 2.748e-06 | 2.748e-06 | 0.0 | 0.03 Other | | 0.00465 | | | 49.15 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095121 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205529 estimated relative force accuracy = 3.6756589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 722 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 722 0.0045682118 -4.3281205 293.58178 293.58437 -1722.8992 -0.001573053 -0.036183788 0.0025898687 -99.808829 289.74269 289.74524 -1700.3693 -0.0015524826 -0.035710622 0.0025560017 727 0.0036270829 -4.3281204 287.99157 287.99718 -1779.6451 0.001309141 -0.046007435 -0.00031427214 -99.808829 284.22558 284.23112 -1756.3731 0.0012920218 -0.045405808 -0.00031016249 Loop time of 0.00166639 on 1 procs for 5 steps with 10 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 = -99.8088294982682 -99.8088267670018 -99.8088294152401 Force two-norm initial, final = 0.24163924 0.23028621 Force max component initial, final = 0.10534547 0.083642519 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00066427 | 0.00066427 | 0.00066427 | 0.0 | 39.86 Bond | 2.193e-06 | 2.193e-06 | 2.193e-06 | 0.0 | 0.13 Kspace | 0.00088202 | 0.00088202 | 0.00088202 | 0.0 | 52.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3776e-05 | 8.3776e-05 | 8.3776e-05 | 0.0 | 5.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.413e-05 | | | 2.05 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-3.0777122 -1.7858473 -2.451774) to (3.0777122 1.7858473 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0777122 -1.7769181 -2.451774) to (3.0777122 1.7769181 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0777122 -1.7769181 -2.4395151) to (3.0777122 1.7769181 2.4395151) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0777122 -1.7769181 -2.4395151) to (3.0777122 1.7769181 2.4395151) with tilt (2.4101816e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0777122 -1.7769181 -2.4395151) to (3.0777122 1.7769181 2.4395151) with tilt (2.4101816e-09 2.8799225e-06 -1.5997033e-08) triclinic box = (-3.0777122 -1.7769181 -2.4395151) to (3.0777122 1.7769181 2.4395151) with tilt (2.4101816e-09 2.8799225e-06 -1.5917047e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118693 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012121976 estimated relative force accuracy = 3.650497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.22577438 -4.32712 19053.694 19053.743 24828.281 -0.00085128492 -0.019663253 0.001449405 -99.785757 18804.534 18804.582 24503.608 -0.00084015289 -0.019406122 0.0014304515 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784855 -1.7769181 -2.4395151) to (3.0784855 1.7769181 2.4395151) with tilt (2.4101816e-09 2.8799225e-06 -1.5917047e-08) triclinic box = (-3.0784855 -1.7773645 -2.4395151) to (3.0784855 1.7773645 2.4395151) with tilt (2.4101816e-09 2.8799225e-06 -1.5917047e-08) triclinic box = (-3.0784855 -1.7773645 -2.440128) to (3.0784855 1.7773645 2.440128) with tilt (2.4101816e-09 2.8799225e-06 -1.5917047e-08) triclinic box = (-3.0784855 -1.7773645 -2.440128) to (3.0784855 1.7773645 2.440128) with tilt (2.4107871e-09 2.8799225e-06 -1.5917047e-08) triclinic box = (-3.0784855 -1.7773645 -2.440128) to (3.0784855 1.7773645 2.440128) with tilt (2.4107871e-09 2.8806461e-06 -1.5917047e-08) triclinic box = (-3.0784855 -1.7773645 -2.440128) to (3.0784855 1.7773645 2.440128) with tilt (2.4107871e-09 2.8806461e-06 -1.5921047e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117513 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012126087 estimated relative force accuracy = 3.6517351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.2146611 -4.3271992 18078.427 18078.409 23458.171 0.0034315026 -0.023498938 0.0034461341 -99.787584 17842.02 17842.003 23151.415 0.0033866297 -0.023191648 0.0034010699 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792588 -1.7773645 -2.440128) to (3.0792588 1.7773645 2.440128) with tilt (2.4107871e-09 2.8806461e-06 -1.5921047e-08) triclinic box = (-3.0792588 -1.777811 -2.440128) to (3.0792588 1.777811 2.440128) with tilt (2.4107871e-09 2.8806461e-06 -1.5921047e-08) triclinic box = (-3.0792588 -1.777811 -2.440741) to (3.0792588 1.777811 2.440741) with tilt (2.4107871e-09 2.8806461e-06 -1.5921047e-08) triclinic box = (-3.0792588 -1.777811 -2.440741) to (3.0792588 1.777811 2.440741) with tilt (2.4113927e-09 2.8806461e-06 -1.5921047e-08) triclinic box = (-3.0792588 -1.777811 -2.440741) to (3.0792588 1.777811 2.440741) with tilt (2.4113927e-09 2.8813697e-06 -1.5921047e-08) triclinic box = (-3.0792588 -1.777811 -2.440741) to (3.0792588 1.777811 2.440741) with tilt (2.4113927e-09 2.8813697e-06 -1.5925046e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116333 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130205 estimated relative force accuracy = 3.6529754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.20354843 -4.3272982 17097.704 17097.657 22090.252 -0.0026540019 -0.033942628 -0.0017373221 -99.789867 16874.122 16874.075 21801.384 -0.0026192962 -0.033498769 -0.0017146036 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800321 -1.777811 -2.440741) to (3.0800321 1.777811 2.440741) with tilt (2.4113927e-09 2.8813697e-06 -1.5925046e-08) triclinic box = (-3.0800321 -1.7782575 -2.440741) to (3.0800321 1.7782575 2.440741) with tilt (2.4113927e-09 2.8813697e-06 -1.5925046e-08) triclinic box = (-3.0800321 -1.7782575 -2.4413539) to (3.0800321 1.7782575 2.4413539) with tilt (2.4113927e-09 2.8813697e-06 -1.5925046e-08) triclinic box = (-3.0800321 -1.7782575 -2.4413539) to (3.0800321 1.7782575 2.4413539) with tilt (2.4119983e-09 2.8813697e-06 -1.5925046e-08) triclinic box = (-3.0800321 -1.7782575 -2.4413539) to (3.0800321 1.7782575 2.4413539) with tilt (2.4119983e-09 2.8820933e-06 -1.5925046e-08) triclinic box = (-3.0800321 -1.7782575 -2.4413539) to (3.0800321 1.7782575 2.4413539) with tilt (2.4119983e-09 2.8820933e-06 -1.5929045e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115154 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134331 estimated relative force accuracy = 3.6542177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.19243651 -4.3273912 16122.393 16122.373 20726.123 -0.0019711324 -0.03070713 -0.0018914088 -99.792013 15911.564 15911.545 20455.093 -0.0019453564 -0.030305581 -0.0018666754 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0808054 -1.7782575 -2.4413539) to (3.0808054 1.7782575 2.4413539) with tilt (2.4119983e-09 2.8820933e-06 -1.5929045e-08) triclinic box = (-3.0808054 -1.7787039 -2.4413539) to (3.0808054 1.7787039 2.4413539) with tilt (2.4119983e-09 2.8820933e-06 -1.5929045e-08) triclinic box = (-3.0808054 -1.7787039 -2.4419669) to (3.0808054 1.7787039 2.4419669) with tilt (2.4119983e-09 2.8820933e-06 -1.5929045e-08) triclinic box = (-3.0808054 -1.7787039 -2.4419669) to (3.0808054 1.7787039 2.4419669) with tilt (2.4126038e-09 2.8820933e-06 -1.5929045e-08) triclinic box = (-3.0808054 -1.7787039 -2.4419669) to (3.0808054 1.7787039 2.4419669) with tilt (2.4126038e-09 2.8828169e-06 -1.5929045e-08) triclinic box = (-3.0808054 -1.7787039 -2.4419669) to (3.0808054 1.7787039 2.4419669) with tilt (2.4126038e-09 2.8828169e-06 -1.5933044e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113974 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138463 estimated relative force accuracy = 3.6554621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.18132581 -4.3274749 15152.539 15152.55 19367.08 0.00077002669 -0.040650478 0.00023318637 -99.793944 14954.394 14954.404 19113.822 0.00075995726 -0.040118902 0.00023013706 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815787 -1.7787039 -2.4419669) to (3.0815787 1.7787039 2.4419669) with tilt (2.4126038e-09 2.8828169e-06 -1.5933044e-08) triclinic box = (-3.0815787 -1.7791504 -2.4419669) to (3.0815787 1.7791504 2.4419669) with tilt (2.4126038e-09 2.8828169e-06 -1.5933044e-08) triclinic box = (-3.0815787 -1.7791504 -2.4425798) to (3.0815787 1.7791504 2.4425798) with tilt (2.4126038e-09 2.8828169e-06 -1.5933044e-08) triclinic box = (-3.0815787 -1.7791504 -2.4425798) to (3.0815787 1.7791504 2.4425798) with tilt (2.4132094e-09 2.8828169e-06 -1.5933044e-08) triclinic box = (-3.0815787 -1.7791504 -2.4425798) to (3.0815787 1.7791504 2.4425798) with tilt (2.4132094e-09 2.8835405e-06 -1.5933044e-08) triclinic box = (-3.0815787 -1.7791504 -2.4425798) to (3.0815787 1.7791504 2.4425798) with tilt (2.4132094e-09 2.8835405e-06 -1.5937044e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112794 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142602 estimated relative force accuracy = 3.6567086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.17021501 -4.327555 14187.25 14187.238 18012.861 0.0007499552 -0.0079439697 0.0028585447 -99.79579 14001.727 14001.715 17777.312 0.00074014824 -0.0078400885 0.0028211643 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823519 -1.7791504 -2.4425798) to (3.0823519 1.7791504 2.4425798) with tilt (2.4132094e-09 2.8835405e-06 -1.5937044e-08) triclinic box = (-3.0823519 -1.7795969 -2.4425798) to (3.0823519 1.7795969 2.4425798) with tilt (2.4132094e-09 2.8835405e-06 -1.5937044e-08) triclinic box = (-3.0823519 -1.7795969 -2.4431928) to (3.0823519 1.7795969 2.4431928) with tilt (2.4132094e-09 2.8835405e-06 -1.5937044e-08) triclinic box = (-3.0823519 -1.7795969 -2.4431928) to (3.0823519 1.7795969 2.4431928) with tilt (2.413815e-09 2.8835405e-06 -1.5937044e-08) triclinic box = (-3.0823519 -1.7795969 -2.4431928) to (3.0823519 1.7795969 2.4431928) with tilt (2.413815e-09 2.8842641e-06 -1.5937044e-08) triclinic box = (-3.0823519 -1.7795969 -2.4431928) to (3.0823519 1.7795969 2.4431928) with tilt (2.413815e-09 2.8842641e-06 -1.5941043e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111615 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146749 estimated relative force accuracy = 3.6579573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.15910406 -4.3276323 13226.567 13226.594 16662.572 0.00047163456 -0.025236407 0.0091194909 -99.797572 13053.607 13053.634 16444.68 0.00046546712 -0.024906397 0.0090002377 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0831252 -1.7795969 -2.4431928) to (3.0831252 1.7795969 2.4431928) with tilt (2.413815e-09 2.8842641e-06 -1.5941043e-08) triclinic box = (-3.0831252 -1.7800433 -2.4431928) to (3.0831252 1.7800433 2.4431928) with tilt (2.413815e-09 2.8842641e-06 -1.5941043e-08) triclinic box = (-3.0831252 -1.7800433 -2.4438057) to (3.0831252 1.7800433 2.4438057) with tilt (2.413815e-09 2.8842641e-06 -1.5941043e-08) triclinic box = (-3.0831252 -1.7800433 -2.4438057) to (3.0831252 1.7800433 2.4438057) with tilt (2.4144206e-09 2.8842641e-06 -1.5941043e-08) triclinic box = (-3.0831252 -1.7800433 -2.4438057) to (3.0831252 1.7800433 2.4438057) with tilt (2.4144206e-09 2.8849877e-06 -1.5941043e-08) triclinic box = (-3.0831252 -1.7800433 -2.4438057) to (3.0831252 1.7800433 2.4438057) with tilt (2.4144206e-09 2.8849877e-06 -1.5945042e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110436 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012150902 estimated relative force accuracy = 3.659208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.14799628 -4.3277015 12271.247 12271.217 15316.416 -0.00024948392 -0.035790466 0.0031226704 -99.799169 12110.779 12110.75 15116.127 -0.00024622149 -0.035322443 0.0030818361 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0838985 -1.7800433 -2.4438057) to (3.0838985 1.7800433 2.4438057) with tilt (2.4144206e-09 2.8849877e-06 -1.5945042e-08) triclinic box = (-3.0838985 -1.7804898 -2.4438057) to (3.0838985 1.7804898 2.4438057) with tilt (2.4144206e-09 2.8849877e-06 -1.5945042e-08) triclinic box = (-3.0838985 -1.7804898 -2.4444186) to (3.0838985 1.7804898 2.4444186) with tilt (2.4144206e-09 2.8849877e-06 -1.5945042e-08) triclinic box = (-3.0838985 -1.7804898 -2.4444186) to (3.0838985 1.7804898 2.4444186) with tilt (2.4150261e-09 2.8849877e-06 -1.5945042e-08) triclinic box = (-3.0838985 -1.7804898 -2.4444186) to (3.0838985 1.7804898 2.4444186) with tilt (2.4150261e-09 2.8857113e-06 -1.5945042e-08) triclinic box = (-3.0838985 -1.7804898 -2.4444186) to (3.0838985 1.7804898 2.4444186) with tilt (2.4150261e-09 2.8857113e-06 -1.5949041e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109257 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155062 estimated relative force accuracy = 3.6604609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.13688633 -4.327764 11321.247 11321.247 13975.427 -0.0013409174 -0.017890901 -0.0050945904 -99.800611 11173.202 11173.202 13792.674 -0.0013233826 -0.017656946 -0.0050279698 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0846718 -1.7804898 -2.4444186) to (3.0846718 1.7804898 2.4444186) with tilt (2.4150261e-09 2.8857113e-06 -1.5949041e-08) triclinic box = (-3.0846718 -1.7809362 -2.4444186) to (3.0846718 1.7809362 2.4444186) with tilt (2.4150261e-09 2.8857113e-06 -1.5949041e-08) triclinic box = (-3.0846718 -1.7809362 -2.4450316) to (3.0846718 1.7809362 2.4450316) with tilt (2.4150261e-09 2.8857113e-06 -1.5949041e-08) triclinic box = (-3.0846718 -1.7809362 -2.4450316) to (3.0846718 1.7809362 2.4450316) with tilt (2.4156317e-09 2.8857113e-06 -1.5949041e-08) triclinic box = (-3.0846718 -1.7809362 -2.4450316) to (3.0846718 1.7809362 2.4450316) with tilt (2.4156317e-09 2.8864349e-06 -1.5949041e-08) triclinic box = (-3.0846718 -1.7809362 -2.4450316) to (3.0846718 1.7809362 2.4450316) with tilt (2.4156317e-09 2.8864349e-06 -1.5953041e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108078 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159229 estimated relative force accuracy = 3.6617158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.125779 -4.3278258 10374.806 10374.816 12639.063 -0.00055306234 -0.04038528 -0.0038323998 -99.802035 10239.138 10239.147 12473.785 -0.00054583009 -0.039857172 -0.0037822845 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854451 -1.7809362 -2.4450316) to (3.0854451 1.7809362 2.4450316) with tilt (2.4156317e-09 2.8864349e-06 -1.5953041e-08) triclinic box = (-3.0854451 -1.7813827 -2.4450316) to (3.0854451 1.7813827 2.4450316) with tilt (2.4156317e-09 2.8864349e-06 -1.5953041e-08) triclinic box = (-3.0854451 -1.7813827 -2.4456445) to (3.0854451 1.7813827 2.4456445) with tilt (2.4156317e-09 2.8864349e-06 -1.5953041e-08) triclinic box = (-3.0854451 -1.7813827 -2.4456445) to (3.0854451 1.7813827 2.4456445) with tilt (2.4162373e-09 2.8864349e-06 -1.5953041e-08) triclinic box = (-3.0854451 -1.7813827 -2.4456445) to (3.0854451 1.7813827 2.4456445) with tilt (2.4162373e-09 2.8871585e-06 -1.5953041e-08) triclinic box = (-3.0854451 -1.7813827 -2.4456445) to (3.0854451 1.7813827 2.4456445) with tilt (2.4162373e-09 2.8871585e-06 -1.595704e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106899 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163404 estimated relative force accuracy = 3.6629729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.1146704 -4.3278781 9434.1427 9434.1324 11306.197 -0.0027288302 -0.022765217 -0.0025924968 -99.803241 9310.7749 9310.7648 11158.349 -0.0026931461 -0.022467522 -0.0025585954 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0862184 -1.7813827 -2.4456445) to (3.0862184 1.7813827 2.4456445) with tilt (2.4162373e-09 2.8871585e-06 -1.595704e-08) triclinic box = (-3.0862184 -1.7818292 -2.4456445) to (3.0862184 1.7818292 2.4456445) with tilt (2.4162373e-09 2.8871585e-06 -1.595704e-08) triclinic box = (-3.0862184 -1.7818292 -2.4462575) to (3.0862184 1.7818292 2.4462575) with tilt (2.4162373e-09 2.8871585e-06 -1.595704e-08) triclinic box = (-3.0862184 -1.7818292 -2.4462575) to (3.0862184 1.7818292 2.4462575) with tilt (2.4168429e-09 2.8871585e-06 -1.595704e-08) triclinic box = (-3.0862184 -1.7818292 -2.4462575) to (3.0862184 1.7818292 2.4462575) with tilt (2.4168429e-09 2.8878821e-06 -1.595704e-08) triclinic box = (-3.0862184 -1.7818292 -2.4462575) to (3.0862184 1.7818292 2.4462575) with tilt (2.4168429e-09 2.8878821e-06 -1.5961039e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105721 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167585 estimated relative force accuracy = 3.664232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.10356424 -4.3279258 8498.6178 8498.6328 9977.9742 -0.00097631998 -0.02275524 -0.0028304258 -99.804341 8387.4836 8387.4984 9847.4949 -0.0009635529 -0.022457675 -0.0027934131 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869917 -1.7818292 -2.4462575) to (3.0869917 1.7818292 2.4462575) with tilt (2.4168429e-09 2.8878821e-06 -1.5961039e-08) triclinic box = (-3.0869917 -1.7822756 -2.4462575) to (3.0869917 1.7822756 2.4462575) with tilt (2.4168429e-09 2.8878821e-06 -1.5961039e-08) triclinic box = (-3.0869917 -1.7822756 -2.4468704) to (3.0869917 1.7822756 2.4468704) with tilt (2.4168429e-09 2.8878821e-06 -1.5961039e-08) triclinic box = (-3.0869917 -1.7822756 -2.4468704) to (3.0869917 1.7822756 2.4468704) with tilt (2.4174484e-09 2.8878821e-06 -1.5961039e-08) triclinic box = (-3.0869917 -1.7822756 -2.4468704) to (3.0869917 1.7822756 2.4468704) with tilt (2.4174484e-09 2.8886057e-06 -1.5961039e-08) triclinic box = (-3.0869917 -1.7822756 -2.4468704) to (3.0869917 1.7822756 2.4468704) with tilt (2.4174484e-09 2.8886057e-06 -1.5965038e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104542 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171773 estimated relative force accuracy = 3.6654933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.092458009 -4.3279689 7567.1605 7567.1597 8654.8938 0.0017905022 -0.020144731 -0.0080217913 -99.805334 7468.2067 7468.206 8541.7161 0.0017670883 -0.019881304 -0.0079168925 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.087765 -1.7822756 -2.4468704) to (3.087765 1.7822756 2.4468704) with tilt (2.4174484e-09 2.8886057e-06 -1.5965038e-08) triclinic box = (-3.087765 -1.7827221 -2.4468704) to (3.087765 1.7827221 2.4468704) with tilt (2.4174484e-09 2.8886057e-06 -1.5965038e-08) triclinic box = (-3.087765 -1.7827221 -2.4474834) to (3.087765 1.7827221 2.4474834) with tilt (2.4174484e-09 2.8886057e-06 -1.5965038e-08) triclinic box = (-3.087765 -1.7827221 -2.4474834) to (3.087765 1.7827221 2.4474834) with tilt (2.418054e-09 2.8886057e-06 -1.5965038e-08) triclinic box = (-3.087765 -1.7827221 -2.4474834) to (3.087765 1.7827221 2.4474834) with tilt (2.418054e-09 2.8893293e-06 -1.5965038e-08) triclinic box = (-3.087765 -1.7827221 -2.4474834) to (3.087765 1.7827221 2.4474834) with tilt (2.418054e-09 2.8893293e-06 -1.5969038e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103364 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012175968 estimated relative force accuracy = 3.6667567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.081351055 -4.3280055 6640.5845 6640.6031 7335.6319 -0.00056558247 -0.031990198 -0.0001704896 -99.806179 6553.7474 6553.7657 7239.7058 -0.0005581865 -0.03157187 -0.00016826015 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0885383 -1.7827221 -2.4474834) to (3.0885383 1.7827221 2.4474834) with tilt (2.418054e-09 2.8893293e-06 -1.5969038e-08) triclinic box = (-3.0885383 -1.7831686 -2.4474834) to (3.0885383 1.7831686 2.4474834) with tilt (2.418054e-09 2.8893293e-06 -1.5969038e-08) triclinic box = (-3.0885383 -1.7831686 -2.4480963) to (3.0885383 1.7831686 2.4480963) with tilt (2.418054e-09 2.8893293e-06 -1.5969038e-08) triclinic box = (-3.0885383 -1.7831686 -2.4480963) to (3.0885383 1.7831686 2.4480963) with tilt (2.4186596e-09 2.8893293e-06 -1.5969038e-08) triclinic box = (-3.0885383 -1.7831686 -2.4480963) to (3.0885383 1.7831686 2.4480963) with tilt (2.4186596e-09 2.8900529e-06 -1.5969038e-08) triclinic box = (-3.0885383 -1.7831686 -2.4480963) to (3.0885383 1.7831686 2.4480963) with tilt (2.4186596e-09 2.8900529e-06 -1.5973037e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102186 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218017 estimated relative force accuracy = 3.6680221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.070246475 -4.3280419 5718.7654 5718.7741 6019.7367 0.00013463251 -0.0338785 0.00010765398 -99.807017 5643.9827 5643.9912 5941.0183 0.00013287196 -0.03343548 0.00010624622 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893116 -1.7831686 -2.4480963) to (3.0893116 1.7831686 2.4480963) with tilt (2.4186596e-09 2.8900529e-06 -1.5973037e-08) triclinic box = (-3.0893116 -1.783615 -2.4480963) to (3.0893116 1.783615 2.4480963) with tilt (2.4186596e-09 2.8900529e-06 -1.5973037e-08) triclinic box = (-3.0893116 -1.783615 -2.4487092) to (3.0893116 1.783615 2.4487092) with tilt (2.4186596e-09 2.8900529e-06 -1.5973037e-08) triclinic box = (-3.0893116 -1.783615 -2.4487092) to (3.0893116 1.783615 2.4487092) with tilt (2.4192652e-09 2.8900529e-06 -1.5973037e-08) triclinic box = (-3.0893116 -1.783615 -2.4487092) to (3.0893116 1.783615 2.4487092) with tilt (2.4192652e-09 2.8907765e-06 -1.5973037e-08) triclinic box = (-3.0893116 -1.783615 -2.4487092) to (3.0893116 1.783615 2.4487092) with tilt (2.4192652e-09 2.8907765e-06 -1.5977036e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101008 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184379 estimated relative force accuracy = 3.6692897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.059142138 -4.3280629 4802.4711 4802.4878 4709.9149 0.0013824224 -0.029252354 0.002370789 -99.807503 4739.6705 4739.687 4648.3246 0.0013643448 -0.028869828 0.0023397869 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0900849 -1.783615 -2.4487092) to (3.0900849 1.783615 2.4487092) with tilt (2.4192652e-09 2.8907765e-06 -1.5977036e-08) triclinic box = (-3.0900849 -1.7840615 -2.4487092) to (3.0900849 1.7840615 2.4487092) with tilt (2.4192652e-09 2.8907765e-06 -1.5977036e-08) triclinic box = (-3.0900849 -1.7840615 -2.4493222) to (3.0900849 1.7840615 2.4493222) with tilt (2.4192652e-09 2.8907765e-06 -1.5977036e-08) triclinic box = (-3.0900849 -1.7840615 -2.4493222) to (3.0900849 1.7840615 2.4493222) with tilt (2.4198707e-09 2.8907765e-06 -1.5977036e-08) triclinic box = (-3.0900849 -1.7840615 -2.4493222) to (3.0900849 1.7840615 2.4493222) with tilt (2.4198707e-09 2.8915001e-06 -1.5977036e-08) triclinic box = (-3.0900849 -1.7840615 -2.4493222) to (3.0900849 1.7840615 2.4493222) with tilt (2.4198707e-09 2.8915001e-06 -1.5981035e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109983 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188595 estimated relative force accuracy = 3.6705593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.048037338 -4.3280865 3889.8302 3889.822 3403.6665 0.0021202933 -0.019533706 -0.0028572614 -99.808046 3838.9639 3838.9558 3359.1577 0.0020925668 -0.019278269 -0.0028198978 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908582 -1.7840615 -2.4493222) to (3.0908582 1.7840615 2.4493222) with tilt (2.4198707e-09 2.8915001e-06 -1.5981035e-08) triclinic box = (-3.0908582 -1.7845079 -2.4493222) to (3.0908582 1.7845079 2.4493222) with tilt (2.4198707e-09 2.8915001e-06 -1.5981035e-08) triclinic box = (-3.0908582 -1.7845079 -2.4499351) to (3.0908582 1.7845079 2.4499351) with tilt (2.4198707e-09 2.8915001e-06 -1.5981035e-08) triclinic box = (-3.0908582 -1.7845079 -2.4499351) to (3.0908582 1.7845079 2.4499351) with tilt (2.4204763e-09 2.8915001e-06 -1.5981035e-08) triclinic box = (-3.0908582 -1.7845079 -2.4499351) to (3.0908582 1.7845079 2.4499351) with tilt (2.4204763e-09 2.8922237e-06 -1.5981035e-08) triclinic box = (-3.0908582 -1.7845079 -2.4499351) to (3.0908582 1.7845079 2.4499351) with tilt (2.4204763e-09 2.8922237e-06 -1.5985035e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098653 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012192818 estimated relative force accuracy = 3.6718311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.036933542 -4.3281051 2982.27 2982.3018 2100.8024 0.0020118947 -0.043575549 0.0052305303 -99.808475 2943.2716 2943.303 2073.3308 0.0019855857 -0.043005723 0.0051621321 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916315 -1.7845079 -2.4499351) to (3.0916315 1.7845079 2.4499351) with tilt (2.4204763e-09 2.8922237e-06 -1.5985035e-08) triclinic box = (-3.0916315 -1.7849544 -2.4499351) to (3.0916315 1.7849544 2.4499351) with tilt (2.4204763e-09 2.8922237e-06 -1.5985035e-08) triclinic box = (-3.0916315 -1.7849544 -2.4505481) to (3.0916315 1.7849544 2.4505481) with tilt (2.4204763e-09 2.8922237e-06 -1.5985035e-08) triclinic box = (-3.0916315 -1.7849544 -2.4505481) to (3.0916315 1.7849544 2.4505481) with tilt (2.4210819e-09 2.8922237e-06 -1.5985035e-08) triclinic box = (-3.0916315 -1.7849544 -2.4505481) to (3.0916315 1.7849544 2.4505481) with tilt (2.4210819e-09 2.8929473e-06 -1.5985035e-08) triclinic box = (-3.0916315 -1.7849544 -2.4505481) to (3.0916315 1.7849544 2.4505481) with tilt (2.4210819e-09 2.8929473e-06 -1.5989034e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097475 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197048 estimated relative force accuracy = 3.6731049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.025831234 -4.3281104 2080.1241 2080.1356 803.51597 -0.0021056394 -0.033106558 -0.0034905785 -99.808598 2052.9229 2052.9342 793.0086 -0.0020781045 -0.032673632 -0.0034449331 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0924048 -1.7849544 -2.4505481) to (3.0924048 1.7849544 2.4505481) with tilt (2.4210819e-09 2.8929473e-06 -1.5989034e-08) triclinic box = (-3.0924048 -1.7854009 -2.4505481) to (3.0924048 1.7854009 2.4505481) with tilt (2.4210819e-09 2.8929473e-06 -1.5989034e-08) triclinic box = (-3.0924048 -1.7854009 -2.451161) to (3.0924048 1.7854009 2.451161) with tilt (2.4210819e-09 2.8929473e-06 -1.5989034e-08) triclinic box = (-3.0924048 -1.7854009 -2.451161) to (3.0924048 1.7854009 2.451161) with tilt (2.4216874e-09 2.8929473e-06 -1.5989034e-08) triclinic box = (-3.0924048 -1.7854009 -2.451161) to (3.0924048 1.7854009 2.451161) with tilt (2.4216874e-09 2.8936709e-06 -1.5989034e-08) triclinic box = (-3.0924048 -1.7854009 -2.451161) to (3.0924048 1.7854009 2.451161) with tilt (2.4216874e-09 2.8936709e-06 -1.5993033e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096298 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201285 estimated relative force accuracy = 3.6743808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.01472928 -4.3281208 1181.0764 1181.0906 -489.7668 -0.0011241073 -0.029550506 0.00079783425 -99.808838 1165.6318 1165.6458 -483.36225 -0.0011094076 -0.029164082 0.00078740118 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931781 -1.7854009 -2.451161) to (3.0931781 1.7854009 2.451161) with tilt (2.4216874e-09 2.8936709e-06 -1.5993033e-08) triclinic box = (-3.0931781 -1.7858473 -2.451161) to (3.0931781 1.7858473 2.451161) with tilt (2.4216874e-09 2.8936709e-06 -1.5993033e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.4216874e-09 2.8936709e-06 -1.5993033e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.422293e-09 2.8936709e-06 -1.5993033e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5993033e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095121 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205529 estimated relative force accuracy = 3.6756589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.0036270829 -4.3281204 287.99157 287.99718 -1779.6451 0.0013091434 -0.046007451 -0.0003142687 -99.808829 284.22558 284.23112 -1756.3731 0.0012920241 -0.045405824 -0.00031015909 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0939514 -1.7858473 -2.451774) to (3.0939514 1.7858473 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0939514 -1.7862938 -2.451774) to (3.0939514 1.7862938 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0939514 -1.7862938 -2.4523869) to (3.0939514 1.7862938 2.4523869) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0939514 -1.7862938 -2.4523869) to (3.0939514 1.7862938 2.4523869) with tilt (2.4228986e-09 2.8943945e-06 -1.5997033e-08) triclinic box = (-3.0939514 -1.7862938 -2.4523869) to (3.0939514 1.7862938 2.4523869) with tilt (2.4228986e-09 2.8951181e-06 -1.5997033e-08) triclinic box = (-3.0939514 -1.7862938 -2.4523869) to (3.0939514 1.7862938 2.4523869) with tilt (2.4228986e-09 2.8951181e-06 -1.6001032e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093944 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220978 estimated relative force accuracy = 3.676939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.0074743999 -4.328115 -600.87761 -600.85278 -3064.7645 -0.0016804137 -0.012824293 -0.0019342633 -99.808705 -593.02009 -592.99559 -3024.6874 -0.0016584394 -0.012656593 -0.0019089694 Loop time of 3.51e-07 on 1 procs for 0 steps with 10 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 | | 3.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0947247 -1.7862938 -2.4523869) to (3.0947247 1.7862938 2.4523869) with tilt (2.4228986e-09 2.8951181e-06 -1.6001032e-08) triclinic box = (-3.0947247 -1.7867402 -2.4523869) to (3.0947247 1.7867402 2.4523869) with tilt (2.4228986e-09 2.8951181e-06 -1.6001032e-08) triclinic box = (-3.0947247 -1.7867402 -2.4529999) to (3.0947247 1.7867402 2.4529999) with tilt (2.4228986e-09 2.8951181e-06 -1.6001032e-08) triclinic box = (-3.0947247 -1.7867402 -2.4529999) to (3.0947247 1.7867402 2.4529999) with tilt (2.4235042e-09 2.8951181e-06 -1.6001032e-08) triclinic box = (-3.0947247 -1.7867402 -2.4529999) to (3.0947247 1.7867402 2.4529999) with tilt (2.4235042e-09 2.8958417e-06 -1.6001032e-08) triclinic box = (-3.0947247 -1.7867402 -2.4529999) to (3.0947247 1.7867402 2.4529999) with tilt (2.4235042e-09 2.8958417e-06 -1.6005031e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092767 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214038 estimated relative force accuracy = 3.6782212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.018573995 -4.328105 -1485.3123 -1485.3099 -4345.3742 0.00084299449 -0.014034248 -0.0010154574 -99.808472 -1465.8893 -1465.8869 -4288.5509 0.00083197088 -0.013850726 -0.0010021785 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.095498 -1.7867402 -2.4529999) to (3.095498 1.7867402 2.4529999) with tilt (2.4235042e-09 2.8958417e-06 -1.6005031e-08) triclinic box = (-3.095498 -1.7871867 -2.4529999) to (3.095498 1.7871867 2.4529999) with tilt (2.4235042e-09 2.8958417e-06 -1.6005031e-08) triclinic box = (-3.095498 -1.7871867 -2.4536128) to (3.095498 1.7871867 2.4536128) with tilt (2.4235042e-09 2.8958417e-06 -1.6005031e-08) triclinic box = (-3.095498 -1.7871867 -2.4536128) to (3.095498 1.7871867 2.4536128) with tilt (2.4241097e-09 2.8958417e-06 -1.6005031e-08) triclinic box = (-3.095498 -1.7871867 -2.4536128) to (3.095498 1.7871867 2.4536128) with tilt (2.4241097e-09 2.8965653e-06 -1.6005031e-08) triclinic box = (-3.095498 -1.7871867 -2.4536128) to (3.095498 1.7871867 2.4536128) with tilt (2.4241097e-09 2.8965653e-06 -1.600903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109159 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218303 estimated relative force accuracy = 3.6795055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.029673969 -4.3280898 -2365.0828 -2365.0613 -5622.1547 -0.0035484092 -0.023746223 -0.00017837654 -99.808122 -2334.1553 -2334.1341 -5548.6353 -0.0035020076 -0.0234357 -0.00017604396 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962712 -1.7871867 -2.4536128) to (3.0962712 1.7871867 2.4536128) with tilt (2.4241097e-09 2.8965653e-06 -1.600903e-08) triclinic box = (-3.0962712 -1.7876332 -2.4536128) to (3.0962712 1.7876332 2.4536128) with tilt (2.4241097e-09 2.8965653e-06 -1.600903e-08) triclinic box = (-3.0962712 -1.7876332 -2.4542257) to (3.0962712 1.7876332 2.4542257) with tilt (2.4241097e-09 2.8965653e-06 -1.600903e-08) triclinic box = (-3.0962712 -1.7876332 -2.4542257) to (3.0962712 1.7876332 2.4542257) with tilt (2.4247153e-09 2.8965653e-06 -1.600903e-08) triclinic box = (-3.0962712 -1.7876332 -2.4542257) to (3.0962712 1.7876332 2.4542257) with tilt (2.4247153e-09 2.8972889e-06 -1.600903e-08) triclinic box = (-3.0962712 -1.7876332 -2.4542257) to (3.0962712 1.7876332 2.4542257) with tilt (2.4247153e-09 2.8972889e-06 -1.601303e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090413 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222574 estimated relative force accuracy = 3.6807919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.04077542 -4.328062 -3236.5177 -3236.5444 -6892.9838 -0.0011681918 -0.024960973 0.006415732 -99.807481 -3194.1946 -3194.2209 -6802.8461 -0.0011529157 -0.024634565 0.0063318352 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970445 -1.7876332 -2.4542257) to (3.0970445 1.7876332 2.4542257) with tilt (2.4247153e-09 2.8972889e-06 -1.601303e-08) triclinic box = (-3.0970445 -1.7880796 -2.4542257) to (3.0970445 1.7880796 2.4542257) with tilt (2.4247153e-09 2.8972889e-06 -1.601303e-08) triclinic box = (-3.0970445 -1.7880796 -2.4548387) to (3.0970445 1.7880796 2.4548387) with tilt (2.4247153e-09 2.8972889e-06 -1.601303e-08) triclinic box = (-3.0970445 -1.7880796 -2.4548387) to (3.0970445 1.7880796 2.4548387) with tilt (2.4253209e-09 2.8972889e-06 -1.601303e-08) triclinic box = (-3.0970445 -1.7880796 -2.4548387) to (3.0970445 1.7880796 2.4548387) with tilt (2.4253209e-09 2.8980125e-06 -1.601303e-08) triclinic box = (-3.0970445 -1.7880796 -2.4548387) to (3.0970445 1.7880796 2.4548387) with tilt (2.4253209e-09 2.8980125e-06 -1.6017029e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089237 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012226853 estimated relative force accuracy = 3.6820804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.051871852 -4.3280341 -4107.0469 -4107.0046 -8160.6931 -0.00071415444 -0.0087439732 0.00044638992 -99.806839 -4053.3401 -4053.2984 -8053.9779 -0.00070481564 -0.0086296306 0.0004405526 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0978178 -1.7880796 -2.4548387) to (3.0978178 1.7880796 2.4548387) with tilt (2.4253209e-09 2.8980125e-06 -1.6017029e-08) triclinic box = (-3.0978178 -1.7885261 -2.4548387) to (3.0978178 1.7885261 2.4548387) with tilt (2.4253209e-09 2.8980125e-06 -1.6017029e-08) triclinic box = (-3.0978178 -1.7885261 -2.4554516) to (3.0978178 1.7885261 2.4554516) with tilt (2.4253209e-09 2.8980125e-06 -1.6017029e-08) triclinic box = (-3.0978178 -1.7885261 -2.4554516) to (3.0978178 1.7885261 2.4554516) with tilt (2.4259265e-09 2.8980125e-06 -1.6017029e-08) triclinic box = (-3.0978178 -1.7885261 -2.4554516) to (3.0978178 1.7885261 2.4554516) with tilt (2.4259265e-09 2.8987361e-06 -1.6017029e-08) triclinic box = (-3.0978178 -1.7885261 -2.4554516) to (3.0978178 1.7885261 2.4554516) with tilt (2.4259265e-09 2.8987361e-06 -1.6021028e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088061 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231138 estimated relative force accuracy = 3.683371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.062970188 -4.3280044 -4973.4925 -4973.478 -9425.0478 0.0021964556 -0.027408437 0.007044268 -99.806153 -4908.4555 -4908.4411 -9301.799 0.0021677331 -0.027050024 0.006952152 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985911 -1.7885261 -2.4554516) to (3.0985911 1.7885261 2.4554516) with tilt (2.4259265e-09 2.8987361e-06 -1.6021028e-08) triclinic box = (-3.0985911 -1.7889726 -2.4554516) to (3.0985911 1.7889726 2.4554516) with tilt (2.4259265e-09 2.8987361e-06 -1.6021028e-08) triclinic box = (-3.0985911 -1.7889726 -2.4560646) to (3.0985911 1.7889726 2.4560646) with tilt (2.4259265e-09 2.8987361e-06 -1.6021028e-08) triclinic box = (-3.0985911 -1.7889726 -2.4560646) to (3.0985911 1.7889726 2.4560646) with tilt (2.426532e-09 2.8987361e-06 -1.6021028e-08) triclinic box = (-3.0985911 -1.7889726 -2.4560646) to (3.0985911 1.7889726 2.4560646) with tilt (2.426532e-09 2.8994597e-06 -1.6021028e-08) triclinic box = (-3.0985911 -1.7889726 -2.4560646) to (3.0985911 1.7889726 2.4560646) with tilt (2.426532e-09 2.8994597e-06 -1.6025027e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086885 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235431 estimated relative force accuracy = 3.6846636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.074068421 -4.3279693 -5835.1764 -5835.1549 -10685.729 -0.00090590157 -0.038343946 0.0011751712 -99.805345 -5758.8714 -5758.8502 -10545.995 -0.00089405533 -0.037842532 0.0011598038 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993644 -1.7889726 -2.4560646) to (3.0993644 1.7889726 2.4560646) with tilt (2.426532e-09 2.8994597e-06 -1.6025027e-08) triclinic box = (-3.0993644 -1.789419 -2.4560646) to (3.0993644 1.789419 2.4560646) with tilt (2.426532e-09 2.8994597e-06 -1.6025027e-08) triclinic box = (-3.0993644 -1.789419 -2.4566775) to (3.0993644 1.789419 2.4566775) with tilt (2.426532e-09 2.8994597e-06 -1.6025027e-08) triclinic box = (-3.0993644 -1.789419 -2.4566775) to (3.0993644 1.789419 2.4566775) with tilt (2.4271376e-09 2.8994597e-06 -1.6025027e-08) triclinic box = (-3.0993644 -1.789419 -2.4566775) to (3.0993644 1.789419 2.4566775) with tilt (2.4271376e-09 2.9001833e-06 -1.6025027e-08) triclinic box = (-3.0993644 -1.789419 -2.4566775) to (3.0993644 1.789419 2.4566775) with tilt (2.4271376e-09 2.9001833e-06 -1.6029027e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085709 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001223973 estimated relative force accuracy = 3.6859584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.085165357 -4.3279285 -6692.2104 -6692.1996 -11941.749 -0.0025761982 -0.024353323 0.0045367511 -99.804402 -6604.6981 -6604.6875 -11785.59 -0.0025425099 -0.024034861 0.0044774252 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001377 -1.789419 -2.4566775) to (3.1001377 1.789419 2.4566775) with tilt (2.4271376e-09 2.9001833e-06 -1.6029027e-08) triclinic box = (-3.1001377 -1.7898655 -2.4566775) to (3.1001377 1.7898655 2.4566775) with tilt (2.4271376e-09 2.9001833e-06 -1.6029027e-08) triclinic box = (-3.1001377 -1.7898655 -2.4572905) to (3.1001377 1.7898655 2.4572905) with tilt (2.4271376e-09 2.9001833e-06 -1.6029027e-08) triclinic box = (-3.1001377 -1.7898655 -2.4572905) to (3.1001377 1.7898655 2.4572905) with tilt (2.4277432e-09 2.9001833e-06 -1.6029027e-08) triclinic box = (-3.1001377 -1.7898655 -2.4572905) to (3.1001377 1.7898655 2.4572905) with tilt (2.4277432e-09 2.9009069e-06 -1.6029027e-08) triclinic box = (-3.1001377 -1.7898655 -2.4572905) to (3.1001377 1.7898655 2.4572905) with tilt (2.4277432e-09 2.9009069e-06 -1.6033026e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084533 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244037 estimated relative force accuracy = 3.6872552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.096261008 -4.327883 -7545.3801 -7545.3992 -13193.741 0.00085540231 -0.021799946 -0.0049541131 -99.803354 -7446.7112 -7446.73 -13021.21 0.00084421645 -0.021514874 -0.0048893295 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.100911 -1.7898655 -2.4572905) to (3.100911 1.7898655 2.4572905) with tilt (2.4277432e-09 2.9009069e-06 -1.6033026e-08) triclinic box = (-3.100911 -1.7903119 -2.4572905) to (3.100911 1.7903119 2.4572905) with tilt (2.4277432e-09 2.9009069e-06 -1.6033026e-08) triclinic box = (-3.100911 -1.7903119 -2.4579034) to (3.100911 1.7903119 2.4579034) with tilt (2.4277432e-09 2.9009069e-06 -1.6033026e-08) triclinic box = (-3.100911 -1.7903119 -2.4579034) to (3.100911 1.7903119 2.4579034) with tilt (2.4283488e-09 2.9009069e-06 -1.6033026e-08) triclinic box = (-3.100911 -1.7903119 -2.4579034) to (3.100911 1.7903119 2.4579034) with tilt (2.4283488e-09 2.9016305e-06 -1.6033026e-08) triclinic box = (-3.100911 -1.7903119 -2.4579034) to (3.100911 1.7903119 2.4579034) with tilt (2.4283488e-09 2.9016305e-06 -1.6037025e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083357 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224835 estimated relative force accuracy = 3.6885542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.1073574 -4.327833 -8393.6444 -8393.6435 -14441.867 -0.0031471267 -0.029799384 8.5687525e-05 -99.8022 -8283.8829 -8283.8821 -14253.015 -0.0031059725 -0.029409706 8.4567012e-05 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016843 -1.7903119 -2.4579034) to (3.1016843 1.7903119 2.4579034) with tilt (2.4283488e-09 2.9016305e-06 -1.6037025e-08) triclinic box = (-3.1016843 -1.7907584 -2.4579034) to (3.1016843 1.7907584 2.4579034) with tilt (2.4283488e-09 2.9016305e-06 -1.6037025e-08) triclinic box = (-3.1016843 -1.7907584 -2.4585163) to (3.1016843 1.7907584 2.4585163) with tilt (2.4283488e-09 2.9016305e-06 -1.6037025e-08) triclinic box = (-3.1016843 -1.7907584 -2.4585163) to (3.1016843 1.7907584 2.4585163) with tilt (2.4289543e-09 2.9016305e-06 -1.6037025e-08) triclinic box = (-3.1016843 -1.7907584 -2.4585163) to (3.1016843 1.7907584 2.4585163) with tilt (2.4289543e-09 2.902354e-06 -1.6037025e-08) triclinic box = (-3.1016843 -1.7907584 -2.4585163) to (3.1016843 1.7907584 2.4585163) with tilt (2.4289543e-09 2.902354e-06 -1.6041024e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082182 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001225267 estimated relative force accuracy = 3.6898552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.11845345 -4.327778 -9237.8504 -9237.8649 -15686.082 -0.0010894758 -0.021464288 -0.00077296684 -99.800932 -9117.0495 -9117.0639 -15480.959 -0.001075229 -0.021183606 -0.00076285896 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024576 -1.7907584 -2.4585163) to (3.1024576 1.7907584 2.4585163) with tilt (2.4289543e-09 2.902354e-06 -1.6041024e-08) triclinic box = (-3.1024576 -1.7912049 -2.4585163) to (3.1024576 1.7912049 2.4585163) with tilt (2.4289543e-09 2.902354e-06 -1.6041024e-08) triclinic box = (-3.1024576 -1.7912049 -2.4591293) to (3.1024576 1.7912049 2.4591293) with tilt (2.4289543e-09 2.902354e-06 -1.6041024e-08) triclinic box = (-3.1024576 -1.7912049 -2.4591293) to (3.1024576 1.7912049 2.4591293) with tilt (2.4295599e-09 2.902354e-06 -1.6041024e-08) triclinic box = (-3.1024576 -1.7912049 -2.4591293) to (3.1024576 1.7912049 2.4591293) with tilt (2.4295599e-09 2.9030776e-06 -1.6041024e-08) triclinic box = (-3.1024576 -1.7912049 -2.4591293) to (3.1024576 1.7912049 2.4591293) with tilt (2.4295599e-09 2.9030776e-06 -1.6045024e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081006 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012256997 estimated relative force accuracy = 3.6911583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.12954772 -4.3277159 -10077.198 -10077.179 -16926.018 -0.0037961986 -0.011624676 0.0027768429 -99.799499 -9945.4213 -9945.4028 -16704.681 -0.0037465567 -0.011472664 0.0027405308 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1032309 -1.7912049 -2.4591293) to (3.1032309 1.7912049 2.4591293) with tilt (2.4295599e-09 2.9030776e-06 -1.6045024e-08) triclinic box = (-3.1032309 -1.7916513 -2.4591293) to (3.1032309 1.7916513 2.4591293) with tilt (2.4295599e-09 2.9030776e-06 -1.6045024e-08) triclinic box = (-3.1032309 -1.7916513 -2.4597422) to (3.1032309 1.7916513 2.4597422) with tilt (2.4295599e-09 2.9030776e-06 -1.6045024e-08) triclinic box = (-3.1032309 -1.7916513 -2.4597422) to (3.1032309 1.7916513 2.4597422) with tilt (2.4301655e-09 2.9030776e-06 -1.6045024e-08) triclinic box = (-3.1032309 -1.7916513 -2.4597422) to (3.1032309 1.7916513 2.4597422) with tilt (2.4301655e-09 2.9038012e-06 -1.6045024e-08) triclinic box = (-3.1032309 -1.7916513 -2.4597422) to (3.1032309 1.7916513 2.4597422) with tilt (2.4301655e-09 2.9038012e-06 -1.6049023e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079831 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261331 estimated relative force accuracy = 3.6924635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.14064037 -4.327652 -10912.561 -10912.59 -18161.913 -0.00091656559 -0.014194472 -0.0021911314 -99.798026 -10769.86 -10769.889 -17924.414 -0.0009045799 -0.014008855 -0.0021624785 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1040042 -1.7916513 -2.4597422) to (3.1040042 1.7916513 2.4597422) with tilt (2.4301655e-09 2.9038012e-06 -1.6049023e-08) triclinic box = (-3.1040042 -1.7920978 -2.4597422) to (3.1040042 1.7920978 2.4597422) with tilt (2.4301655e-09 2.9038012e-06 -1.6049023e-08) triclinic box = (-3.1040042 -1.7920978 -2.4603552) to (3.1040042 1.7920978 2.4603552) with tilt (2.4301655e-09 2.9038012e-06 -1.6049023e-08) triclinic box = (-3.1040042 -1.7920978 -2.4603552) to (3.1040042 1.7920978 2.4603552) with tilt (2.430771e-09 2.9038012e-06 -1.6049023e-08) triclinic box = (-3.1040042 -1.7920978 -2.4603552) to (3.1040042 1.7920978 2.4603552) with tilt (2.430771e-09 2.9045248e-06 -1.6049023e-08) triclinic box = (-3.1040042 -1.7920978 -2.4603552) to (3.1040042 1.7920978 2.4603552) with tilt (2.430771e-09 2.9045248e-06 -1.6053022e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078656 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265672 estimated relative force accuracy = 3.6937707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.15173461 -4.327579 -11742.983 -11743.016 -19393.935 -0.00013456418 -0.017200443 -0.0098822229 -99.796344 -11589.423 -11589.456 -19140.326 -0.00013280452 -0.016975517 -0.0097529957 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047775 -1.7920978 -2.4603552) to (3.1047775 1.7920978 2.4603552) with tilt (2.430771e-09 2.9045248e-06 -1.6053022e-08) triclinic box = (-3.1047775 -1.7925443 -2.4603552) to (3.1047775 1.7925443 2.4603552) with tilt (2.430771e-09 2.9045248e-06 -1.6053022e-08) triclinic box = (-3.1047775 -1.7925443 -2.4609681) to (3.1047775 1.7925443 2.4609681) with tilt (2.430771e-09 2.9045248e-06 -1.6053022e-08) triclinic box = (-3.1047775 -1.7925443 -2.4609681) to (3.1047775 1.7925443 2.4609681) with tilt (2.4313766e-09 2.9045248e-06 -1.6053022e-08) triclinic box = (-3.1047775 -1.7925443 -2.4609681) to (3.1047775 1.7925443 2.4609681) with tilt (2.4313766e-09 2.9052484e-06 -1.6053022e-08) triclinic box = (-3.1047775 -1.7925443 -2.4609681) to (3.1047775 1.7925443 2.4609681) with tilt (2.4313766e-09 2.9052484e-06 -1.6057021e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077481 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227002 estimated relative force accuracy = 3.6950801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.16282797 -4.3275055 -12569.633 -12569.619 -20622.129 -0.0030355585 -0.026378669 -0.00030748758 -99.794647 -12405.263 -12405.249 -20352.459 -0.0029958633 -0.026033722 -0.00030346665 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1055508 -1.7925443 -2.4609681) to (3.1055508 1.7925443 2.4609681) with tilt (2.4313766e-09 2.9052484e-06 -1.6057021e-08) triclinic box = (-3.1055508 -1.7929907 -2.4609681) to (3.1055508 1.7929907 2.4609681) with tilt (2.4313766e-09 2.9052484e-06 -1.6057021e-08) triclinic box = (-3.1055508 -1.7929907 -2.4615811) to (3.1055508 1.7929907 2.4615811) with tilt (2.4313766e-09 2.9052484e-06 -1.6057021e-08) triclinic box = (-3.1055508 -1.7929907 -2.4615811) to (3.1055508 1.7929907 2.4615811) with tilt (2.4319822e-09 2.9052484e-06 -1.6057021e-08) triclinic box = (-3.1055508 -1.7929907 -2.4615811) to (3.1055508 1.7929907 2.4615811) with tilt (2.4319822e-09 2.905972e-06 -1.6057021e-08) triclinic box = (-3.1055508 -1.7929907 -2.4615811) to (3.1055508 1.7929907 2.4615811) with tilt (2.4319822e-09 2.905972e-06 -1.6061021e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076307 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274375 estimated relative force accuracy = 3.6963915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.17391898 -4.3274263 -13392.159 -13392.131 -21846.064 -0.00032902681 -0.024129699 -0.0010970872 -99.792823 -13217.033 -13217.006 -21560.389 -0.00032472422 -0.023814161 -0.0010827409 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063241 -1.7929907 -2.4615811) to (3.1063241 1.7929907 2.4615811) with tilt (2.4319822e-09 2.905972e-06 -1.6061021e-08) triclinic box = (-3.1063241 -1.7934372 -2.4615811) to (3.1063241 1.7934372 2.4615811) with tilt (2.4319822e-09 2.905972e-06 -1.6061021e-08) triclinic box = (-3.1063241 -1.7934372 -2.462194) to (3.1063241 1.7934372 2.462194) with tilt (2.4319822e-09 2.905972e-06 -1.6061021e-08) triclinic box = (-3.1063241 -1.7934372 -2.462194) to (3.1063241 1.7934372 2.462194) with tilt (2.4325878e-09 2.905972e-06 -1.6061021e-08) triclinic box = (-3.1063241 -1.7934372 -2.462194) to (3.1063241 1.7934372 2.462194) with tilt (2.4325878e-09 2.9066956e-06 -1.6061021e-08) triclinic box = (-3.1063241 -1.7934372 -2.462194) to (3.1063241 1.7934372 2.462194) with tilt (2.4325878e-09 2.9066956e-06 -1.606502e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075132 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278736 estimated relative force accuracy = 3.697705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.18501076 -4.327337 -14209.854 -14209.827 -23066.017 9.0059329e-05 -0.027998117 0.0029868217 -99.790762 -14024.036 -14024.008 -22764.389 8.8881647e-05 -0.027631993 0.0029477638 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1070974 -1.7934372 -2.462194) to (3.1070974 1.7934372 2.462194) with tilt (2.4325878e-09 2.9066956e-06 -1.606502e-08) triclinic box = (-3.1070974 -1.7938836 -2.462194) to (3.1070974 1.7938836 2.462194) with tilt (2.4325878e-09 2.9066956e-06 -1.606502e-08) triclinic box = (-3.1070974 -1.7938836 -2.4628069) to (3.1070974 1.7938836 2.4628069) with tilt (2.4325878e-09 2.9066956e-06 -1.606502e-08) triclinic box = (-3.1070974 -1.7938836 -2.4628069) to (3.1070974 1.7938836 2.4628069) with tilt (2.4331933e-09 2.9066956e-06 -1.606502e-08) triclinic box = (-3.1070974 -1.7938836 -2.4628069) to (3.1070974 1.7938836 2.4628069) with tilt (2.4331933e-09 2.9074192e-06 -1.606502e-08) triclinic box = (-3.1070974 -1.7938836 -2.4628069) to (3.1070974 1.7938836 2.4628069) with tilt (2.4331933e-09 2.9074192e-06 -1.6069019e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073958 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283105 estimated relative force accuracy = 3.6990206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.19610317 -4.3272507 -15023.878 -15023.883 -24282.8 -0.00024493388 -0.042495426 8.4275457e-05 -99.788773 -14827.414 -14827.42 -23965.26 -0.00024173095 -0.041939724 8.3173409e-05 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078707 -1.7938836 -2.4628069) to (3.1078707 1.7938836 2.4628069) with tilt (2.4331933e-09 2.9074192e-06 -1.6069019e-08) triclinic box = (-3.1078707 -1.7943301 -2.4628069) to (3.1078707 1.7943301 2.4628069) with tilt (2.4331933e-09 2.9074192e-06 -1.6069019e-08) triclinic box = (-3.1078707 -1.7943301 -2.4634199) to (3.1078707 1.7943301 2.4634199) with tilt (2.4331933e-09 2.9074192e-06 -1.6069019e-08) triclinic box = (-3.1078707 -1.7943301 -2.4634199) to (3.1078707 1.7943301 2.4634199) with tilt (2.4337989e-09 2.9074192e-06 -1.6069019e-08) triclinic box = (-3.1078707 -1.7943301 -2.4634199) to (3.1078707 1.7943301 2.4634199) with tilt (2.4337989e-09 2.9081428e-06 -1.6069019e-08) triclinic box = (-3.1078707 -1.7943301 -2.4634199) to (3.1078707 1.7943301 2.4634199) with tilt (2.4337989e-09 2.9081428e-06 -1.6073018e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072783 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287481 estimated relative force accuracy = 3.7003383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.20719334 -4.3271547 -15833.37 -15833.346 -25494.739 -0.00023986559 -0.030256357 -0.00060351099 -99.786558 -15626.322 -15626.298 -25161.351 -0.00023672893 -0.029860702 -0.00059561904 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.108644 -1.7943301 -2.4634199) to (3.108644 1.7943301 2.4634199) with tilt (2.4337989e-09 2.9081428e-06 -1.6073018e-08) triclinic box = (-3.108644 -1.7947766 -2.4634199) to (3.108644 1.7947766 2.4634199) with tilt (2.4337989e-09 2.9081428e-06 -1.6073018e-08) triclinic box = (-3.108644 -1.7947766 -2.4640328) to (3.108644 1.7947766 2.4640328) with tilt (2.4337989e-09 2.9081428e-06 -1.6073018e-08) triclinic box = (-3.108644 -1.7947766 -2.4640328) to (3.108644 1.7947766 2.4640328) with tilt (2.4344045e-09 2.9081428e-06 -1.6073018e-08) triclinic box = (-3.108644 -1.7947766 -2.4640328) to (3.108644 1.7947766 2.4640328) with tilt (2.4344045e-09 2.9088664e-06 -1.6073018e-08) triclinic box = (-3.108644 -1.7947766 -2.4640328) to (3.108644 1.7947766 2.4640328) with tilt (2.4344045e-09 2.9088664e-06 -1.6077018e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071609 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012291863 estimated relative force accuracy = 3.701658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 727 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0.21828273 -4.327051 -16638.25 -16638.238 -26702.732 0.00099538516 -0.040549969 -0.0014768478 -99.784168 -16420.676 -16420.665 -26353.547 0.00098236878 -0.040019708 -0.0014575355 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 395.97214771130279587 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0931781 -1.7947766 -2.4640328) to (3.0931781 1.7947766 2.4640328) with tilt (2.4344045e-09 2.9088664e-06 -1.6077018e-08) triclinic box = (-3.0931781 -1.7858473 -2.4640328) to (3.0931781 1.7858473 2.4640328) with tilt (2.4344045e-09 2.9088664e-06 -1.6077018e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.4344045e-09 2.9088664e-06 -1.6077018e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.422293e-09 2.9088664e-06 -1.6077018e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.6077018e-08) triclinic box = (-3.0931781 -1.7858473 -2.451774) to (3.0931781 1.7858473 2.451774) with tilt (2.422293e-09 2.8943945e-06 -1.5997033e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095121 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205529 estimated relative force accuracy = 3.6756589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 727 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 727 0 -4.3281204 287.99157 287.99718 -1779.6451 0.0013091458 -0.046007468 -0.00031426548 -99.808829 284.22558 284.23112 -1756.3731 0.0012920265 -0.04540584 -0.00031015591 729 0 -4.3281205 290.43166 290.41865 -1759.481 0.0018022709 -0.024176147 -0.0032713806 -99.808831 286.63376 286.62092 -1736.4727 0.0017787031 -0.023860002 -0.0032286016 Loop time of 0.00900488 on 1 procs for 2 steps with 10 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.80882941524 -99.8088314582646 -99.8088314582646 Force two-norm initial, final = 2.8471053 2.8176795 Force max component initial, final = 2.775354 2.7439141 Final line search alpha, max atom move = 8.8975316e-09 2.4414063e-08 Iterations, force evaluations = 2 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001933 | 0.001933 | 0.001933 | 0.0 | 21.47 Bond | 5.986e-06 | 5.986e-06 | 5.986e-06 | 0.0 | 0.07 Kspace | 0.0024755 | 0.0024755 | 0.0024755 | 0.0 | 27.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021266 | 0.00021266 | 0.00021266 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.535e-06 | 2.535e-06 | 2.535e-06 | 0.0 | 0.03 Other | | 0.004375 | | | 48.59 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095128 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205501 estimated relative force accuracy = 3.6756504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 729 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 729 0.0038848947 -4.3281205 290.43164 290.41864 -1759.5058 0.0018022713 -0.024177124 -0.0032713113 -99.808831 286.63375 286.62091 -1736.4972 0.0017787035 -0.023860966 -0.0032285332 734 0.0038463885 -4.3281203 285.06419 285.06245 -1803.2628 -0.00093163901 -0.031950206 -0.00048853467 -99.808827 281.33648 281.33476 -1779.682 -0.00091945621 -0.031532402 -0.00048214623 Loop time of 0.00165393 on 1 procs for 5 steps with 10 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 = -99.8088314583769 -99.8088234646584 -99.8088269426918 Force two-norm initial, final = 0.23304052 0.23031534 Force max component initial, final = 0.089587801 0.088699828 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00066021 | 0.00066021 | 0.00066021 | 0.0 | 39.92 Bond | 2.163e-06 | 2.163e-06 | 2.163e-06 | 0.0 | 0.13 Kspace | 0.00087325 | 0.00087325 | 0.00087325 | 0.0 | 52.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4941e-05 | 8.4941e-05 | 8.4941e-05 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.336e-05 | | | 2.02 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-3.0777153 -1.7858491 -2.4517586) to (3.0777153 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0777153 -1.7769199 -2.4517586) to (3.0777153 1.7769199 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0777153 -1.7769199 -2.4394998) to (3.0777153 1.7769199 2.4394998) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0777153 -1.7769199 -2.4394998) to (3.0777153 1.7769199 2.4394998) with tilt (2.4591986e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0777153 -1.7769199 -2.4394998) to (3.0777153 1.7769199 2.4394998) with tilt (2.4591986e-09 2.8786677e-06 -1.5999903e-08) triclinic box = (-3.0777153 -1.7769199 -2.4394998) to (3.0777153 1.7769199 2.4394998) with tilt (2.4591986e-09 2.8786677e-06 -1.5919904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118701 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012121949 estimated relative force accuracy = 3.6504889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.22533461 -4.3271213 19050.703 19050.693 24804.715 0.00049976492 -0.038574353 0.00093481214 -99.785789 18801.582 18801.572 24480.35 0.00049322963 -0.038069927 0.00092258785 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0784886 -1.7769199 -2.4394998) to (3.0784886 1.7769199 2.4394998) with tilt (2.4591986e-09 2.8786677e-06 -1.5919904e-08) triclinic box = (-3.0784886 -1.7773663 -2.4394998) to (3.0784886 1.7773663 2.4394998) with tilt (2.4591986e-09 2.8786677e-06 -1.5919904e-08) triclinic box = (-3.0784886 -1.7773663 -2.4401128) to (3.0784886 1.7773663 2.4401128) with tilt (2.4591986e-09 2.8786677e-06 -1.5919904e-08) triclinic box = (-3.0784886 -1.7773663 -2.4401128) to (3.0784886 1.7773663 2.4401128) with tilt (2.4598165e-09 2.8786677e-06 -1.5919904e-08) triclinic box = (-3.0784886 -1.7773663 -2.4401128) to (3.0784886 1.7773663 2.4401128) with tilt (2.4598165e-09 2.879391e-06 -1.5919904e-08) triclinic box = (-3.0784886 -1.7773663 -2.4401128) to (3.0784886 1.7773663 2.4401128) with tilt (2.4598165e-09 2.879391e-06 -1.5923904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111752 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001212606 estimated relative force accuracy = 3.651727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.21422121 -4.3272002 18075.407 18075.416 23434.638 -0.0021201363 -0.028890565 -0.0041831018 -99.787607 17839.04 17839.049 23128.189 -0.0020924119 -0.028512771 -0.0041284005 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792619 -1.7773663 -2.4401128) to (3.0792619 1.7773663 2.4401128) with tilt (2.4598165e-09 2.879391e-06 -1.5923904e-08) triclinic box = (-3.0792619 -1.7778128 -2.4401128) to (3.0792619 1.7778128 2.4401128) with tilt (2.4598165e-09 2.879391e-06 -1.5923904e-08) triclinic box = (-3.0792619 -1.7778128 -2.4407257) to (3.0792619 1.7778128 2.4407257) with tilt (2.4598165e-09 2.879391e-06 -1.5923904e-08) triclinic box = (-3.0792619 -1.7778128 -2.4407257) to (3.0792619 1.7778128 2.4407257) with tilt (2.4604344e-09 2.879391e-06 -1.5923904e-08) triclinic box = (-3.0792619 -1.7778128 -2.4407257) to (3.0792619 1.7778128 2.4407257) with tilt (2.4604344e-09 2.8801143e-06 -1.5923904e-08) triclinic box = (-3.0792619 -1.7778128 -2.4407257) to (3.0792619 1.7778128 2.4407257) with tilt (2.4604344e-09 2.8801143e-06 -1.5927904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111634 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130178 estimated relative force accuracy = 3.6529672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.20310841 -4.3272991 17094.659 17094.688 22066.685 -0.00094879275 -0.034428808 0.0011279019 -99.789889 16871.116 16871.145 21778.125 -0.00093638564 -0.033978592 0.0011131527 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800352 -1.7778128 -2.4407257) to (3.0800352 1.7778128 2.4407257) with tilt (2.4604344e-09 2.8801143e-06 -1.5927904e-08) triclinic box = (-3.0800352 -1.7782593 -2.4407257) to (3.0800352 1.7782593 2.4407257) with tilt (2.4604344e-09 2.8801143e-06 -1.5927904e-08) triclinic box = (-3.0800352 -1.7782593 -2.4413387) to (3.0800352 1.7782593 2.4413387) with tilt (2.4604344e-09 2.8801143e-06 -1.5927904e-08) triclinic box = (-3.0800352 -1.7782593 -2.4413387) to (3.0800352 1.7782593 2.4413387) with tilt (2.4610523e-09 2.8801143e-06 -1.5927904e-08) triclinic box = (-3.0800352 -1.7782593 -2.4413387) to (3.0800352 1.7782593 2.4413387) with tilt (2.4610523e-09 2.8808376e-06 -1.5927904e-08) triclinic box = (-3.0800352 -1.7782593 -2.4413387) to (3.0800352 1.7782593 2.4413387) with tilt (2.4610523e-09 2.8808376e-06 -1.5931904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115161 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134304 estimated relative force accuracy = 3.6542095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.19199637 -4.327392 16119.389 16119.405 20702.578 0.00070259049 -0.032242748 0.0037688363 -99.792031 15908.6 15908.616 20431.856 0.00069340291 -0.031821118 0.0037195522 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0808085 -1.7782593 -2.4413387) to (3.0808085 1.7782593 2.4413387) with tilt (2.4610523e-09 2.8808376e-06 -1.5931904e-08) triclinic box = (-3.0808085 -1.7787057 -2.4413387) to (3.0808085 1.7787057 2.4413387) with tilt (2.4610523e-09 2.8808376e-06 -1.5931904e-08) triclinic box = (-3.0808085 -1.7787057 -2.4419516) to (3.0808085 1.7787057 2.4419516) with tilt (2.4610523e-09 2.8808376e-06 -1.5931904e-08) triclinic box = (-3.0808085 -1.7787057 -2.4419516) to (3.0808085 1.7787057 2.4419516) with tilt (2.4616702e-09 2.8808376e-06 -1.5931904e-08) triclinic box = (-3.0808085 -1.7787057 -2.4419516) to (3.0808085 1.7787057 2.4419516) with tilt (2.4616702e-09 2.8815609e-06 -1.5931904e-08) triclinic box = (-3.0808085 -1.7787057 -2.4419516) to (3.0808085 1.7787057 2.4419516) with tilt (2.4616702e-09 2.8815609e-06 -1.5935904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113981 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138436 estimated relative force accuracy = 3.6554539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.18088548 -4.3274757 15149.564 15149.555 19343.498 -0.0044350801 -0.022554929 0.0011452298 -99.793962 14951.457 14951.448 19090.549 -0.0043770837 -0.022259984 0.0011302539 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815818 -1.7787057 -2.4419516) to (3.0815818 1.7787057 2.4419516) with tilt (2.4616702e-09 2.8815609e-06 -1.5935904e-08) triclinic box = (-3.0815818 -1.7791522 -2.4419516) to (3.0815818 1.7791522 2.4419516) with tilt (2.4616702e-09 2.8815609e-06 -1.5935904e-08) triclinic box = (-3.0815818 -1.7791522 -2.4425645) to (3.0815818 1.7791522 2.4425645) with tilt (2.4616702e-09 2.8815609e-06 -1.5935904e-08) triclinic box = (-3.0815818 -1.7791522 -2.4425645) to (3.0815818 1.7791522 2.4425645) with tilt (2.4622881e-09 2.8815609e-06 -1.5935904e-08) triclinic box = (-3.0815818 -1.7791522 -2.4425645) to (3.0815818 1.7791522 2.4425645) with tilt (2.4622881e-09 2.8822841e-06 -1.5935904e-08) triclinic box = (-3.0815818 -1.7791522 -2.4425645) to (3.0815818 1.7791522 2.4425645) with tilt (2.4622881e-09 2.8822841e-06 -1.5939904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112802 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142575 estimated relative force accuracy = 3.6567004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.16977464 -4.3275561 14184.254 14184.229 17989.241 0.0050365687 -0.022986363 0.0080897862 -99.795816 13998.77 13998.746 17754.001 0.0049707068 -0.022685776 0.0079839982 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823551 -1.7791522 -2.4425645) to (3.0823551 1.7791522 2.4425645) with tilt (2.4622881e-09 2.8822841e-06 -1.5939904e-08) triclinic box = (-3.0823551 -1.7795987 -2.4425645) to (3.0823551 1.7795987 2.4425645) with tilt (2.4622881e-09 2.8822841e-06 -1.5939904e-08) triclinic box = (-3.0823551 -1.7795987 -2.4431775) to (3.0823551 1.7795987 2.4431775) with tilt (2.4622881e-09 2.8822841e-06 -1.5939904e-08) triclinic box = (-3.0823551 -1.7795987 -2.4431775) to (3.0823551 1.7795987 2.4431775) with tilt (2.4629059e-09 2.8822841e-06 -1.5939904e-08) triclinic box = (-3.0823551 -1.7795987 -2.4431775) to (3.0823551 1.7795987 2.4431775) with tilt (2.4629059e-09 2.8830074e-06 -1.5939904e-08) triclinic box = (-3.0823551 -1.7795987 -2.4431775) to (3.0823551 1.7795987 2.4431775) with tilt (2.4629059e-09 2.8830074e-06 -1.5943904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111622 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146721 estimated relative force accuracy = 3.657949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.15866343 -4.3276333 13223.571 13223.551 16639.001 0.00075435106 -0.023543217 -0.0077941361 -99.797594 13050.65 13050.63 16421.417 0.00074448661 -0.023235348 -0.0076922143 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0831284 -1.7795987 -2.4431775) to (3.0831284 1.7795987 2.4431775) with tilt (2.4629059e-09 2.8830074e-06 -1.5943904e-08) triclinic box = (-3.0831284 -1.7800451 -2.4431775) to (3.0831284 1.7800451 2.4431775) with tilt (2.4629059e-09 2.8830074e-06 -1.5943904e-08) triclinic box = (-3.0831284 -1.7800451 -2.4437904) to (3.0831284 1.7800451 2.4437904) with tilt (2.4629059e-09 2.8830074e-06 -1.5943904e-08) triclinic box = (-3.0831284 -1.7800451 -2.4437904) to (3.0831284 1.7800451 2.4437904) with tilt (2.4635238e-09 2.8830074e-06 -1.5943904e-08) triclinic box = (-3.0831284 -1.7800451 -2.4437904) to (3.0831284 1.7800451 2.4437904) with tilt (2.4635238e-09 2.8837307e-06 -1.5943904e-08) triclinic box = (-3.0831284 -1.7800451 -2.4437904) to (3.0831284 1.7800451 2.4437904) with tilt (2.4635238e-09 2.8837307e-06 -1.5947904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110443 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012150874 estimated relative force accuracy = 3.6591998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.14755573 -4.3277023 12268.254 12268.211 15292.789 0.00087896841 -0.025307224 0.001946561 -99.799187 12107.825 12107.783 15092.809 0.00086747437 -0.024976288 0.0019211063 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0839017 -1.7800451 -2.4437904) to (3.0839017 1.7800451 2.4437904) with tilt (2.4635238e-09 2.8837307e-06 -1.5947904e-08) triclinic box = (-3.0839017 -1.7804916 -2.4437904) to (3.0839017 1.7804916 2.4437904) with tilt (2.4635238e-09 2.8837307e-06 -1.5947904e-08) triclinic box = (-3.0839017 -1.7804916 -2.4444034) to (3.0839017 1.7804916 2.4444034) with tilt (2.4635238e-09 2.8837307e-06 -1.5947904e-08) triclinic box = (-3.0839017 -1.7804916 -2.4444034) to (3.0839017 1.7804916 2.4444034) with tilt (2.4641417e-09 2.8837307e-06 -1.5947904e-08) triclinic box = (-3.0839017 -1.7804916 -2.4444034) to (3.0839017 1.7804916 2.4444034) with tilt (2.4641417e-09 2.884454e-06 -1.5947904e-08) triclinic box = (-3.0839017 -1.7804916 -2.4444034) to (3.0839017 1.7804916 2.4444034) with tilt (2.4641417e-09 2.884454e-06 -1.5951903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109264 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155035 estimated relative force accuracy = 3.6604526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.13644568 -4.3277648 11318.232 11318.25 13951.863 -0.0012557713 -0.02840454 0.00062684195 -99.800627 11170.226 11170.244 13769.418 -0.0012393499 -0.028033101 0.0006186449 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.084675 -1.7804916 -2.4444034) to (3.084675 1.7804916 2.4444034) with tilt (2.4641417e-09 2.884454e-06 -1.5951903e-08) triclinic box = (-3.084675 -1.780938 -2.4444034) to (3.084675 1.780938 2.4444034) with tilt (2.4641417e-09 2.884454e-06 -1.5951903e-08) triclinic box = (-3.084675 -1.780938 -2.4450163) to (3.084675 1.780938 2.4450163) with tilt (2.4641417e-09 2.884454e-06 -1.5951903e-08) triclinic box = (-3.084675 -1.780938 -2.4450163) to (3.084675 1.780938 2.4450163) with tilt (2.4647596e-09 2.884454e-06 -1.5951903e-08) triclinic box = (-3.084675 -1.780938 -2.4450163) to (3.084675 1.780938 2.4450163) with tilt (2.4647596e-09 2.8851773e-06 -1.5951903e-08) triclinic box = (-3.084675 -1.780938 -2.4450163) to (3.084675 1.780938 2.4450163) with tilt (2.4647596e-09 2.8851773e-06 -1.5955903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108085 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159202 estimated relative force accuracy = 3.6617075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.12533799 -4.3278264 10371.824 10371.843 12615.491 -0.0011383037 -0.032327096 -0.0011222179 -99.802048 10236.194 10236.214 12450.522 -0.0011234184 -0.031904363 -0.0011075429 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854482 -1.780938 -2.4450163) to (3.0854482 1.780938 2.4450163) with tilt (2.4647596e-09 2.8851773e-06 -1.5955903e-08) triclinic box = (-3.0854482 -1.7813845 -2.4450163) to (3.0854482 1.7813845 2.4450163) with tilt (2.4647596e-09 2.8851773e-06 -1.5955903e-08) triclinic box = (-3.0854482 -1.7813845 -2.4456292) to (3.0854482 1.7813845 2.4456292) with tilt (2.4647596e-09 2.8851773e-06 -1.5955903e-08) triclinic box = (-3.0854482 -1.7813845 -2.4456292) to (3.0854482 1.7813845 2.4456292) with tilt (2.4653775e-09 2.8851773e-06 -1.5955903e-08) triclinic box = (-3.0854482 -1.7813845 -2.4456292) to (3.0854482 1.7813845 2.4456292) with tilt (2.4653775e-09 2.8859006e-06 -1.5955903e-08) triclinic box = (-3.0854482 -1.7813845 -2.4456292) to (3.0854482 1.7813845 2.4456292) with tilt (2.4653775e-09 2.8859006e-06 -1.5959903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106906 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163376 estimated relative force accuracy = 3.6629646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.11422945 -4.3278786 9431.1723 9431.1686 11282.648 0.0027069283 -0.02245425 0.002670327 -99.803251 9307.8434 9307.8397 11135.107 0.0026715306 -0.022160622 0.0026354079 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0862215 -1.7813845 -2.4456292) to (3.0862215 1.7813845 2.4456292) with tilt (2.4653775e-09 2.8859006e-06 -1.5959903e-08) triclinic box = (-3.0862215 -1.781831 -2.4456292) to (3.0862215 1.781831 2.4456292) with tilt (2.4653775e-09 2.8859006e-06 -1.5959903e-08) triclinic box = (-3.0862215 -1.781831 -2.4462422) to (3.0862215 1.781831 2.4462422) with tilt (2.4653775e-09 2.8859006e-06 -1.5959903e-08) triclinic box = (-3.0862215 -1.781831 -2.4462422) to (3.0862215 1.781831 2.4462422) with tilt (2.4659954e-09 2.8859006e-06 -1.5959903e-08) triclinic box = (-3.0862215 -1.781831 -2.4462422) to (3.0862215 1.781831 2.4462422) with tilt (2.4659954e-09 2.8866238e-06 -1.5959903e-08) triclinic box = (-3.0862215 -1.781831 -2.4462422) to (3.0862215 1.781831 2.4462422) with tilt (2.4659954e-09 2.8866238e-06 -1.5963903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105728 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167557 estimated relative force accuracy = 3.6642237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.10312303 -4.3279264 8495.6156 8495.6598 9954.4012 -0.0018791417 -0.015449524 -0.0027556157 -99.804355 8384.5207 8384.5644 9824.2302 -0.0018545686 -0.015247495 -0.0027195812 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0869948 -1.781831 -2.4462422) to (3.0869948 1.781831 2.4462422) with tilt (2.4659954e-09 2.8866238e-06 -1.5963903e-08) triclinic box = (-3.0869948 -1.7822774 -2.4462422) to (3.0869948 1.7822774 2.4462422) with tilt (2.4659954e-09 2.8866238e-06 -1.5963903e-08) triclinic box = (-3.0869948 -1.7822774 -2.4468551) to (3.0869948 1.7822774 2.4468551) with tilt (2.4659954e-09 2.8866238e-06 -1.5963903e-08) triclinic box = (-3.0869948 -1.7822774 -2.4468551) to (3.0869948 1.7822774 2.4468551) with tilt (2.4666133e-09 2.8866238e-06 -1.5963903e-08) triclinic box = (-3.0869948 -1.7822774 -2.4468551) to (3.0869948 1.7822774 2.4468551) with tilt (2.4666133e-09 2.8873471e-06 -1.5963903e-08) triclinic box = (-3.0869948 -1.7822774 -2.4468551) to (3.0869948 1.7822774 2.4468551) with tilt (2.4666133e-09 2.8873471e-06 -1.5967903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110455 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171745 estimated relative force accuracy = 3.665485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.092016802 -4.3279696 7564.1605 7564.1514 8631.2172 -0.001165382 -0.030433484 0.0077394276 -99.805352 7465.246 7465.237 8518.3491 -0.0011501426 -0.030035514 0.0076382212 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877681 -1.7822774 -2.4468551) to (3.0877681 1.7822774 2.4468551) with tilt (2.4666133e-09 2.8873471e-06 -1.5967903e-08) triclinic box = (-3.0877681 -1.7827239 -2.4468551) to (3.0877681 1.7827239 2.4468551) with tilt (2.4666133e-09 2.8873471e-06 -1.5967903e-08) triclinic box = (-3.0877681 -1.7827239 -2.4474681) to (3.0877681 1.7827239 2.4474681) with tilt (2.4666133e-09 2.8873471e-06 -1.5967903e-08) triclinic box = (-3.0877681 -1.7827239 -2.4474681) to (3.0877681 1.7827239 2.4474681) with tilt (2.4672312e-09 2.8873471e-06 -1.5967903e-08) triclinic box = (-3.0877681 -1.7827239 -2.4474681) to (3.0877681 1.7827239 2.4474681) with tilt (2.4672312e-09 2.8880704e-06 -1.5967903e-08) triclinic box = (-3.0877681 -1.7827239 -2.4474681) to (3.0877681 1.7827239 2.4474681) with tilt (2.4672312e-09 2.8880704e-06 -1.5971903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001217594 estimated relative force accuracy = 3.6667483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.080909655 -4.3280058 6637.6149 6637.647 7312.0679 -0.00066587295 -0.036366665 -0.00088628062 -99.806186 6550.8165 6550.8483 7216.4499 -0.0006571655 -0.035891108 -0.00087469096 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0885414 -1.7827239 -2.4474681) to (3.0885414 1.7827239 2.4474681) with tilt (2.4672312e-09 2.8880704e-06 -1.5971903e-08) triclinic box = (-3.0885414 -1.7831704 -2.4474681) to (3.0885414 1.7831704 2.4474681) with tilt (2.4672312e-09 2.8880704e-06 -1.5971903e-08) triclinic box = (-3.0885414 -1.7831704 -2.448081) to (3.0885414 1.7831704 2.448081) with tilt (2.4672312e-09 2.8880704e-06 -1.5971903e-08) triclinic box = (-3.0885414 -1.7831704 -2.448081) to (3.0885414 1.7831704 2.448081) with tilt (2.4678491e-09 2.8880704e-06 -1.5971903e-08) triclinic box = (-3.0885414 -1.7831704 -2.448081) to (3.0885414 1.7831704 2.448081) with tilt (2.4678491e-09 2.8887937e-06 -1.5971903e-08) triclinic box = (-3.0885414 -1.7831704 -2.448081) to (3.0885414 1.7831704 2.448081) with tilt (2.4678491e-09 2.8887937e-06 -1.5975903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102193 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180142 estimated relative force accuracy = 3.6680137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.06980506 -4.3280423 5715.7977 5715.7985 5996.0955 -0.0002604228 -0.012273897 -0.0011027954 -99.807026 5641.0537 5641.0545 5917.6861 -0.00025701732 -0.012113395 -0.0010883744 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893147 -1.7831704 -2.448081) to (3.0893147 1.7831704 2.448081) with tilt (2.4678491e-09 2.8887937e-06 -1.5975903e-08) triclinic box = (-3.0893147 -1.7836168 -2.448081) to (3.0893147 1.7836168 2.448081) with tilt (2.4678491e-09 2.8887937e-06 -1.5975903e-08) triclinic box = (-3.0893147 -1.7836168 -2.4486939) to (3.0893147 1.7836168 2.4486939) with tilt (2.4678491e-09 2.8887937e-06 -1.5975903e-08) triclinic box = (-3.0893147 -1.7836168 -2.4486939) to (3.0893147 1.7836168 2.4486939) with tilt (2.4684669e-09 2.8887937e-06 -1.5975903e-08) triclinic box = (-3.0893147 -1.7836168 -2.4486939) to (3.0893147 1.7836168 2.4486939) with tilt (2.4684669e-09 2.889517e-06 -1.5975903e-08) triclinic box = (-3.0893147 -1.7836168 -2.4486939) to (3.0893147 1.7836168 2.4486939) with tilt (2.4684669e-09 2.889517e-06 -1.5979903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101015 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184352 estimated relative force accuracy = 3.6692813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.05870064 -4.3280633 4799.521 4799.5066 4686.2975 -0.00041277263 -0.025223246 -0.0018028828 -99.807512 4736.7589 4736.7448 4625.016 -0.00040737491 -0.024893408 -0.001779307 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.090088 -1.7836168 -2.4486939) to (3.090088 1.7836168 2.4486939) with tilt (2.4684669e-09 2.889517e-06 -1.5979903e-08) triclinic box = (-3.090088 -1.7840633 -2.4486939) to (3.090088 1.7840633 2.4486939) with tilt (2.4684669e-09 2.889517e-06 -1.5979903e-08) triclinic box = (-3.090088 -1.7840633 -2.4493069) to (3.090088 1.7840633 2.4493069) with tilt (2.4684669e-09 2.889517e-06 -1.5979903e-08) triclinic box = (-3.090088 -1.7840633 -2.4493069) to (3.090088 1.7840633 2.4493069) with tilt (2.4690848e-09 2.889517e-06 -1.5979903e-08) triclinic box = (-3.090088 -1.7840633 -2.4493069) to (3.090088 1.7840633 2.4493069) with tilt (2.4690848e-09 2.8902403e-06 -1.5979903e-08) triclinic box = (-3.090088 -1.7840633 -2.4493069) to (3.090088 1.7840633 2.4493069) with tilt (2.4690848e-09 2.8902403e-06 -1.5983903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099837 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188568 estimated relative force accuracy = 3.6705509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.047595692 -4.3280868 3886.8647 3886.8485 3380.039 -0.00022600924 -0.013127403 -0.0015076326 -99.808053 3836.0372 3836.0212 3335.8391 -0.00022305378 -0.01295574 -0.0014879177 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908613 -1.7840633 -2.4493069) to (3.0908613 1.7840633 2.4493069) with tilt (2.4690848e-09 2.8902403e-06 -1.5983903e-08) triclinic box = (-3.0908613 -1.7845097 -2.4493069) to (3.0908613 1.7845097 2.4493069) with tilt (2.4690848e-09 2.8902403e-06 -1.5983903e-08) triclinic box = (-3.0908613 -1.7845097 -2.4499198) to (3.0908613 1.7845097 2.4499198) with tilt (2.4690848e-09 2.8902403e-06 -1.5983903e-08) triclinic box = (-3.0908613 -1.7845097 -2.4499198) to (3.0908613 1.7845097 2.4499198) with tilt (2.4697027e-09 2.8902403e-06 -1.5983903e-08) triclinic box = (-3.0908613 -1.7845097 -2.4499198) to (3.0908613 1.7845097 2.4499198) with tilt (2.4697027e-09 2.8909635e-06 -1.5983903e-08) triclinic box = (-3.0908613 -1.7845097 -2.4499198) to (3.0908613 1.7845097 2.4499198) with tilt (2.4697027e-09 2.8909635e-06 -1.5987903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109866 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001219279 estimated relative force accuracy = 3.6718226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.036491784 -4.3281053 2979.3213 2979.3604 2077.1601 0.00079035563 -0.026472363 0.0012260433 -99.808479 2940.3615 2940.4001 2049.9976 0.00078002036 -0.026126191 0.0012100107 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916346 -1.7845097 -2.4499198) to (3.0916346 1.7845097 2.4499198) with tilt (2.4697027e-09 2.8909635e-06 -1.5987903e-08) triclinic box = (-3.0916346 -1.7849562 -2.4499198) to (3.0916346 1.7849562 2.4499198) with tilt (2.4697027e-09 2.8909635e-06 -1.5987903e-08) triclinic box = (-3.0916346 -1.7849562 -2.4505328) to (3.0916346 1.7849562 2.4505328) with tilt (2.4697027e-09 2.8909635e-06 -1.5987903e-08) triclinic box = (-3.0916346 -1.7849562 -2.4505328) to (3.0916346 1.7849562 2.4505328) with tilt (2.4703206e-09 2.8909635e-06 -1.5987903e-08) triclinic box = (-3.0916346 -1.7849562 -2.4505328) to (3.0916346 1.7849562 2.4505328) with tilt (2.4703206e-09 2.8916868e-06 -1.5987903e-08) triclinic box = (-3.0916346 -1.7849562 -2.4505328) to (3.0916346 1.7849562 2.4505328) with tilt (2.4703206e-09 2.8916868e-06 -1.5991903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097482 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001219702 estimated relative force accuracy = 3.6730965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.025389348 -4.3281108 2077.1509 2077.1396 779.85022 0.0016071207 -0.038912753 0.0030304449 -99.808606 2049.9886 2049.9774 769.65233 0.0015861048 -0.038403901 0.0029908166 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0924079 -1.7849562 -2.4505328) to (3.0924079 1.7849562 2.4505328) with tilt (2.4703206e-09 2.8916868e-06 -1.5991903e-08) triclinic box = (-3.0924079 -1.7854027 -2.4505328) to (3.0924079 1.7854027 2.4505328) with tilt (2.4703206e-09 2.8916868e-06 -1.5991903e-08) triclinic box = (-3.0924079 -1.7854027 -2.4511457) to (3.0924079 1.7854027 2.4511457) with tilt (2.4703206e-09 2.8916868e-06 -1.5991903e-08) triclinic box = (-3.0924079 -1.7854027 -2.4511457) to (3.0924079 1.7854027 2.4511457) with tilt (2.4709385e-09 2.8916868e-06 -1.5991903e-08) triclinic box = (-3.0924079 -1.7854027 -2.4511457) to (3.0924079 1.7854027 2.4511457) with tilt (2.4709385e-09 2.8924101e-06 -1.5991903e-08) triclinic box = (-3.0924079 -1.7854027 -2.4511457) to (3.0924079 1.7854027 2.4511457) with tilt (2.4709385e-09 2.8924101e-06 -1.5995903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096305 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201257 estimated relative force accuracy = 3.6743724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.014287282 -4.328121 1178.1286 1178.1385 -513.45268 -0.00058640849 -0.017794227 -0.00077488726 -99.808842 1162.7225 1162.7323 -506.7384 -0.00057874019 -0.017561537 -0.00076475427 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931812 -1.7854027 -2.4511457) to (3.0931812 1.7854027 2.4511457) with tilt (2.4709385e-09 2.8924101e-06 -1.5995903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4511457) to (3.0931812 1.7858491 2.4511457) with tilt (2.4709385e-09 2.8924101e-06 -1.5995903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4709385e-09 2.8924101e-06 -1.5995903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8924101e-06 -1.5995903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5995903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095128 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205501 estimated relative force accuracy = 3.6756504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.0038463885 -4.3281203 285.06419 285.06245 -1803.2628 -0.0009316404 -0.031950202 -0.0004885366 -99.808827 281.33648 281.33476 -1779.682 -0.00091945759 -0.031532398 -0.00048214814 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0939545 -1.7858491 -2.4517586) to (3.0939545 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0939545 -1.7862956 -2.4517586) to (3.0939545 1.7862956 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0939545 -1.7862956 -2.4523716) to (3.0939545 1.7862956 2.4523716) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0939545 -1.7862956 -2.4523716) to (3.0939545 1.7862956 2.4523716) with tilt (2.4721743e-09 2.8931334e-06 -1.5999903e-08) triclinic box = (-3.0939545 -1.7862956 -2.4523716) to (3.0939545 1.7862956 2.4523716) with tilt (2.4721743e-09 2.8938567e-06 -1.5999903e-08) triclinic box = (-3.0939545 -1.7862956 -2.4523716) to (3.0939545 1.7862956 2.4523716) with tilt (2.4721743e-09 2.8938567e-06 -1.6003903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093951 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012209752 estimated relative force accuracy = 3.6769305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.0079166095 -4.3281151 -603.83136 -603.78095 -3088.4246 -0.0028171059 -0.012104904 0.0010088829 -99.808706 -595.93522 -595.88547 -3048.0381 -0.0027802674 -0.011946612 0.00099568998 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0947278 -1.7862956 -2.4523716) to (3.0947278 1.7862956 2.4523716) with tilt (2.4721743e-09 2.8938567e-06 -1.6003903e-08) triclinic box = (-3.0947278 -1.7867421 -2.4523716) to (3.0947278 1.7867421 2.4523716) with tilt (2.4721743e-09 2.8938567e-06 -1.6003903e-08) triclinic box = (-3.0947278 -1.7867421 -2.4529845) to (3.0947278 1.7867421 2.4529845) with tilt (2.4721743e-09 2.8938567e-06 -1.6003903e-08) triclinic box = (-3.0947278 -1.7867421 -2.4529845) to (3.0947278 1.7867421 2.4529845) with tilt (2.4727922e-09 2.8938567e-06 -1.6003903e-08) triclinic box = (-3.0947278 -1.7867421 -2.4529845) to (3.0947278 1.7867421 2.4529845) with tilt (2.4727922e-09 2.89458e-06 -1.6003903e-08) triclinic box = (-3.0947278 -1.7867421 -2.4529845) to (3.0947278 1.7867421 2.4529845) with tilt (2.4727922e-09 2.89458e-06 -1.6007903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092774 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001221401 estimated relative force accuracy = 3.6782127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.019016314 -4.3281051 -1488.2698 -1488.2734 -4369.0807 -0.0041022852 -0.0075657424 -0.0039166874 -99.808476 -1468.8081 -1468.8116 -4311.9474 -0.0040486407 -0.0074668072 -0.0038654699 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0955011 -1.7867421 -2.4529845) to (3.0955011 1.7867421 2.4529845) with tilt (2.4727922e-09 2.89458e-06 -1.6007903e-08) triclinic box = (-3.0955011 -1.7871885 -2.4529845) to (3.0955011 1.7871885 2.4529845) with tilt (2.4727922e-09 2.89458e-06 -1.6007903e-08) triclinic box = (-3.0955011 -1.7871885 -2.4535975) to (3.0955011 1.7871885 2.4535975) with tilt (2.4727922e-09 2.89458e-06 -1.6007903e-08) triclinic box = (-3.0955011 -1.7871885 -2.4535975) to (3.0955011 1.7871885 2.4535975) with tilt (2.4734101e-09 2.89458e-06 -1.6007903e-08) triclinic box = (-3.0955011 -1.7871885 -2.4535975) to (3.0955011 1.7871885 2.4535975) with tilt (2.4734101e-09 2.8953032e-06 -1.6007903e-08) triclinic box = (-3.0955011 -1.7871885 -2.4535975) to (3.0955011 1.7871885 2.4535975) with tilt (2.4734101e-09 2.8953032e-06 -1.6011903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091597 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218274 estimated relative force accuracy = 3.679497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.03011639 -4.3280896 -2367.9927 -2367.9858 -5645.8168 -0.0003004987 -0.019303266 -0.0012881472 -99.808118 -2337.0271 -2337.0203 -5571.988 -0.00029656916 -0.019050843 -0.0012713025 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962744 -1.7871885 -2.4535975) to (3.0962744 1.7871885 2.4535975) with tilt (2.4734101e-09 2.8953032e-06 -1.6011903e-08) triclinic box = (-3.0962744 -1.787635 -2.4535975) to (3.0962744 1.787635 2.4535975) with tilt (2.4734101e-09 2.8953032e-06 -1.6011903e-08) triclinic box = (-3.0962744 -1.787635 -2.4542104) to (3.0962744 1.787635 2.4542104) with tilt (2.4734101e-09 2.8953032e-06 -1.6011903e-08) triclinic box = (-3.0962744 -1.787635 -2.4542104) to (3.0962744 1.787635 2.4542104) with tilt (2.4740279e-09 2.8953032e-06 -1.6011903e-08) triclinic box = (-3.0962744 -1.787635 -2.4542104) to (3.0962744 1.787635 2.4542104) with tilt (2.4740279e-09 2.8960265e-06 -1.6011903e-08) triclinic box = (-3.0962744 -1.787635 -2.4542104) to (3.0962744 1.787635 2.4542104) with tilt (2.4740279e-09 2.8960265e-06 -1.6015903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090421 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222546 estimated relative force accuracy = 3.6807834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.041217944 -4.3280618 -3239.4384 -3239.4778 -6916.6188 0.0017918545 -0.025943909 0.0024374165 -99.807476 -3197.0771 -3197.116 -6826.172 0.0017684229 -0.025604648 0.0024055431 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970477 -1.787635 -2.4542104) to (3.0970477 1.787635 2.4542104) with tilt (2.4740279e-09 2.8960265e-06 -1.6015903e-08) triclinic box = (-3.0970477 -1.7880814 -2.4542104) to (3.0970477 1.7880814 2.4542104) with tilt (2.4740279e-09 2.8960265e-06 -1.6015903e-08) triclinic box = (-3.0970477 -1.7880814 -2.4548233) to (3.0970477 1.7880814 2.4548233) with tilt (2.4740279e-09 2.8960265e-06 -1.6015903e-08) triclinic box = (-3.0970477 -1.7880814 -2.4548233) to (3.0970477 1.7880814 2.4548233) with tilt (2.4746458e-09 2.8960265e-06 -1.6015903e-08) triclinic box = (-3.0970477 -1.7880814 -2.4548233) to (3.0970477 1.7880814 2.4548233) with tilt (2.4746458e-09 2.8967498e-06 -1.6015903e-08) triclinic box = (-3.0970477 -1.7880814 -2.4548233) to (3.0970477 1.7880814 2.4548233) with tilt (2.4746458e-09 2.8967498e-06 -1.6019903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089244 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012226824 estimated relative force accuracy = 3.6820719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.052314635 -4.328034 -4109.9816 -4109.9831 -8184.357 -0.00070593551 -0.011172645 0.0031648306 -99.806835 -4056.2365 -4056.238 -8077.3324 -0.00069670418 -0.011026543 0.0031234449 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.097821 -1.7880814 -2.4548233) to (3.097821 1.7880814 2.4548233) with tilt (2.4746458e-09 2.8967498e-06 -1.6019903e-08) triclinic box = (-3.097821 -1.7885279 -2.4548233) to (3.097821 1.7885279 2.4548233) with tilt (2.4746458e-09 2.8967498e-06 -1.6019903e-08) triclinic box = (-3.097821 -1.7885279 -2.4554363) to (3.097821 1.7885279 2.4554363) with tilt (2.4746458e-09 2.8967498e-06 -1.6019903e-08) triclinic box = (-3.097821 -1.7885279 -2.4554363) to (3.097821 1.7885279 2.4554363) with tilt (2.4752637e-09 2.8967498e-06 -1.6019903e-08) triclinic box = (-3.097821 -1.7885279 -2.4554363) to (3.097821 1.7885279 2.4554363) with tilt (2.4752637e-09 2.8974731e-06 -1.6019903e-08) triclinic box = (-3.097821 -1.7885279 -2.4554363) to (3.097821 1.7885279 2.4554363) with tilt (2.4752637e-09 2.8974731e-06 -1.6023903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088068 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001223111 estimated relative force accuracy = 3.6833624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.063413073 -4.3280042 -4976.4336 -4976.4242 -9448.7185 0.0027427959 -0.032224797 0.003625514 -99.806149 -4911.3581 -4911.3488 -9325.1601 0.002706929 -0.031803402 0.0035781041 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0985943 -1.7885279 -2.4554363) to (3.0985943 1.7885279 2.4554363) with tilt (2.4752637e-09 2.8974731e-06 -1.6023903e-08) triclinic box = (-3.0985943 -1.7889744 -2.4554363) to (3.0985943 1.7889744 2.4554363) with tilt (2.4752637e-09 2.8974731e-06 -1.6023903e-08) triclinic box = (-3.0985943 -1.7889744 -2.4560492) to (3.0985943 1.7889744 2.4560492) with tilt (2.4752637e-09 2.8974731e-06 -1.6023903e-08) triclinic box = (-3.0985943 -1.7889744 -2.4560492) to (3.0985943 1.7889744 2.4560492) with tilt (2.4758816e-09 2.8974731e-06 -1.6023903e-08) triclinic box = (-3.0985943 -1.7889744 -2.4560492) to (3.0985943 1.7889744 2.4560492) with tilt (2.4758816e-09 2.8981964e-06 -1.6023903e-08) triclinic box = (-3.0985943 -1.7889744 -2.4560492) to (3.0985943 1.7889744 2.4560492) with tilt (2.4758816e-09 2.8981964e-06 -1.6027903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086892 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235402 estimated relative force accuracy = 3.6846551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.07451151 -4.3279691 -5838.1145 -5838.0935 -10709.396 0.00052813748 -0.041931589 0.0020474574 -99.805339 -5761.771 -5761.7503 -10569.352 0.00052123117 -0.041383261 0.0020206834 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993676 -1.7889744 -2.4560492) to (3.0993676 1.7889744 2.4560492) with tilt (2.4758816e-09 2.8981964e-06 -1.6027903e-08) triclinic box = (-3.0993676 -1.7894208 -2.4560492) to (3.0993676 1.7894208 2.4560492) with tilt (2.4758816e-09 2.8981964e-06 -1.6027903e-08) triclinic box = (-3.0993676 -1.7894208 -2.4566622) to (3.0993676 1.7894208 2.4566622) with tilt (2.4758816e-09 2.8981964e-06 -1.6027903e-08) triclinic box = (-3.0993676 -1.7894208 -2.4566622) to (3.0993676 1.7894208 2.4566622) with tilt (2.4764995e-09 2.8981964e-06 -1.6027903e-08) triclinic box = (-3.0993676 -1.7894208 -2.4566622) to (3.0993676 1.7894208 2.4566622) with tilt (2.4764995e-09 2.8989197e-06 -1.6027903e-08) triclinic box = (-3.0993676 -1.7894208 -2.4566622) to (3.0993676 1.7894208 2.4566622) with tilt (2.4764995e-09 2.8989197e-06 -1.6031903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085716 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012239702 estimated relative force accuracy = 3.6859498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.085608423 -4.3279283 -6695.1563 -6695.1272 -11965.468 -0.0013676533 -0.026584071 -0.00022697044 -99.804397 -6607.6055 -6607.5768 -11808.999 -0.0013497688 -0.026236438 -0.00022400241 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001409 -1.7894208 -2.4566622) to (3.1001409 1.7894208 2.4566622) with tilt (2.4764995e-09 2.8989197e-06 -1.6031903e-08) triclinic box = (-3.1001409 -1.7898673 -2.4566622) to (3.1001409 1.7898673 2.4566622) with tilt (2.4764995e-09 2.8989197e-06 -1.6031903e-08) triclinic box = (-3.1001409 -1.7898673 -2.4572751) to (3.1001409 1.7898673 2.4572751) with tilt (2.4764995e-09 2.8989197e-06 -1.6031903e-08) triclinic box = (-3.1001409 -1.7898673 -2.4572751) to (3.1001409 1.7898673 2.4572751) with tilt (2.4771174e-09 2.8989197e-06 -1.6031903e-08) triclinic box = (-3.1001409 -1.7898673 -2.4572751) to (3.1001409 1.7898673 2.4572751) with tilt (2.4771174e-09 2.8996429e-06 -1.6031903e-08) triclinic box = (-3.1001409 -1.7898673 -2.4572751) to (3.1001409 1.7898673 2.4572751) with tilt (2.4771174e-09 2.8996429e-06 -1.6035903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108454 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244008 estimated relative force accuracy = 3.6872466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.096704144 -4.3278828 -7548.3189 -7548.3439 -13217.46 -0.001402498 -0.024930711 0.0019287038 -99.803349 -7449.6116 -7449.6362 -13044.618 -0.0013841579 -0.024604699 0.0019034827 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1009142 -1.7898673 -2.4572751) to (3.1009142 1.7898673 2.4572751) with tilt (2.4771174e-09 2.8996429e-06 -1.6035903e-08) triclinic box = (-3.1009142 -1.7903138 -2.4572751) to (3.1009142 1.7903138 2.4572751) with tilt (2.4771174e-09 2.8996429e-06 -1.6035903e-08) triclinic box = (-3.1009142 -1.7903138 -2.457888) to (3.1009142 1.7903138 2.457888) with tilt (2.4771174e-09 2.8996429e-06 -1.6035903e-08) triclinic box = (-3.1009142 -1.7903138 -2.457888) to (3.1009142 1.7903138 2.457888) with tilt (2.4777353e-09 2.8996429e-06 -1.6035903e-08) triclinic box = (-3.1009142 -1.7903138 -2.457888) to (3.1009142 1.7903138 2.457888) with tilt (2.4777353e-09 2.9003662e-06 -1.6035903e-08) triclinic box = (-3.1009142 -1.7903138 -2.457888) to (3.1009142 1.7903138 2.457888) with tilt (2.4777353e-09 2.9003662e-06 -1.6039903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083364 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248321 estimated relative force accuracy = 3.6885456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.10780076 -4.3278325 -8396.5624 -8396.5526 -14465.564 0.0022712853 -0.016598028 -0.0078897817 -99.80219 -8286.7628 -8286.7532 -14276.401 0.0022415844 -0.01638098 -0.0077866091 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016874 -1.7903138 -2.457888) to (3.1016874 1.7903138 2.457888) with tilt (2.4777353e-09 2.9003662e-06 -1.6039903e-08) triclinic box = (-3.1016874 -1.7907602 -2.457888) to (3.1016874 1.7907602 2.457888) with tilt (2.4777353e-09 2.9003662e-06 -1.6039903e-08) triclinic box = (-3.1016874 -1.7907602 -2.458501) to (3.1016874 1.7907602 2.458501) with tilt (2.4777353e-09 2.9003662e-06 -1.6039903e-08) triclinic box = (-3.1016874 -1.7907602 -2.458501) to (3.1016874 1.7907602 2.458501) with tilt (2.4783532e-09 2.9003662e-06 -1.6039903e-08) triclinic box = (-3.1016874 -1.7907602 -2.458501) to (3.1016874 1.7907602 2.458501) with tilt (2.4783532e-09 2.9010895e-06 -1.6039903e-08) triclinic box = (-3.1016874 -1.7907602 -2.458501) to (3.1016874 1.7907602 2.458501) with tilt (2.4783532e-09 2.9010895e-06 -1.6043903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082189 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252641 estimated relative force accuracy = 3.6898466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.11889685 -4.3277776 -9240.7874 -9240.7876 -15709.832 0.0014401037 -0.033254453 0.0019283725 -99.800924 -9119.9481 -9119.9483 -15504.399 0.0014212718 -0.032819593 0.0019031557 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024607 -1.7907602 -2.458501) to (3.1024607 1.7907602 2.458501) with tilt (2.4783532e-09 2.9010895e-06 -1.6043903e-08) triclinic box = (-3.1024607 -1.7912067 -2.458501) to (3.1024607 1.7912067 2.458501) with tilt (2.4783532e-09 2.9010895e-06 -1.6043903e-08) triclinic box = (-3.1024607 -1.7912067 -2.4591139) to (3.1024607 1.7912067 2.4591139) with tilt (2.4783532e-09 2.9010895e-06 -1.6043903e-08) triclinic box = (-3.1024607 -1.7912067 -2.4591139) to (3.1024607 1.7912067 2.4591139) with tilt (2.4789711e-09 2.9010895e-06 -1.6043903e-08) triclinic box = (-3.1024607 -1.7912067 -2.4591139) to (3.1024607 1.7912067 2.4591139) with tilt (2.4789711e-09 2.9018128e-06 -1.6043903e-08) triclinic box = (-3.1024607 -1.7912067 -2.4591139) to (3.1024607 1.7912067 2.4591139) with tilt (2.4789711e-09 2.9018128e-06 -1.6047903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081014 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012256968 estimated relative force accuracy = 3.6911496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.12999129 -4.3277154 -10080.108 -10080.129 -16949.72 -0.0023558722 -0.032132453 -0.00063397702 -99.799488 -9948.2935 -9948.3137 -16728.073 -0.0023250651 -0.031712266 -0.00062568667 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.103234 -1.7912067 -2.4591139) to (3.103234 1.7912067 2.4591139) with tilt (2.4789711e-09 2.9018128e-06 -1.6047903e-08) triclinic box = (-3.103234 -1.7916531 -2.4591139) to (3.103234 1.7916531 2.4591139) with tilt (2.4789711e-09 2.9018128e-06 -1.6047903e-08) triclinic box = (-3.103234 -1.7916531 -2.4597269) to (3.103234 1.7916531 2.4597269) with tilt (2.4789711e-09 2.9018128e-06 -1.6047903e-08) triclinic box = (-3.103234 -1.7916531 -2.4597269) to (3.103234 1.7916531 2.4597269) with tilt (2.4795889e-09 2.9018128e-06 -1.6047903e-08) triclinic box = (-3.103234 -1.7916531 -2.4597269) to (3.103234 1.7916531 2.4597269) with tilt (2.4795889e-09 2.9025361e-06 -1.6047903e-08) triclinic box = (-3.103234 -1.7916531 -2.4597269) to (3.103234 1.7916531 2.4597269) with tilt (2.4795889e-09 2.9025361e-06 -1.6051903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079838 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261302 estimated relative force accuracy = 3.6924548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.141084 -4.3276515 -10915.505 -10915.514 -18185.618 0.00127172 -0.03126239 0.0011093732 -99.798016 -10772.766 -10772.775 -17947.809 0.00125509 -0.03085358 0.0010948662 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1040073 -1.7916531 -2.4597269) to (3.1040073 1.7916531 2.4597269) with tilt (2.4795889e-09 2.9025361e-06 -1.6051903e-08) triclinic box = (-3.1040073 -1.7920996 -2.4597269) to (3.1040073 1.7920996 2.4597269) with tilt (2.4795889e-09 2.9025361e-06 -1.6051903e-08) triclinic box = (-3.1040073 -1.7920996 -2.4603398) to (3.1040073 1.7920996 2.4603398) with tilt (2.4795889e-09 2.9025361e-06 -1.6051903e-08) triclinic box = (-3.1040073 -1.7920996 -2.4603398) to (3.1040073 1.7920996 2.4603398) with tilt (2.4802068e-09 2.9025361e-06 -1.6051903e-08) triclinic box = (-3.1040073 -1.7920996 -2.4603398) to (3.1040073 1.7920996 2.4603398) with tilt (2.4802068e-09 2.9032594e-06 -1.6051903e-08) triclinic box = (-3.1040073 -1.7920996 -2.4603398) to (3.1040073 1.7920996 2.4603398) with tilt (2.4802068e-09 2.9032594e-06 -1.6055903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078663 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265643 estimated relative force accuracy = 3.6937621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.15217834 -4.3275784 -11745.901 -11745.906 -19417.629 -5.8735326e-05 -0.035802622 -0.00030958334 -99.796329 -11592.303 -11592.308 -19163.709 -5.7967259e-05 -0.035334441 -0.000305535 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047806 -1.7920996 -2.4603398) to (3.1047806 1.7920996 2.4603398) with tilt (2.4802068e-09 2.9032594e-06 -1.6055903e-08) triclinic box = (-3.1047806 -1.7925461 -2.4603398) to (3.1047806 1.7925461 2.4603398) with tilt (2.4802068e-09 2.9032594e-06 -1.6055903e-08) triclinic box = (-3.1047806 -1.7925461 -2.4609527) to (3.1047806 1.7925461 2.4609527) with tilt (2.4802068e-09 2.9032594e-06 -1.6055903e-08) triclinic box = (-3.1047806 -1.7925461 -2.4609527) to (3.1047806 1.7925461 2.4609527) with tilt (2.4808247e-09 2.9032594e-06 -1.6055903e-08) triclinic box = (-3.1047806 -1.7925461 -2.4609527) to (3.1047806 1.7925461 2.4609527) with tilt (2.4808247e-09 2.9039826e-06 -1.6055903e-08) triclinic box = (-3.1047806 -1.7925461 -2.4609527) to (3.1047806 1.7925461 2.4609527) with tilt (2.4808247e-09 2.9039826e-06 -1.6059903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077488 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012269991 estimated relative force accuracy = 3.6950714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.16327187 -4.3275048 -12572.551 -12572.553 -20645.867 -0.0017659532 -0.016648119 0.0052701449 -99.794633 -12408.144 -12408.145 -20375.887 -0.0017428603 -0.016430416 0.0052012286 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1055539 -1.7925461 -2.4609527) to (3.1055539 1.7925461 2.4609527) with tilt (2.4808247e-09 2.9039826e-06 -1.6059903e-08) triclinic box = (-3.1055539 -1.7929925 -2.4609527) to (3.1055539 1.7929925 2.4609527) with tilt (2.4808247e-09 2.9039826e-06 -1.6059903e-08) triclinic box = (-3.1055539 -1.7929925 -2.4615657) to (3.1055539 1.7929925 2.4615657) with tilt (2.4808247e-09 2.9039826e-06 -1.6059903e-08) triclinic box = (-3.1055539 -1.7929925 -2.4615657) to (3.1055539 1.7929925 2.4615657) with tilt (2.4814426e-09 2.9039826e-06 -1.6059903e-08) triclinic box = (-3.1055539 -1.7929925 -2.4615657) to (3.1055539 1.7929925 2.4615657) with tilt (2.4814426e-09 2.9047059e-06 -1.6059903e-08) triclinic box = (-3.1055539 -1.7929925 -2.4615657) to (3.1055539 1.7929925 2.4615657) with tilt (2.4814426e-09 2.9047059e-06 -1.6063903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076314 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274346 estimated relative force accuracy = 3.6963828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.17436297 -4.3274258 -13395.06 -13395.058 -21869.807 0.0034355615 -0.025685386 -0.010239638 -99.79281 -13219.896 -13219.894 -21583.821 0.0033906356 -0.025349505 -0.010105737 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063272 -1.7929925 -2.4615657) to (3.1063272 1.7929925 2.4615657) with tilt (2.4814426e-09 2.9047059e-06 -1.6063903e-08) triclinic box = (-3.1063272 -1.793439 -2.4615657) to (3.1063272 1.793439 2.4615657) with tilt (2.4814426e-09 2.9047059e-06 -1.6063903e-08) triclinic box = (-3.1063272 -1.793439 -2.4621786) to (3.1063272 1.793439 2.4621786) with tilt (2.4814426e-09 2.9047059e-06 -1.6063903e-08) triclinic box = (-3.1063272 -1.793439 -2.4621786) to (3.1063272 1.793439 2.4621786) with tilt (2.4820605e-09 2.9047059e-06 -1.6063903e-08) triclinic box = (-3.1063272 -1.793439 -2.4621786) to (3.1063272 1.793439 2.4621786) with tilt (2.4820605e-09 2.9054292e-06 -1.6063903e-08) triclinic box = (-3.1063272 -1.793439 -2.4621786) to (3.1063272 1.793439 2.4621786) with tilt (2.4820605e-09 2.9054292e-06 -1.6067903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075139 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278708 estimated relative force accuracy = 3.6976963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.18545494 -4.3273363 -14212.744 -14212.764 -23089.732 -0.00027756258 -0.016785734 -0.0022733224 -99.790745 -14026.888 -14026.908 -22787.794 -0.00027393296 -0.016566232 -0.0022435947 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1071005 -1.793439 -2.4621786) to (3.1071005 1.793439 2.4621786) with tilt (2.4820605e-09 2.9054292e-06 -1.6067903e-08) triclinic box = (-3.1071005 -1.7938855 -2.4621786) to (3.1071005 1.7938855 2.4621786) with tilt (2.4820605e-09 2.9054292e-06 -1.6067903e-08) triclinic box = (-3.1071005 -1.7938855 -2.4627916) to (3.1071005 1.7938855 2.4627916) with tilt (2.4820605e-09 2.9054292e-06 -1.6067903e-08) triclinic box = (-3.1071005 -1.7938855 -2.4627916) to (3.1071005 1.7938855 2.4627916) with tilt (2.4826784e-09 2.9054292e-06 -1.6067903e-08) triclinic box = (-3.1071005 -1.7938855 -2.4627916) to (3.1071005 1.7938855 2.4627916) with tilt (2.4826784e-09 2.9061525e-06 -1.6067903e-08) triclinic box = (-3.1071005 -1.7938855 -2.4627916) to (3.1071005 1.7938855 2.4627916) with tilt (2.4826784e-09 2.9061525e-06 -1.6071903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073965 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283076 estimated relative force accuracy = 3.6990119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.19654742 -4.3272499 -15026.782 -15026.775 -24306.554 -7.4002495e-05 -0.038684299 0.0022750112 -99.788754 -14830.281 -14830.274 -23988.704 -7.3034784e-05 -0.038178435 0.0022452614 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078738 -1.7938855 -2.4627916) to (3.1078738 1.7938855 2.4627916) with tilt (2.4826784e-09 2.9061525e-06 -1.6071903e-08) triclinic box = (-3.1078738 -1.7943319 -2.4627916) to (3.1078738 1.7943319 2.4627916) with tilt (2.4826784e-09 2.9061525e-06 -1.6071903e-08) triclinic box = (-3.1078738 -1.7943319 -2.4634045) to (3.1078738 1.7943319 2.4634045) with tilt (2.4826784e-09 2.9061525e-06 -1.6071903e-08) triclinic box = (-3.1078738 -1.7943319 -2.4634045) to (3.1078738 1.7943319 2.4634045) with tilt (2.4832963e-09 2.9061525e-06 -1.6071903e-08) triclinic box = (-3.1078738 -1.7943319 -2.4634045) to (3.1078738 1.7943319 2.4634045) with tilt (2.4832963e-09 2.9068758e-06 -1.6071903e-08) triclinic box = (-3.1078738 -1.7943319 -2.4634045) to (3.1078738 1.7943319 2.4634045) with tilt (2.4832963e-09 2.9068758e-06 -1.6075903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107279 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287452 estimated relative force accuracy = 3.7003295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.20763771 -4.3271539 -15836.26 -15836.238 -25518.497 0.00035673764 -0.030899014 -0.00039738597 -99.786539 -15629.173 -15629.152 -25184.798 0.00035207268 -0.030494956 -0.00039218946 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 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 | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1086471 -1.7943319 -2.4634045) to (3.1086471 1.7943319 2.4634045) with tilt (2.4832963e-09 2.9068758e-06 -1.6075903e-08) triclinic box = (-3.1086471 -1.7947784 -2.4634045) to (3.1086471 1.7947784 2.4634045) with tilt (2.4832963e-09 2.9068758e-06 -1.6075903e-08) triclinic box = (-3.1086471 -1.7947784 -2.4640174) to (3.1086471 1.7947784 2.4640174) with tilt (2.4832963e-09 2.9068758e-06 -1.6075903e-08) triclinic box = (-3.1086471 -1.7947784 -2.4640174) to (3.1086471 1.7947784 2.4640174) with tilt (2.4839142e-09 2.9068758e-06 -1.6075903e-08) triclinic box = (-3.1086471 -1.7947784 -2.4640174) to (3.1086471 1.7947784 2.4640174) with tilt (2.4839142e-09 2.9075991e-06 -1.6075903e-08) triclinic box = (-3.1086471 -1.7947784 -2.4640174) to (3.1086471 1.7947784 2.4640174) with tilt (2.4839142e-09 2.9075991e-06 -1.6079903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071616 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012291834 estimated relative force accuracy = 3.7016493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 734 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0.21872712 -4.3270502 -16641.148 -16641.138 -26726.489 -0.00057023107 -0.031248991 0.0049184152 -99.784149 -16423.536 -16423.526 -26376.994 -0.00056277431 -0.030840356 0.0048540984 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 405.67024593678337396 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0931812 -1.7947784 -2.4640174) to (3.0931812 1.7947784 2.4640174) with tilt (2.4839142e-09 2.9075991e-06 -1.6079903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4640174) to (3.0931812 1.7858491 2.4640174) with tilt (2.4839142e-09 2.9075991e-06 -1.6079903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4839142e-09 2.9075991e-06 -1.6079903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4715564e-09 2.9075991e-06 -1.6079903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.6079903e-08) triclinic box = (-3.0931812 -1.7858491 -2.4517586) to (3.0931812 1.7858491 2.4517586) with tilt (2.4715564e-09 2.8931334e-06 -1.5999903e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095128 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205501 estimated relative force accuracy = 3.6756504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 734 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 734 0 -4.3281203 285.06419 285.06245 -1803.2628 -0.00093164131 -0.031950199 -0.00048853795 -99.808827 281.33648 281.33476 -1779.682 -0.00091945848 -0.031532395 -0.00048214947 736 0 -4.3281206 295.03887 295.00675 -1722.4407 -0.0016314796 -0.020049553 0.0032702322 -99.808832 291.18073 291.14903 -1699.9168 -0.0016101452 -0.01978737 0.0032274683 Loop time of 0.00802769 on 1 procs for 2 steps with 10 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8088269426917 -99.8088318465542 -99.8088318465542 Force two-norm initial, final = 2.8815862 2.7638256 Force max component initial, final = 2.8121688 2.6861504 Final line search alpha, max atom move = 9.0888667e-09 2.4414062e-08 Iterations, force evaluations = 2 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 21.84 Bond | 5.362e-06 | 5.362e-06 | 5.362e-06 | 0.0 | 0.07 Kspace | 0.0021765 | 0.0021765 | 0.0021765 | 0.0 | 27.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019707 | 0.00019707 | 0.00019707 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.252e-06 | 2.252e-06 | 2.252e-06 | 0.0 | 0.03 Other | | 0.003893 | | | 48.50 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095157 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205388 estimated relative force accuracy = 3.6756162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 736 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 736 0.0042166108 -4.3281206 295.03883 295.00671 -1722.4625 -0.0016314775 -0.020050468 0.0032702204 -99.808832 291.18068 291.14898 -1699.9383 -0.0016101431 -0.019788273 0.0032274566 745 0.0041778885 -4.3281204 273.35529 273.3273 -1832.3624 -0.0004966147 -0.044160037 0.00016924649 -99.808828 269.7807 269.75308 -1808.4011 -0.00049012061 -0.043582568 0.0001670333 Loop time of 0.0025901 on 1 procs for 9 steps with 10 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8088318470197 -99.8088233528982 -99.8088284473436 Force two-norm initial, final = 0.23988852 0.22842395 Force max component initial, final = 0.097237357 0.096344399 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00104 | 0.00104 | 0.00104 | 0.0 | 40.15 Bond | 3.254e-06 | 3.254e-06 | 3.254e-06 | 0.0 | 0.13 Kspace | 0.0013825 | 0.0013825 | 0.0013825 | 0.0 | 53.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012335 | 0.00012335 | 0.00012335 | 0.0 | 4.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.093e-05 | | | 1.58 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-3.0777275 -1.7858562 -2.4516973) to (3.0777275 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0777275 -1.7769269 -2.4516973) to (3.0777275 1.7769269 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0777275 -1.7769269 -2.4394389) to (3.0777275 1.7769269 2.4394389) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0777275 -1.7769269 -2.4394389) to (3.0777275 1.7769269 2.4394389) with tilt (2.3214956e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0777275 -1.7769269 -2.4394389) to (3.0777275 1.7769269 2.4394389) with tilt (2.3214956e-09 2.8752278e-06 -1.6017524e-08) triclinic box = (-3.0777275 -1.7769269 -2.4394389) to (3.0777275 1.7769269 2.4394389) with tilt (2.3214956e-09 2.8752278e-06 -1.5937436e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118729 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012121839 estimated relative force accuracy = 3.6504559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.22481311 -4.3271234 19038.52 19038.508 24775.865 0.0019179261 -0.023145712 -0.0044634344 -99.785837 18789.558 18789.546 24451.878 0.0018928459 -0.022843041 -0.0044050672 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0785008 -1.7769269 -2.4394389) to (3.0785008 1.7769269 2.4394389) with tilt (2.3214956e-09 2.8752278e-06 -1.5937436e-08) triclinic box = (-3.0785008 -1.7773734 -2.4394389) to (3.0785008 1.7773734 2.4394389) with tilt (2.3214956e-09 2.8752278e-06 -1.5937436e-08) triclinic box = (-3.0785008 -1.7773734 -2.4400518) to (3.0785008 1.7773734 2.4400518) with tilt (2.3214956e-09 2.8752278e-06 -1.5937436e-08) triclinic box = (-3.0785008 -1.7773734 -2.4400518) to (3.0785008 1.7773734 2.4400518) with tilt (2.3220789e-09 2.8752278e-06 -1.5937436e-08) triclinic box = (-3.0785008 -1.7773734 -2.4400518) to (3.0785008 1.7773734 2.4400518) with tilt (2.3220789e-09 2.8759502e-06 -1.5937436e-08) triclinic box = (-3.0785008 -1.7773734 -2.4400518) to (3.0785008 1.7773734 2.4400518) with tilt (2.3220789e-09 2.8759502e-06 -1.594144e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117549 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001212595 estimated relative force accuracy = 3.651694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.2136996 -4.3272029 18063.222 18063.2 23405.604 -0.0053334715 -0.036884039 0.0053764908 -99.78767 17827.014 17826.992 23099.535 -0.0052637271 -0.036401716 0.0053061839 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 atoms 424.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792741 -1.7773734 -2.4400518) to (3.0792741 1.7773734 2.4400518) with tilt (2.3220789e-09 2.8759502e-06 -1.594144e-08) triclinic box = (-3.0792741 -1.7778198 -2.4400518) to (3.0792741 1.7778198 2.4400518) with tilt (2.3220789e-09 2.8759502e-06 -1.594144e-08) triclinic box = (-3.0792741 -1.7778198 -2.4406647) to (3.0792741 1.7778198 2.4406647) with tilt (2.3220789e-09 2.8759502e-06 -1.594144e-08) triclinic box = (-3.0792741 -1.7778198 -2.4406647) to (3.0792741 1.7778198 2.4406647) with tilt (2.3226622e-09 2.8759502e-06 -1.594144e-08) triclinic box = (-3.0792741 -1.7778198 -2.4406647) to (3.0792741 1.7778198 2.4406647) with tilt (2.3226622e-09 2.8766727e-06 -1.594144e-08) triclinic box = (-3.0792741 -1.7778198 -2.4406647) to (3.0792741 1.7778198 2.4406647) with tilt (2.3226622e-09 2.8766727e-06 -1.5945445e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116369 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130068 estimated relative force accuracy = 3.6529341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.20258661 -4.3273016 17082.529 17082.52 22037.67 -0.0026839415 -0.034020752 0.0051898902 -99.789946 16859.146 16859.137 21749.489 -0.0026488443 -0.033575872 0.0051220234 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800474 -1.7778198 -2.4406647) to (3.0800474 1.7778198 2.4406647) with tilt (2.3226622e-09 2.8766727e-06 -1.5945445e-08) triclinic box = (-3.0800474 -1.7782663 -2.4406647) to (3.0800474 1.7782663 2.4406647) with tilt (2.3226622e-09 2.8766727e-06 -1.5945445e-08) triclinic box = (-3.0800474 -1.7782663 -2.4412776) to (3.0800474 1.7782663 2.4412776) with tilt (2.3226622e-09 2.8766727e-06 -1.5945445e-08) triclinic box = (-3.0800474 -1.7782663 -2.4412776) to (3.0800474 1.7782663 2.4412776) with tilt (2.3232455e-09 2.8766727e-06 -1.5945445e-08) triclinic box = (-3.0800474 -1.7782663 -2.4412776) to (3.0800474 1.7782663 2.4412776) with tilt (2.3232455e-09 2.8773951e-06 -1.5945445e-08) triclinic box = (-3.0800474 -1.7782663 -2.4412776) to (3.0800474 1.7782663 2.4412776) with tilt (2.3232455e-09 2.8773951e-06 -1.5949449e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111519 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134194 estimated relative force accuracy = 3.6541763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.1914745 -4.3273937 16107.335 16107.32 20673.685 -0.0017180785 -0.03149526 0.00074322469 -99.79207 15896.704 15896.688 20403.34 -0.0016956117 -0.031083404 0.00073350574 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0808206 -1.7782663 -2.4412776) to (3.0808206 1.7782663 2.4412776) with tilt (2.3232455e-09 2.8773951e-06 -1.5949449e-08) triclinic box = (-3.0808206 -1.7787128 -2.4412776) to (3.0808206 1.7787128 2.4412776) with tilt (2.3232455e-09 2.8773951e-06 -1.5949449e-08) triclinic box = (-3.0808206 -1.7787128 -2.4418906) to (3.0808206 1.7787128 2.4418906) with tilt (2.3232455e-09 2.8773951e-06 -1.5949449e-08) triclinic box = (-3.0808206 -1.7787128 -2.4418906) to (3.0808206 1.7787128 2.4418906) with tilt (2.3238287e-09 2.8773951e-06 -1.5949449e-08) triclinic box = (-3.0808206 -1.7787128 -2.4418906) to (3.0808206 1.7787128 2.4418906) with tilt (2.3238287e-09 2.8781175e-06 -1.5949449e-08) triclinic box = (-3.0808206 -1.7787128 -2.4418906) to (3.0808206 1.7787128 2.4418906) with tilt (2.3238287e-09 2.8781175e-06 -1.5953454e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111401 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138326 estimated relative force accuracy = 3.6554207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.18036326 -4.3274773 15137.504 15137.508 19314.515 0.00017176825 -0.024482764 -0.0045186603 -99.793998 14939.555 14939.559 19061.944 0.00016952208 -0.024162609 -0.004459571 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815939 -1.7787128 -2.4418906) to (3.0815939 1.7787128 2.4418906) with tilt (2.3238287e-09 2.8781175e-06 -1.5953454e-08) triclinic box = (-3.0815939 -1.7791592 -2.4418906) to (3.0815939 1.7791592 2.4418906) with tilt (2.3238287e-09 2.8781175e-06 -1.5953454e-08) triclinic box = (-3.0815939 -1.7791592 -2.4425035) to (3.0815939 1.7791592 2.4425035) with tilt (2.3238287e-09 2.8781175e-06 -1.5953454e-08) triclinic box = (-3.0815939 -1.7791592 -2.4425035) to (3.0815939 1.7791592 2.4425035) with tilt (2.324412e-09 2.8781175e-06 -1.5953454e-08) triclinic box = (-3.0815939 -1.7791592 -2.4425035) to (3.0815939 1.7791592 2.4425035) with tilt (2.324412e-09 2.8788399e-06 -1.5953454e-08) triclinic box = (-3.0815939 -1.7791592 -2.4425035) to (3.0815939 1.7791592 2.4425035) with tilt (2.324412e-09 2.8788399e-06 -1.5957458e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112831 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142465 estimated relative force accuracy = 3.6566672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.16925241 -4.327558 14172.198 14172.158 17960.24 0.0053655524 -0.035286819 -0.0011656148 -99.795858 13986.872 13986.832 17725.379 0.0052953885 -0.034825383 -0.0011503724 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823672 -1.7791592 -2.4425035) to (3.0823672 1.7791592 2.4425035) with tilt (2.324412e-09 2.8788399e-06 -1.5957458e-08) triclinic box = (-3.0823672 -1.7796057 -2.4425035) to (3.0823672 1.7796057 2.4425035) with tilt (2.324412e-09 2.8788399e-06 -1.5957458e-08) triclinic box = (-3.0823672 -1.7796057 -2.4431164) to (3.0823672 1.7796057 2.4431164) with tilt (2.324412e-09 2.8788399e-06 -1.5957458e-08) triclinic box = (-3.0823672 -1.7796057 -2.4431164) to (3.0823672 1.7796057 2.4431164) with tilt (2.3249953e-09 2.8788399e-06 -1.5957458e-08) triclinic box = (-3.0823672 -1.7796057 -2.4431164) to (3.0823672 1.7796057 2.4431164) with tilt (2.3249953e-09 2.8795623e-06 -1.5957458e-08) triclinic box = (-3.0823672 -1.7796057 -2.4431164) to (3.0823672 1.7796057 2.4431164) with tilt (2.3249953e-09 2.8795623e-06 -1.5961462e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111651 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146611 estimated relative force accuracy = 3.6579157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.15814094 -4.3276346 13211.547 13211.547 16610.033 -0.0018996673 -0.041183262 0.0040808442 -99.797626 13038.783 13038.783 16392.828 -0.0018748258 -0.04064472 0.0040274801 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0831405 -1.7796057 -2.4431164) to (3.0831405 1.7796057 2.4431164) with tilt (2.3249953e-09 2.8795623e-06 -1.5961462e-08) triclinic box = (-3.0831405 -1.7800522 -2.4431164) to (3.0831405 1.7800522 2.4431164) with tilt (2.3249953e-09 2.8795623e-06 -1.5961462e-08) triclinic box = (-3.0831405 -1.7800522 -2.4437293) to (3.0831405 1.7800522 2.4437293) with tilt (2.3249953e-09 2.8795623e-06 -1.5961462e-08) triclinic box = (-3.0831405 -1.7800522 -2.4437293) to (3.0831405 1.7800522 2.4437293) with tilt (2.3255786e-09 2.8795623e-06 -1.5961462e-08) triclinic box = (-3.0831405 -1.7800522 -2.4437293) to (3.0831405 1.7800522 2.4437293) with tilt (2.3255786e-09 2.8802848e-06 -1.5961462e-08) triclinic box = (-3.0831405 -1.7800522 -2.4437293) to (3.0831405 1.7800522 2.4437293) with tilt (2.3255786e-09 2.8802848e-06 -1.5965467e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110472 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012150764 estimated relative force accuracy = 3.6591664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.14703316 -4.3277038 12256.237 12256.225 15263.782 0.0011157769 -0.01931009 -0.0015792689 -99.799222 12095.966 12095.954 15064.182 0.0011011862 -0.019057578 -0.0015586172 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0839138 -1.7800522 -2.4437293) to (3.0839138 1.7800522 2.4437293) with tilt (2.3255786e-09 2.8802848e-06 -1.5965467e-08) triclinic box = (-3.0839138 -1.7804986 -2.4437293) to (3.0839138 1.7804986 2.4437293) with tilt (2.3255786e-09 2.8802848e-06 -1.5965467e-08) triclinic box = (-3.0839138 -1.7804986 -2.4443423) to (3.0839138 1.7804986 2.4443423) with tilt (2.3255786e-09 2.8802848e-06 -1.5965467e-08) triclinic box = (-3.0839138 -1.7804986 -2.4443423) to (3.0839138 1.7804986 2.4443423) with tilt (2.3261619e-09 2.8802848e-06 -1.5965467e-08) triclinic box = (-3.0839138 -1.7804986 -2.4443423) to (3.0839138 1.7804986 2.4443423) with tilt (2.3261619e-09 2.8810072e-06 -1.5965467e-08) triclinic box = (-3.0839138 -1.7804986 -2.4443423) to (3.0839138 1.7804986 2.4443423) with tilt (2.3261619e-09 2.8810072e-06 -1.5969471e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109293 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012154924 estimated relative force accuracy = 3.6604192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.13592298 -4.3277665 11306.23 11306.256 13922.794 -0.00294666 -0.014851974 -0.0064725816 -99.800666 11158.381 11158.408 13740.729 -0.0029081273 -0.014657759 -0.0063879414 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0846871 -1.7804986 -2.4443423) to (3.0846871 1.7804986 2.4443423) with tilt (2.3261619e-09 2.8810072e-06 -1.5969471e-08) triclinic box = (-3.0846871 -1.7809451 -2.4443423) to (3.0846871 1.7809451 2.4443423) with tilt (2.3261619e-09 2.8810072e-06 -1.5969471e-08) triclinic box = (-3.0846871 -1.7809451 -2.4449552) to (3.0846871 1.7809451 2.4449552) with tilt (2.3261619e-09 2.8810072e-06 -1.5969471e-08) triclinic box = (-3.0846871 -1.7809451 -2.4449552) to (3.0846871 1.7809451 2.4449552) with tilt (2.3267452e-09 2.8810072e-06 -1.5969471e-08) triclinic box = (-3.0846871 -1.7809451 -2.4449552) to (3.0846871 1.7809451 2.4449552) with tilt (2.3267452e-09 2.8817296e-06 -1.5969471e-08) triclinic box = (-3.0846871 -1.7809451 -2.4449552) to (3.0846871 1.7809451 2.4449552) with tilt (2.3267452e-09 2.8817296e-06 -1.5973475e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108114 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159091 estimated relative force accuracy = 3.6616741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.12481496 -4.3278282 10359.822 10359.844 12586.32 6.9708881e-05 -0.029436385 0.00086369937 -99.802089 10224.35 10224.371 12421.732 6.8797317e-05 -0.029051453 0.00085240501 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854604 -1.7809451 -2.4449552) to (3.0854604 1.7809451 2.4449552) with tilt (2.3267452e-09 2.8817296e-06 -1.5973475e-08) triclinic box = (-3.0854604 -1.7813915 -2.4449552) to (3.0854604 1.7813915 2.4449552) with tilt (2.3267452e-09 2.8817296e-06 -1.5973475e-08) triclinic box = (-3.0854604 -1.7813915 -2.4455681) to (3.0854604 1.7813915 2.4455681) with tilt (2.3267452e-09 2.8817296e-06 -1.5973475e-08) triclinic box = (-3.0854604 -1.7813915 -2.4455681) to (3.0854604 1.7813915 2.4455681) with tilt (2.3273285e-09 2.8817296e-06 -1.5973475e-08) triclinic box = (-3.0854604 -1.7813915 -2.4455681) to (3.0854604 1.7813915 2.4455681) with tilt (2.3273285e-09 2.882452e-06 -1.5973475e-08) triclinic box = (-3.0854604 -1.7813915 -2.4455681) to (3.0854604 1.7813915 2.4455681) with tilt (2.3273285e-09 2.882452e-06 -1.597748e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106935 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163265 estimated relative force accuracy = 3.662931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.11370654 -4.3278798 9419.2542 9419.2303 11253.583 0.0017374886 -0.028515593 -0.00036127634 -99.803281 9296.0812 9296.0576 11106.423 0.0017147679 -0.028142702 -0.00035655202 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0862337 -1.7813915 -2.4455681) to (3.0862337 1.7813915 2.4455681) with tilt (2.3273285e-09 2.882452e-06 -1.597748e-08) triclinic box = (-3.0862337 -1.781838 -2.4455681) to (3.0862337 1.781838 2.4455681) with tilt (2.3273285e-09 2.882452e-06 -1.597748e-08) triclinic box = (-3.0862337 -1.781838 -2.446181) to (3.0862337 1.781838 2.446181) with tilt (2.3273285e-09 2.882452e-06 -1.597748e-08) triclinic box = (-3.0862337 -1.781838 -2.446181) to (3.0862337 1.781838 2.446181) with tilt (2.3279118e-09 2.882452e-06 -1.597748e-08) triclinic box = (-3.0862337 -1.781838 -2.446181) to (3.0862337 1.781838 2.446181) with tilt (2.3279118e-09 2.8831744e-06 -1.597748e-08) triclinic box = (-3.0862337 -1.781838 -2.446181) to (3.0862337 1.781838 2.446181) with tilt (2.3279118e-09 2.8831744e-06 -1.5981484e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105757 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167446 estimated relative force accuracy = 3.6641901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.10259983 -4.327928 8483.6683 8483.6219 9925.3037 -0.0018074139 -0.043033464 -0.0001923459 -99.804391 8372.7296 8372.6838 9795.5132 -0.0017837788 -0.042470727 -0.00018983065 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.087007 -1.781838 -2.446181) to (3.087007 1.781838 2.446181) with tilt (2.3279118e-09 2.8831744e-06 -1.5981484e-08) triclinic box = (-3.087007 -1.7822845 -2.446181) to (3.087007 1.7822845 2.446181) with tilt (2.3279118e-09 2.8831744e-06 -1.5981484e-08) triclinic box = (-3.087007 -1.7822845 -2.446794) to (3.087007 1.7822845 2.446794) with tilt (2.3279118e-09 2.8831744e-06 -1.5981484e-08) triclinic box = (-3.087007 -1.7822845 -2.446794) to (3.087007 1.7822845 2.446794) with tilt (2.3284951e-09 2.8831744e-06 -1.5981484e-08) triclinic box = (-3.087007 -1.7822845 -2.446794) to (3.087007 1.7822845 2.446794) with tilt (2.3284951e-09 2.8838968e-06 -1.5981484e-08) triclinic box = (-3.087007 -1.7822845 -2.446794) to (3.087007 1.7822845 2.446794) with tilt (2.3284951e-09 2.8838968e-06 -1.5985489e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104579 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171634 estimated relative force accuracy = 3.6654513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.091493344 -4.327971 7552.2364 7552.2146 8602.0821 -0.0032840422 -0.014971027 -0.0016698254 -99.805384 7453.4778 7453.4563 8489.5949 -0.0032410977 -0.014775255 -0.0016479895 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877803 -1.7822845 -2.446794) to (3.0877803 1.7822845 2.446794) with tilt (2.3284951e-09 2.8838968e-06 -1.5985489e-08) triclinic box = (-3.0877803 -1.7827309 -2.446794) to (3.0877803 1.7827309 2.446794) with tilt (2.3284951e-09 2.8838968e-06 -1.5985489e-08) triclinic box = (-3.0877803 -1.7827309 -2.4474069) to (3.0877803 1.7827309 2.4474069) with tilt (2.3284951e-09 2.8838968e-06 -1.5985489e-08) triclinic box = (-3.0877803 -1.7827309 -2.4474069) to (3.0877803 1.7827309 2.4474069) with tilt (2.3290784e-09 2.8838968e-06 -1.5985489e-08) triclinic box = (-3.0877803 -1.7827309 -2.4474069) to (3.0877803 1.7827309 2.4474069) with tilt (2.3290784e-09 2.8846193e-06 -1.5985489e-08) triclinic box = (-3.0877803 -1.7827309 -2.4474069) to (3.0877803 1.7827309 2.4474069) with tilt (2.3290784e-09 2.8846193e-06 -1.5989493e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.311034 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012175828 estimated relative force accuracy = 3.6667146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.080386085 -4.3280068 6625.7311 6625.7493 7282.9792 -0.00060459593 -0.028877907 0.0021800671 -99.806209 6539.0882 6539.1062 7187.7416 -0.00059668979 -0.028500278 0.0021515589 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0885536 -1.7827309 -2.4474069) to (3.0885536 1.7827309 2.4474069) with tilt (2.3290784e-09 2.8846193e-06 -1.5989493e-08) triclinic box = (-3.0885536 -1.7831774 -2.4474069) to (3.0885536 1.7831774 2.4474069) with tilt (2.3290784e-09 2.8846193e-06 -1.5989493e-08) triclinic box = (-3.0885536 -1.7831774 -2.4480198) to (3.0885536 1.7831774 2.4480198) with tilt (2.3290784e-09 2.8846193e-06 -1.5989493e-08) triclinic box = (-3.0885536 -1.7831774 -2.4480198) to (3.0885536 1.7831774 2.4480198) with tilt (2.3296616e-09 2.8846193e-06 -1.5989493e-08) triclinic box = (-3.0885536 -1.7831774 -2.4480198) to (3.0885536 1.7831774 2.4480198) with tilt (2.3296616e-09 2.8853417e-06 -1.5989493e-08) triclinic box = (-3.0885536 -1.7831774 -2.4480198) to (3.0885536 1.7831774 2.4480198) with tilt (2.3296616e-09 2.8853417e-06 -1.5993497e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102222 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218003 estimated relative force accuracy = 3.6679799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.069281337 -4.328043 5703.9529 5703.9651 5966.9924 0.00074210931 -0.038931993 -0.0011144729 -99.807042 5629.3638 5629.3759 5888.9636 0.00073240495 -0.03842289 -0.0010998992 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893269 -1.7831774 -2.4480198) to (3.0893269 1.7831774 2.4480198) with tilt (2.3296616e-09 2.8853417e-06 -1.5993497e-08) triclinic box = (-3.0893269 -1.7836239 -2.4480198) to (3.0893269 1.7836239 2.4480198) with tilt (2.3296616e-09 2.8853417e-06 -1.5993497e-08) triclinic box = (-3.0893269 -1.7836239 -2.4486327) to (3.0893269 1.7836239 2.4486327) with tilt (2.3296616e-09 2.8853417e-06 -1.5993497e-08) triclinic box = (-3.0893269 -1.7836239 -2.4486327) to (3.0893269 1.7836239 2.4486327) with tilt (2.3302449e-09 2.8853417e-06 -1.5993497e-08) triclinic box = (-3.0893269 -1.7836239 -2.4486327) to (3.0893269 1.7836239 2.4486327) with tilt (2.3302449e-09 2.8860641e-06 -1.5993497e-08) triclinic box = (-3.0893269 -1.7836239 -2.4486327) to (3.0893269 1.7836239 2.4486327) with tilt (2.3302449e-09 2.8860641e-06 -1.5997502e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101044 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184239 estimated relative force accuracy = 3.6692474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.058176881 -4.3280645 4787.6745 4787.6567 4657.0709 -0.00068811857 -0.020637709 0.0034068239 -99.807539 4725.0673 4725.0498 4596.1716 -0.00067912023 -0.020367835 0.0033622737 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0901002 -1.7836239 -2.4486327) to (3.0901002 1.7836239 2.4486327) with tilt (2.3302449e-09 2.8860641e-06 -1.5997502e-08) triclinic box = (-3.0901002 -1.7840703 -2.4486327) to (3.0901002 1.7840703 2.4486327) with tilt (2.3302449e-09 2.8860641e-06 -1.5997502e-08) triclinic box = (-3.0901002 -1.7840703 -2.4492457) to (3.0901002 1.7840703 2.4492457) with tilt (2.3302449e-09 2.8860641e-06 -1.5997502e-08) triclinic box = (-3.0901002 -1.7840703 -2.4492457) to (3.0901002 1.7840703 2.4492457) with tilt (2.3308282e-09 2.8860641e-06 -1.5997502e-08) triclinic box = (-3.0901002 -1.7840703 -2.4492457) to (3.0901002 1.7840703 2.4492457) with tilt (2.3308282e-09 2.8867865e-06 -1.5997502e-08) triclinic box = (-3.0901002 -1.7840703 -2.4492457) to (3.0901002 1.7840703 2.4492457) with tilt (2.3308282e-09 2.8867865e-06 -1.6001506e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099866 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188455 estimated relative force accuracy = 3.670517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.047071618 -4.3280877 3875.0242 3875.0331 3350.8559 -0.0016495688 -0.03153205 -0.00096247661 -99.808075 3824.3516 3824.3603 3307.0376 -0.0016279979 -0.031119713 -0.00094989056 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908735 -1.7840703 -2.4492457) to (3.0908735 1.7840703 2.4492457) with tilt (2.3308282e-09 2.8867865e-06 -1.6001506e-08) triclinic box = (-3.0908735 -1.7845168 -2.4492457) to (3.0908735 1.7845168 2.4492457) with tilt (2.3308282e-09 2.8867865e-06 -1.6001506e-08) triclinic box = (-3.0908735 -1.7845168 -2.4498586) to (3.0908735 1.7845168 2.4498586) with tilt (2.3308282e-09 2.8867865e-06 -1.6001506e-08) triclinic box = (-3.0908735 -1.7845168 -2.4498586) to (3.0908735 1.7845168 2.4498586) with tilt (2.3314115e-09 2.8867865e-06 -1.6001506e-08) triclinic box = (-3.0908735 -1.7845168 -2.4498586) to (3.0908735 1.7845168 2.4498586) with tilt (2.3314115e-09 2.8875089e-06 -1.6001506e-08) triclinic box = (-3.0908735 -1.7845168 -2.4498586) to (3.0908735 1.7845168 2.4498586) with tilt (2.3314115e-09 2.8875089e-06 -1.6005511e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098689 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012192678 estimated relative force accuracy = 3.6717887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.035967696 -4.3281059 2967.5475 2967.5254 2048.0559 0.00046047049 -0.018615004 -0.00041983167 -99.808493 2928.7417 2928.7198 2021.274 0.00045444904 -0.018371581 -0.00041434164 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916468 -1.7845168 -2.4498586) to (3.0916468 1.7845168 2.4498586) with tilt (2.3314115e-09 2.8875089e-06 -1.6005511e-08) triclinic box = (-3.0916468 -1.7849633 -2.4498586) to (3.0916468 1.7849633 2.4498586) with tilt (2.3314115e-09 2.8875089e-06 -1.6005511e-08) triclinic box = (-3.0916468 -1.7849633 -2.4504715) to (3.0916468 1.7849633 2.4504715) with tilt (2.3314115e-09 2.8875089e-06 -1.6005511e-08) triclinic box = (-3.0916468 -1.7849633 -2.4504715) to (3.0916468 1.7849633 2.4504715) with tilt (2.3319948e-09 2.8875089e-06 -1.6005511e-08) triclinic box = (-3.0916468 -1.7849633 -2.4504715) to (3.0916468 1.7849633 2.4504715) with tilt (2.3319948e-09 2.8882314e-06 -1.6005511e-08) triclinic box = (-3.0916468 -1.7849633 -2.4504715) to (3.0916468 1.7849633 2.4504715) with tilt (2.3319948e-09 2.8882314e-06 -1.6009515e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097511 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012196907 estimated relative force accuracy = 3.6730624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.024865064 -4.3281115 2065.3807 2065.3642 750.60448 -0.0020604291 -0.031618645 -0.00066499649 -99.808623 2038.3723 2038.3559 740.78903 -0.0020334854 -0.031205176 -0.00065630051 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0924201 -1.7849633 -2.4504715) to (3.0924201 1.7849633 2.4504715) with tilt (2.3319948e-09 2.8882314e-06 -1.6009515e-08) triclinic box = (-3.0924201 -1.7854097 -2.4504715) to (3.0924201 1.7854097 2.4504715) with tilt (2.3319948e-09 2.8882314e-06 -1.6009515e-08) triclinic box = (-3.0924201 -1.7854097 -2.4510844) to (3.0924201 1.7854097 2.4510844) with tilt (2.3319948e-09 2.8882314e-06 -1.6009515e-08) triclinic box = (-3.0924201 -1.7854097 -2.4510844) to (3.0924201 1.7854097 2.4510844) with tilt (2.3325781e-09 2.8882314e-06 -1.6009515e-08) triclinic box = (-3.0924201 -1.7854097 -2.4510844) to (3.0924201 1.7854097 2.4510844) with tilt (2.3325781e-09 2.8889538e-06 -1.6009515e-08) triclinic box = (-3.0924201 -1.7854097 -2.4510844) to (3.0924201 1.7854097 2.4510844) with tilt (2.3325781e-09 2.8889538e-06 -1.6013519e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096334 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201144 estimated relative force accuracy = 3.6743383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.013762713 -4.3281218 1166.3838 1166.3631 -542.73824 0.00029226656 -0.022648234 0.0035630826 -99.808861 1151.1313 1151.1109 -535.641 0.00028844467 -0.022352069 0.0035164891 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931934 -1.7854097 -2.4510844) to (3.0931934 1.7854097 2.4510844) with tilt (2.3325781e-09 2.8889538e-06 -1.6013519e-08) triclinic box = (-3.0931934 -1.7858562 -2.4510844) to (3.0931934 1.7858562 2.4510844) with tilt (2.3325781e-09 2.8889538e-06 -1.6013519e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3325781e-09 2.8889538e-06 -1.6013519e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8889538e-06 -1.6013519e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6013519e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095157 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205388 estimated relative force accuracy = 3.6756162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.0041778885 -4.3281204 273.35529 273.3273 -1832.3624 -0.00049661793 -0.044160023 0.00016924185 -99.808828 269.7807 269.75308 -1808.4011 -0.00049012379 -0.043582554 0.00016702872 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0939667 -1.7858562 -2.4516973) to (3.0939667 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0939667 -1.7863027 -2.4516973) to (3.0939667 1.7863027 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0939667 -1.7863027 -2.4523103) to (3.0939667 1.7863027 2.4523103) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0939667 -1.7863027 -2.4523103) to (3.0939667 1.7863027 2.4523103) with tilt (2.3337447e-09 2.8896762e-06 -1.6017524e-08) triclinic box = (-3.0939667 -1.7863027 -2.4523103) to (3.0939667 1.7863027 2.4523103) with tilt (2.3337447e-09 2.8903986e-06 -1.6017524e-08) triclinic box = (-3.0939667 -1.7863027 -2.4523103) to (3.0939667 1.7863027 2.4523103) with tilt (2.3337447e-09 2.8903986e-06 -1.6021528e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109398 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012209638 estimated relative force accuracy = 3.6768963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.0084412499 -4.3281157 -615.55275 -615.55162 -3117.6997 -0.00040133125 -0.04323136 0.01020175 -99.80872 -607.50333 -607.50222 -3076.9304 -0.00039608315 -0.042666035 0.010068344 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.09474 -1.7863027 -2.4523103) to (3.09474 1.7863027 2.4523103) with tilt (2.3337447e-09 2.8903986e-06 -1.6021528e-08) triclinic box = (-3.09474 -1.7867491 -2.4523103) to (3.09474 1.7867491 2.4523103) with tilt (2.3337447e-09 2.8903986e-06 -1.6021528e-08) triclinic box = (-3.09474 -1.7867491 -2.4529232) to (3.09474 1.7867491 2.4529232) with tilt (2.3337447e-09 2.8903986e-06 -1.6021528e-08) triclinic box = (-3.09474 -1.7867491 -2.4529232) to (3.09474 1.7867491 2.4529232) with tilt (2.334328e-09 2.8903986e-06 -1.6021528e-08) triclinic box = (-3.09474 -1.7867491 -2.4529232) to (3.09474 1.7867491 2.4529232) with tilt (2.334328e-09 2.891121e-06 -1.6021528e-08) triclinic box = (-3.09474 -1.7867491 -2.4529232) to (3.09474 1.7867491 2.4529232) with tilt (2.334328e-09 2.891121e-06 -1.6025532e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092803 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012213896 estimated relative force accuracy = 3.6781784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.019541377 -4.3281055 -1499.9728 -1499.9841 -4398.3701 -0.00042064803 -0.014730557 0.0047436729 -99.808485 -1480.3581 -1480.3692 -4340.8538 -0.00041514733 -0.014537929 0.0046816411 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0955133 -1.7867491 -2.4529232) to (3.0955133 1.7867491 2.4529232) with tilt (2.334328e-09 2.891121e-06 -1.6025532e-08) triclinic box = (-3.0955133 -1.7871956 -2.4529232) to (3.0955133 1.7871956 2.4529232) with tilt (2.334328e-09 2.891121e-06 -1.6025532e-08) triclinic box = (-3.0955133 -1.7871956 -2.4535361) to (3.0955133 1.7871956 2.4535361) with tilt (2.334328e-09 2.891121e-06 -1.6025532e-08) triclinic box = (-3.0955133 -1.7871956 -2.4535361) to (3.0955133 1.7871956 2.4535361) with tilt (2.3349113e-09 2.891121e-06 -1.6025532e-08) triclinic box = (-3.0955133 -1.7871956 -2.4535361) to (3.0955133 1.7871956 2.4535361) with tilt (2.3349113e-09 2.8918435e-06 -1.6025532e-08) triclinic box = (-3.0955133 -1.7871956 -2.4535361) to (3.0955133 1.7871956 2.4535361) with tilt (2.3349113e-09 2.8918435e-06 -1.6029537e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091626 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001221816 estimated relative force accuracy = 3.6794627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.030641447 -4.3280902 -2379.7348 -2379.7006 -5675.1059 -0.0012019697 -0.010548407 -0.0026781276 -99.808131 -2348.6157 -2348.5819 -5600.8941 -0.0011862519 -0.010410468 -0.0026431065 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 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 | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962866 -1.7871956 -2.4535361) to (3.0962866 1.7871956 2.4535361) with tilt (2.3349113e-09 2.8918435e-06 -1.6029537e-08) triclinic box = (-3.0962866 -1.787642 -2.4535361) to (3.0962866 1.787642 2.4535361) with tilt (2.3349113e-09 2.8918435e-06 -1.6029537e-08) triclinic box = (-3.0962866 -1.787642 -2.454149) to (3.0962866 1.787642 2.454149) with tilt (2.3349113e-09 2.8918435e-06 -1.6029537e-08) triclinic box = (-3.0962866 -1.787642 -2.454149) to (3.0962866 1.787642 2.454149) with tilt (2.3354946e-09 2.8918435e-06 -1.6029537e-08) triclinic box = (-3.0962866 -1.787642 -2.454149) to (3.0962866 1.787642 2.454149) with tilt (2.3354946e-09 2.8925659e-06 -1.6029537e-08) triclinic box = (-3.0962866 -1.787642 -2.454149) to (3.0962866 1.787642 2.454149) with tilt (2.3354946e-09 2.8925659e-06 -1.6033541e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109045 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222432 estimated relative force accuracy = 3.680749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.041743166 -4.328062 -3251.0983 -3251.123 -6945.8548 -0.0010593085 -0.030710427 -0.007544027 -99.807481 -3208.5846 -3208.609 -6855.0257 -0.0010454562 -0.030308835 -0.0074453757 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970599 -1.787642 -2.454149) to (3.0970599 1.787642 2.454149) with tilt (2.3354946e-09 2.8925659e-06 -1.6033541e-08) triclinic box = (-3.0970599 -1.7880885 -2.454149) to (3.0970599 1.7880885 2.454149) with tilt (2.3354946e-09 2.8925659e-06 -1.6033541e-08) triclinic box = (-3.0970599 -1.7880885 -2.454762) to (3.0970599 1.7880885 2.454762) with tilt (2.3354946e-09 2.8925659e-06 -1.6033541e-08) triclinic box = (-3.0970599 -1.7880885 -2.454762) to (3.0970599 1.7880885 2.454762) with tilt (2.3360778e-09 2.8925659e-06 -1.6033541e-08) triclinic box = (-3.0970599 -1.7880885 -2.454762) to (3.0970599 1.7880885 2.454762) with tilt (2.3360778e-09 2.8932883e-06 -1.6033541e-08) triclinic box = (-3.0970599 -1.7880885 -2.454762) to (3.0970599 1.7880885 2.454762) with tilt (2.3360778e-09 2.8932883e-06 -1.6037546e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089273 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001222671 estimated relative force accuracy = 3.6820374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.052840203 -4.3280339 -4121.5875 -4121.6281 -8213.6737 -0.0022651879 -0.019975283 -0.00015550257 -99.806833 -4067.6906 -4067.7307 -8106.2657 -0.0022355666 -0.019714072 -0.00015346911 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0978332 -1.7880885 -2.454762) to (3.0978332 1.7880885 2.454762) with tilt (2.3360778e-09 2.8932883e-06 -1.6037546e-08) triclinic box = (-3.0978332 -1.788535 -2.454762) to (3.0978332 1.788535 2.454762) with tilt (2.3360778e-09 2.8932883e-06 -1.6037546e-08) triclinic box = (-3.0978332 -1.788535 -2.4553749) to (3.0978332 1.788535 2.4553749) with tilt (2.3360778e-09 2.8932883e-06 -1.6037546e-08) triclinic box = (-3.0978332 -1.788535 -2.4553749) to (3.0978332 1.788535 2.4553749) with tilt (2.3366611e-09 2.8932883e-06 -1.6037546e-08) triclinic box = (-3.0978332 -1.788535 -2.4553749) to (3.0978332 1.788535 2.4553749) with tilt (2.3366611e-09 2.8940107e-06 -1.6037546e-08) triclinic box = (-3.0978332 -1.788535 -2.4553749) to (3.0978332 1.788535 2.4553749) with tilt (2.3366611e-09 2.8940107e-06 -1.604155e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088097 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012230995 estimated relative force accuracy = 3.6833279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.06393862 -4.3280041 -4988.0369 -4988.0271 -9478.0291 -0.0021190079 -0.026680584 0.0018741566 -99.806146 -4922.8096 -4922.8 -9354.0875 -0.0020912982 -0.026331689 0.0018496488 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0986065 -1.788535 -2.4553749) to (3.0986065 1.788535 2.4553749) with tilt (2.3366611e-09 2.8940107e-06 -1.604155e-08) triclinic box = (-3.0986065 -1.7889814 -2.4553749) to (3.0986065 1.7889814 2.4553749) with tilt (2.3366611e-09 2.8940107e-06 -1.604155e-08) triclinic box = (-3.0986065 -1.7889814 -2.4559878) to (3.0986065 1.7889814 2.4559878) with tilt (2.3366611e-09 2.8940107e-06 -1.604155e-08) triclinic box = (-3.0986065 -1.7889814 -2.4559878) to (3.0986065 1.7889814 2.4559878) with tilt (2.3372444e-09 2.8940107e-06 -1.604155e-08) triclinic box = (-3.0986065 -1.7889814 -2.4559878) to (3.0986065 1.7889814 2.4559878) with tilt (2.3372444e-09 2.8947331e-06 -1.604155e-08) triclinic box = (-3.0986065 -1.7889814 -2.4559878) to (3.0986065 1.7889814 2.4559878) with tilt (2.3372444e-09 2.8947331e-06 -1.6045554e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086921 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235288 estimated relative force accuracy = 3.6846205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.075037399 -4.3279689 -5849.7032 -5849.6717 -10738.673 0.00067600415 -0.027503769 0.00058641108 -99.805335 -5773.2082 -5773.1771 -10598.246 0.00066716422 -0.027144109 0.00057874274 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993798 -1.7889814 -2.4559878) to (3.0993798 1.7889814 2.4559878) with tilt (2.3372444e-09 2.8947331e-06 -1.6045554e-08) triclinic box = (-3.0993798 -1.7894279 -2.4559878) to (3.0993798 1.7894279 2.4559878) with tilt (2.3372444e-09 2.8947331e-06 -1.6045554e-08) triclinic box = (-3.0993798 -1.7894279 -2.4566007) to (3.0993798 1.7894279 2.4566007) with tilt (2.3372444e-09 2.8947331e-06 -1.6045554e-08) triclinic box = (-3.0993798 -1.7894279 -2.4566007) to (3.0993798 1.7894279 2.4566007) with tilt (2.3378277e-09 2.8947331e-06 -1.6045554e-08) triclinic box = (-3.0993798 -1.7894279 -2.4566007) to (3.0993798 1.7894279 2.4566007) with tilt (2.3378277e-09 2.8954556e-06 -1.6045554e-08) triclinic box = (-3.0993798 -1.7894279 -2.4566007) to (3.0993798 1.7894279 2.4566007) with tilt (2.3378277e-09 2.8954556e-06 -1.6049559e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085745 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012239587 estimated relative force accuracy = 3.6859152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.086134239 -4.3279283 -6706.7524 -6706.7255 -11994.857 0.0026402912 -0.035526468 0.0043455326 -99.804399 -6619.05 -6619.0234 -11838.003 0.0026057649 -0.035061898 0.0042887072 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001531 -1.7894279 -2.4566007) to (3.1001531 1.7894279 2.4566007) with tilt (2.3378277e-09 2.8954556e-06 -1.6049559e-08) triclinic box = (-3.1001531 -1.7898744 -2.4566007) to (3.1001531 1.7898744 2.4566007) with tilt (2.3378277e-09 2.8954556e-06 -1.6049559e-08) triclinic box = (-3.1001531 -1.7898744 -2.4572137) to (3.1001531 1.7898744 2.4572137) with tilt (2.3378277e-09 2.8954556e-06 -1.6049559e-08) triclinic box = (-3.1001531 -1.7898744 -2.4572137) to (3.1001531 1.7898744 2.4572137) with tilt (2.338411e-09 2.8954556e-06 -1.6049559e-08) triclinic box = (-3.1001531 -1.7898744 -2.4572137) to (3.1001531 1.7898744 2.4572137) with tilt (2.338411e-09 2.896178e-06 -1.6049559e-08) triclinic box = (-3.1001531 -1.7898744 -2.4572137) to (3.1001531 1.7898744 2.4572137) with tilt (2.338411e-09 2.896178e-06 -1.6053563e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084569 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012243893 estimated relative force accuracy = 3.6872119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.097230054 -4.3278821 -7559.8438 -7559.841 -13246.779 -0.00041831666 -0.029072987 -0.0019047486 -99.803333 -7460.9857 -7460.983 -13073.555 -0.00041284644 -0.028692807 -0.0018798407 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1009264 -1.7898744 -2.4572137) to (3.1009264 1.7898744 2.4572137) with tilt (2.338411e-09 2.896178e-06 -1.6053563e-08) triclinic box = (-3.1009264 -1.7903208 -2.4572137) to (3.1009264 1.7903208 2.4572137) with tilt (2.338411e-09 2.896178e-06 -1.6053563e-08) triclinic box = (-3.1009264 -1.7903208 -2.4578266) to (3.1009264 1.7903208 2.4578266) with tilt (2.338411e-09 2.896178e-06 -1.6053563e-08) triclinic box = (-3.1009264 -1.7903208 -2.4578266) to (3.1009264 1.7903208 2.4578266) with tilt (2.3389943e-09 2.896178e-06 -1.6053563e-08) triclinic box = (-3.1009264 -1.7903208 -2.4578266) to (3.1009264 1.7903208 2.4578266) with tilt (2.3389943e-09 2.8969004e-06 -1.6053563e-08) triclinic box = (-3.1009264 -1.7903208 -2.4578266) to (3.1009264 1.7903208 2.4578266) with tilt (2.3389943e-09 2.8969004e-06 -1.6057567e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083393 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248206 estimated relative force accuracy = 3.6885108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.10832705 -4.3278322 -8408.1146 -8408.0772 -14494.988 -0.0026372602 -0.043532324 -0.00018196183 -99.802182 -8298.1639 -8298.127 -14305.441 -0.0026027735 -0.042963063 -0.00017958236 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1016997 -1.7903208 -2.4578266) to (3.1016997 1.7903208 2.4578266) with tilt (2.3389943e-09 2.8969004e-06 -1.6057567e-08) triclinic box = (-3.1016997 -1.7907673 -2.4578266) to (3.1016997 1.7907673 2.4578266) with tilt (2.3389943e-09 2.8969004e-06 -1.6057567e-08) triclinic box = (-3.1016997 -1.7907673 -2.4584395) to (3.1016997 1.7907673 2.4584395) with tilt (2.3389943e-09 2.8969004e-06 -1.6057567e-08) triclinic box = (-3.1016997 -1.7907673 -2.4584395) to (3.1016997 1.7907673 2.4584395) with tilt (2.3395776e-09 2.8969004e-06 -1.6057567e-08) triclinic box = (-3.1016997 -1.7907673 -2.4584395) to (3.1016997 1.7907673 2.4584395) with tilt (2.3395776e-09 2.8976228e-06 -1.6057567e-08) triclinic box = (-3.1016997 -1.7907673 -2.4584395) to (3.1016997 1.7907673 2.4584395) with tilt (2.3395776e-09 2.8976228e-06 -1.6061572e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082218 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252526 estimated relative force accuracy = 3.6898117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.11942312 -4.3277773 -9252.3309 -9252.3132 -15739.266 -0.0036283827 -0.0025758638 0.00079742452 -99.800917 -9131.3407 -9131.3231 -15533.448 -0.0035809353 -0.0025421799 0.00078699682 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.102473 -1.7907673 -2.4584395) to (3.102473 1.7907673 2.4584395) with tilt (2.3395776e-09 2.8976228e-06 -1.6061572e-08) triclinic box = (-3.102473 -1.7912138 -2.4584395) to (3.102473 1.7912138 2.4584395) with tilt (2.3395776e-09 2.8976228e-06 -1.6061572e-08) triclinic box = (-3.102473 -1.7912138 -2.4590524) to (3.102473 1.7912138 2.4590524) with tilt (2.3395776e-09 2.8976228e-06 -1.6061572e-08) triclinic box = (-3.102473 -1.7912138 -2.4590524) to (3.102473 1.7912138 2.4590524) with tilt (2.3401609e-09 2.8976228e-06 -1.6061572e-08) triclinic box = (-3.102473 -1.7912138 -2.4590524) to (3.102473 1.7912138 2.4590524) with tilt (2.3401609e-09 2.8983452e-06 -1.6061572e-08) triclinic box = (-3.102473 -1.7912138 -2.4590524) to (3.102473 1.7912138 2.4590524) with tilt (2.3401609e-09 2.8983452e-06 -1.6065576e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081043 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012256853 estimated relative force accuracy = 3.6911147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.13051795 -4.3277146 -10091.599 -10091.584 -16979.12 0.00021676043 -0.018633815 -0.00049065474 -99.799471 -9959.6334 -9959.6195 -16757.088 0.00021392591 -0.018390145 -0.00048423858 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1032463 -1.7912138 -2.4590524) to (3.1032463 1.7912138 2.4590524) with tilt (2.3401609e-09 2.8983452e-06 -1.6065576e-08) triclinic box = (-3.1032463 -1.7916602 -2.4590524) to (3.1032463 1.7916602 2.4590524) with tilt (2.3401609e-09 2.8983452e-06 -1.6065576e-08) triclinic box = (-3.1032463 -1.7916602 -2.4596654) to (3.1032463 1.7916602 2.4596654) with tilt (2.3401609e-09 2.8983452e-06 -1.6065576e-08) triclinic box = (-3.1032463 -1.7916602 -2.4596654) to (3.1032463 1.7916602 2.4596654) with tilt (2.3407442e-09 2.8983452e-06 -1.6065576e-08) triclinic box = (-3.1032463 -1.7916602 -2.4596654) to (3.1032463 1.7916602 2.4596654) with tilt (2.3407442e-09 2.8990676e-06 -1.6065576e-08) triclinic box = (-3.1032463 -1.7916602 -2.4596654) to (3.1032463 1.7916602 2.4596654) with tilt (2.3407442e-09 2.8990676e-06 -1.6069581e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079867 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261186 estimated relative force accuracy = 3.6924199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.14161075 -4.3276507 -10926.947 -10926.954 -18215.039 0.00062060995 -0.022258719 -0.00161198 -99.797996 -10784.058 -10784.065 -17976.846 0.0006124944 -0.021967647 -0.0015909006 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1040196 -1.7916602 -2.4596654) to (3.1040196 1.7916602 2.4596654) with tilt (2.3407442e-09 2.8990676e-06 -1.6069581e-08) triclinic box = (-3.1040196 -1.7921067 -2.4596654) to (3.1040196 1.7921067 2.4596654) with tilt (2.3407442e-09 2.8990676e-06 -1.6069581e-08) triclinic box = (-3.1040196 -1.7921067 -2.4602783) to (3.1040196 1.7921067 2.4602783) with tilt (2.3407442e-09 2.8990676e-06 -1.6069581e-08) triclinic box = (-3.1040196 -1.7921067 -2.4602783) to (3.1040196 1.7921067 2.4602783) with tilt (2.3413275e-09 2.8990676e-06 -1.6069581e-08) triclinic box = (-3.1040196 -1.7921067 -2.4602783) to (3.1040196 1.7921067 2.4602783) with tilt (2.3413275e-09 2.8997901e-06 -1.6069581e-08) triclinic box = (-3.1040196 -1.7921067 -2.4602783) to (3.1040196 1.7921067 2.4602783) with tilt (2.3413275e-09 2.8997901e-06 -1.6073585e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078692 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265527 estimated relative force accuracy = 3.693727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.15270528 -4.3275771 -11757.303 -11757.305 -19446.991 0.0043707681 -0.021383224 -0.00040437228 -99.7963 -11603.556 -11603.557 -19192.688 0.0043136127 -0.021103601 -0.00039908441 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047929 -1.7921067 -2.4602783) to (3.1047929 1.7921067 2.4602783) with tilt (2.3413275e-09 2.8997901e-06 -1.6073585e-08) triclinic box = (-3.1047929 -1.7925531 -2.4602783) to (3.1047929 1.7925531 2.4602783) with tilt (2.3413275e-09 2.8997901e-06 -1.6073585e-08) triclinic box = (-3.1047929 -1.7925531 -2.4608912) to (3.1047929 1.7925531 2.4608912) with tilt (2.3413275e-09 2.8997901e-06 -1.6073585e-08) triclinic box = (-3.1047929 -1.7925531 -2.4608912) to (3.1047929 1.7925531 2.4608912) with tilt (2.3419107e-09 2.8997901e-06 -1.6073585e-08) triclinic box = (-3.1047929 -1.7925531 -2.4608912) to (3.1047929 1.7925531 2.4608912) with tilt (2.3419107e-09 2.9005125e-06 -1.6073585e-08) triclinic box = (-3.1047929 -1.7925531 -2.4608912) to (3.1047929 1.7925531 2.4608912) with tilt (2.3419107e-09 2.9005125e-06 -1.6077589e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077518 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012269875 estimated relative force accuracy = 3.6950363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.16379885 -4.3275039 -12583.991 -12584.018 -20675.296 0.0020092155 -0.01978962 -0.010289413 -99.794612 -12419.434 -12419.46 -20404.931 0.0019829416 -0.019530836 -0.010154861 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1055662 -1.7925531 -2.4608912) to (3.1055662 1.7925531 2.4608912) with tilt (2.3419107e-09 2.9005125e-06 -1.6077589e-08) triclinic box = (-3.1055662 -1.7929996 -2.4608912) to (3.1055662 1.7929996 2.4608912) with tilt (2.3419107e-09 2.9005125e-06 -1.6077589e-08) triclinic box = (-3.1055662 -1.7929996 -2.4615041) to (3.1055662 1.7929996 2.4615041) with tilt (2.3419107e-09 2.9005125e-06 -1.6077589e-08) triclinic box = (-3.1055662 -1.7929996 -2.4615041) to (3.1055662 1.7929996 2.4615041) with tilt (2.342494e-09 2.9005125e-06 -1.6077589e-08) triclinic box = (-3.1055662 -1.7929996 -2.4615041) to (3.1055662 1.7929996 2.4615041) with tilt (2.342494e-09 2.9012349e-06 -1.6077589e-08) triclinic box = (-3.1055662 -1.7929996 -2.4615041) to (3.1055662 1.7929996 2.4615041) with tilt (2.342494e-09 2.9012349e-06 -1.6081594e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076343 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274229 estimated relative force accuracy = 3.6963477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.17489001 -4.3274249 -13406.479 -13406.473 -21899.244 -0.0038035464 -0.035351624 -0.0044473025 -99.79279 -13231.166 -13231.16 -21612.873 -0.0037538084 -0.034889341 -0.0043891464 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063395 -1.7929996 -2.4615041) to (3.1063395 1.7929996 2.4615041) with tilt (2.342494e-09 2.9012349e-06 -1.6081594e-08) triclinic box = (-3.1063395 -1.7934461 -2.4615041) to (3.1063395 1.7934461 2.4615041) with tilt (2.342494e-09 2.9012349e-06 -1.6081594e-08) triclinic box = (-3.1063395 -1.7934461 -2.4621171) to (3.1063395 1.7934461 2.4621171) with tilt (2.342494e-09 2.9012349e-06 -1.6081594e-08) triclinic box = (-3.1063395 -1.7934461 -2.4621171) to (3.1063395 1.7934461 2.4621171) with tilt (2.3430773e-09 2.9012349e-06 -1.6081594e-08) triclinic box = (-3.1063395 -1.7934461 -2.4621171) to (3.1063395 1.7934461 2.4621171) with tilt (2.3430773e-09 2.9019573e-06 -1.6081594e-08) triclinic box = (-3.1063395 -1.7934461 -2.4621171) to (3.1063395 1.7934461 2.4621171) with tilt (2.3430773e-09 2.9019573e-06 -1.6085598e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075168 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278591 estimated relative force accuracy = 3.6976611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.1859823 -4.3273351 -14224.126 -14224.103 -23119.21 -0.0014863382 -0.02529829 0.00019069088 -99.790719 -14038.121 -14038.098 -22816.886 -0.0014669017 -0.024967471 0.00018819727 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1071128 -1.7934461 -2.4621171) to (3.1071128 1.7934461 2.4621171) with tilt (2.3430773e-09 2.9019573e-06 -1.6085598e-08) triclinic box = (-3.1071128 -1.7938925 -2.4621171) to (3.1071128 1.7938925 2.4621171) with tilt (2.3430773e-09 2.9019573e-06 -1.6085598e-08) triclinic box = (-3.1071128 -1.7938925 -2.46273) to (3.1071128 1.7938925 2.46273) with tilt (2.3430773e-09 2.9019573e-06 -1.6085598e-08) triclinic box = (-3.1071128 -1.7938925 -2.46273) to (3.1071128 1.7938925 2.46273) with tilt (2.3436606e-09 2.9019573e-06 -1.6085598e-08) triclinic box = (-3.1071128 -1.7938925 -2.46273) to (3.1071128 1.7938925 2.46273) with tilt (2.3436606e-09 2.9026797e-06 -1.6085598e-08) triclinic box = (-3.1071128 -1.7938925 -2.46273) to (3.1071128 1.7938925 2.46273) with tilt (2.3436606e-09 2.9026797e-06 -1.6089603e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073994 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012282959 estimated relative force accuracy = 3.6989766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.19707502 -4.3272488 -15038.182 -15038.168 -24335.986 0.00021217923 -0.030666196 0.0049861233 -99.788728 -14841.532 -14841.518 -24017.751 0.00020940462 -0.030265182 0.0049209211 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078861 -1.7938925 -2.46273) to (3.1078861 1.7938925 2.46273) with tilt (2.3436606e-09 2.9026797e-06 -1.6089603e-08) triclinic box = (-3.1078861 -1.794339 -2.46273) to (3.1078861 1.794339 2.46273) with tilt (2.3436606e-09 2.9026797e-06 -1.6089603e-08) triclinic box = (-3.1078861 -1.794339 -2.4633429) to (3.1078861 1.794339 2.4633429) with tilt (2.3436606e-09 2.9026797e-06 -1.6089603e-08) triclinic box = (-3.1078861 -1.794339 -2.4633429) to (3.1078861 1.794339 2.4633429) with tilt (2.3442439e-09 2.9026797e-06 -1.6089603e-08) triclinic box = (-3.1078861 -1.794339 -2.4633429) to (3.1078861 1.794339 2.4633429) with tilt (2.3442439e-09 2.9034022e-06 -1.6089603e-08) triclinic box = (-3.1078861 -1.794339 -2.4633429) to (3.1078861 1.794339 2.4633429) with tilt (2.3442439e-09 2.9034022e-06 -1.6093607e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107282 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287334 estimated relative force accuracy = 3.7002942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.20816531 -4.3271527 -15847.59 -15847.595 -25548.045 -0.00033354511 -0.019229999 -0.00097820261 -99.786513 -15640.355 -15640.36 -25213.96 -0.00032918343 -0.018978534 -0.00096541091 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1086594 -1.794339 -2.4633429) to (3.1086594 1.794339 2.4633429) with tilt (2.3442439e-09 2.9034022e-06 -1.6093607e-08) triclinic box = (-3.1086594 -1.7947855 -2.4633429) to (3.1086594 1.7947855 2.4633429) with tilt (2.3442439e-09 2.9034022e-06 -1.6093607e-08) triclinic box = (-3.1086594 -1.7947855 -2.4639558) to (3.1086594 1.7947855 2.4639558) with tilt (2.3442439e-09 2.9034022e-06 -1.6093607e-08) triclinic box = (-3.1086594 -1.7947855 -2.4639558) to (3.1086594 1.7947855 2.4639558) with tilt (2.3448272e-09 2.9034022e-06 -1.6093607e-08) triclinic box = (-3.1086594 -1.7947855 -2.4639558) to (3.1086594 1.7947855 2.4639558) with tilt (2.3448272e-09 2.9041246e-06 -1.6093607e-08) triclinic box = (-3.1086594 -1.7947855 -2.4639558) to (3.1086594 1.7947855 2.4639558) with tilt (2.3448272e-09 2.9041246e-06 -1.6097611e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071645 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012291716 estimated relative force accuracy = 3.7016139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 745 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0.21925495 -4.327049 -16652.489 -16652.481 -26756.023 -0.0008230254 -0.028219675 0.00074939723 -99.784122 -16434.728 -16434.721 -26406.142 -0.00081226292 -0.027850654 0.00073959756 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 422.95577226568673268 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0931934 -1.7947855 -2.4639558) to (3.0931934 1.7947855 2.4639558) with tilt (2.3448272e-09 2.9041246e-06 -1.6097611e-08) triclinic box = (-3.0931934 -1.7858562 -2.4639558) to (3.0931934 1.7858562 2.4639558) with tilt (2.3448272e-09 2.9041246e-06 -1.6097611e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3448272e-09 2.9041246e-06 -1.6097611e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3331614e-09 2.9041246e-06 -1.6097611e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6097611e-08) triclinic box = (-3.0931934 -1.7858562 -2.4516973) to (3.0931934 1.7858562 2.4516973) with tilt (2.3331614e-09 2.8896762e-06 -1.6017524e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095157 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205388 estimated relative force accuracy = 3.6756162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 745 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 745 0 -4.3281204 273.35529 273.3273 -1832.3624 -0.00049661974 -0.04416001 0.000169239 -99.808828 269.7807 269.75308 -1808.4011 -0.00049012558 -0.043582541 0.0001670259 748 0 -4.3281206 278.55698 278.55439 -1791.8371 0.0010145384 -0.037749694 0.0014651601 -99.808833 274.91437 274.91181 -1768.4057 0.0010012716 -0.037256052 0.0014460006 Loop time of 0.0114346 on 1 procs for 3 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8088284473436 -99.8088327926938 -99.8088327926938 Force two-norm initial, final = 2.9205363 2.8611859 Force max component initial, final = 2.8576453 2.7944588 Final line search alpha, max atom move = 8.7365977e-09 2.4414062e-08 Iterations, force evaluations = 3 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024892 | 0.0024892 | 0.0024892 | 0.0 | 21.77 Bond | 7.392e-06 | 7.392e-06 | 7.392e-06 | 0.0 | 0.06 Kspace | 0.00308 | 0.00308 | 0.00308 | 0.0 | 26.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027028 | 0.00027028 | 0.00027028 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.225e-06 | 3.225e-06 | 3.225e-06 | 0.0 | 0.03 Other | | 0.005585 | | | 48.84 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095172 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220533 estimated relative force accuracy = 3.6755989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 748 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 748 0.0037789832 -4.3281206 278.55696 278.55437 -1791.9521 0.0010145386 -0.037752825 0.0014652446 -99.808833 274.91434 274.91178 -1768.5192 0.0010012717 -0.037259141 0.001446084 749 0.0038185244 -4.3281202 278.47951 278.48916 -1794.1138 -0.002098555 -0.029276006 -0.0016966164 -99.808823 274.8379 274.84743 -1770.6526 -0.0020711127 -0.028893172 -0.0016744302 Loop time of 0.000731203 on 1 procs for 1 steps with 10 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 = -99.8088327929314 -99.8088327929314 -99.808822651448 Force two-norm initial, final = 0.22767054 0.22791245 Force max component initial, final = 0.087145424 0.088057266 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0002926 | 0.0002926 | 0.0002926 | 0.0 | 40.02 Bond | 1.082e-06 | 1.082e-06 | 1.082e-06 | 0.0 | 0.15 Kspace | 0.00037663 | 0.00037663 | 0.00037663 | 0.0 | 51.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.399e-05 | 3.399e-05 | 3.399e-05 | 0.0 | 4.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.69e-05 | | | 3.68 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (-3.0777333 -1.7858596 -2.4516667) to (3.0777333 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0777333 -1.7769303 -2.4516667) to (3.0777333 1.7769303 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0777333 -1.7769303 -2.4394084) to (3.0777333 1.7769303 2.4394084) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0777333 -1.7769303 -2.4394084) to (3.0777333 1.7769303 2.4394084) with tilt (2.2892445e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0777333 -1.7769303 -2.4394084) to (3.0777333 1.7769303 2.4394084) with tilt (2.2892445e-09 2.8734012e-06 -1.6012943e-08) triclinic box = (-3.0777333 -1.7769303 -2.4394084) to (3.0777333 1.7769303 2.4394084) with tilt (2.2892445e-09 2.8734012e-06 -1.5932878e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118744 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012121784 estimated relative force accuracy = 3.6504392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.22528758 -4.3271218 19044.539 19044.516 24814.755 -0.00055817298 -0.033158685 0.0013528295 -99.785799 18795.499 18795.476 24490.259 -0.0005508739 -0.032725078 0.0013351389 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0785066 -1.7769303 -2.4394084) to (3.0785066 1.7769303 2.4394084) with tilt (2.2892445e-09 2.8734012e-06 -1.5932878e-08) triclinic box = (-3.0785066 -1.7773767 -2.4394084) to (3.0785066 1.7773767 2.4394084) with tilt (2.2892445e-09 2.8734012e-06 -1.5932878e-08) triclinic box = (-3.0785066 -1.7773767 -2.4400213) to (3.0785066 1.7773767 2.4400213) with tilt (2.2892445e-09 2.8734012e-06 -1.5932878e-08) triclinic box = (-3.0785066 -1.7773767 -2.4400213) to (3.0785066 1.7773767 2.4400213) with tilt (2.2898197e-09 2.8734012e-06 -1.5932878e-08) triclinic box = (-3.0785066 -1.7773767 -2.4400213) to (3.0785066 1.7773767 2.4400213) with tilt (2.2898197e-09 2.8741232e-06 -1.5932878e-08) triclinic box = (-3.0785066 -1.7773767 -2.4400213) to (3.0785066 1.7773767 2.4400213) with tilt (2.2898197e-09 2.8741232e-06 -1.5936882e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117564 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012125895 estimated relative force accuracy = 3.6516772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.21417414 -4.3272014 18069.192 18069.145 23444.389 -9.5809801e-05 -0.016858198 -0.0009123853 -99.787637 17832.906 17832.86 23137.813 -9.4556921e-05 -0.016637748 -0.00090045428 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0792799 -1.7773767 -2.4400213) to (3.0792799 1.7773767 2.4400213) with tilt (2.2898197e-09 2.8741232e-06 -1.5936882e-08) triclinic box = (-3.0792799 -1.7778232 -2.4400213) to (3.0792799 1.7778232 2.4400213) with tilt (2.2898197e-09 2.8741232e-06 -1.5936882e-08) triclinic box = (-3.0792799 -1.7778232 -2.4406342) to (3.0792799 1.7778232 2.4406342) with tilt (2.2898197e-09 2.8741232e-06 -1.5936882e-08) triclinic box = (-3.0792799 -1.7778232 -2.4406342) to (3.0792799 1.7778232 2.4406342) with tilt (2.2903949e-09 2.8741232e-06 -1.5936882e-08) triclinic box = (-3.0792799 -1.7778232 -2.4406342) to (3.0792799 1.7778232 2.4406342) with tilt (2.2903949e-09 2.8748451e-06 -1.5936882e-08) triclinic box = (-3.0792799 -1.7778232 -2.4406342) to (3.0792799 1.7778232 2.4406342) with tilt (2.2903949e-09 2.8748451e-06 -1.5940885e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116384 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130013 estimated relative force accuracy = 3.6529173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.2030613 -4.3273001 17088.432 17088.425 22076.508 0.00040565453 -0.024491665 -0.0023291932 -99.789912 16864.972 16864.965 21787.82 0.00040034989 -0.024171394 -0.002298735 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0800532 -1.7778232 -2.4406342) to (3.0800532 1.7778232 2.4406342) with tilt (2.2903949e-09 2.8748451e-06 -1.5940885e-08) triclinic box = (-3.0800532 -1.7782696 -2.4406342) to (3.0800532 1.7782696 2.4406342) with tilt (2.2903949e-09 2.8748451e-06 -1.5940885e-08) triclinic box = (-3.0800532 -1.7782696 -2.4412471) to (3.0800532 1.7782696 2.4412471) with tilt (2.2903949e-09 2.8748451e-06 -1.5940885e-08) triclinic box = (-3.0800532 -1.7782696 -2.4412471) to (3.0800532 1.7782696 2.4412471) with tilt (2.2909701e-09 2.8748451e-06 -1.5940885e-08) triclinic box = (-3.0800532 -1.7782696 -2.4412471) to (3.0800532 1.7782696 2.4412471) with tilt (2.2909701e-09 2.8755671e-06 -1.5940885e-08) triclinic box = (-3.0800532 -1.7782696 -2.4412471) to (3.0800532 1.7782696 2.4412471) with tilt (2.2909701e-09 2.8755671e-06 -1.5944888e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115204 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134138 estimated relative force accuracy = 3.6541595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.19194927 -4.3273927 16113.143 16113.188 20712.441 -0.0027733358 -0.024878722 0.0033717035 -99.792046 15902.436 15902.48 20441.59 -0.0027370696 -0.02455339 0.0033276126 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 460.1% 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 | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0808265 -1.7782696 -2.4412471) to (3.0808265 1.7782696 2.4412471) with tilt (2.2909701e-09 2.8755671e-06 -1.5944888e-08) triclinic box = (-3.0808265 -1.7787161 -2.4412471) to (3.0808265 1.7787161 2.4412471) with tilt (2.2909701e-09 2.8755671e-06 -1.5944888e-08) triclinic box = (-3.0808265 -1.7787161 -2.44186) to (3.0808265 1.7787161 2.44186) with tilt (2.2909701e-09 2.8755671e-06 -1.5944888e-08) triclinic box = (-3.0808265 -1.7787161 -2.44186) to (3.0808265 1.7787161 2.44186) with tilt (2.2915452e-09 2.8755671e-06 -1.5944888e-08) triclinic box = (-3.0808265 -1.7787161 -2.44186) to (3.0808265 1.7787161 2.44186) with tilt (2.2915452e-09 2.8762891e-06 -1.5944888e-08) triclinic box = (-3.0808265 -1.7787161 -2.44186) to (3.0808265 1.7787161 2.44186) with tilt (2.2915452e-09 2.8762891e-06 -1.5948891e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114025 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001213827 estimated relative force accuracy = 3.6554038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.18083816 -4.3274767 15143.255 15143.259 19353.18 -0.00033282562 -0.03779073 -0.0029278889 -99.793984 14945.231 14945.235 19100.104 -0.00032847334 -0.037296551 -0.0028896017 Loop time of 4.8e-07 on 1 procs for 0 steps with 10 atoms 208.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.8e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0815998 -1.7787161 -2.44186) to (3.0815998 1.7787161 2.44186) with tilt (2.2915452e-09 2.8762891e-06 -1.5948891e-08) triclinic box = (-3.0815998 -1.7791626 -2.44186) to (3.0815998 1.7791626 2.44186) with tilt (2.2915452e-09 2.8762891e-06 -1.5948891e-08) triclinic box = (-3.0815998 -1.7791626 -2.442473) to (3.0815998 1.7791626 2.442473) with tilt (2.2915452e-09 2.8762891e-06 -1.5948891e-08) triclinic box = (-3.0815998 -1.7791626 -2.442473) to (3.0815998 1.7791626 2.442473) with tilt (2.2921204e-09 2.8762891e-06 -1.5948891e-08) triclinic box = (-3.0815998 -1.7791626 -2.442473) to (3.0815998 1.7791626 2.442473) with tilt (2.2921204e-09 2.877011e-06 -1.5948891e-08) triclinic box = (-3.0815998 -1.7791626 -2.442473) to (3.0815998 1.7791626 2.442473) with tilt (2.2921204e-09 2.877011e-06 -1.5952895e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112845 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142409 estimated relative force accuracy = 3.6566503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.16972743 -4.3275568 14177.949 14177.918 17998.937 -0.0033882879 -0.041730219 0.0012350926 -99.795832 13992.548 13992.517 17763.569 -0.0033439801 -0.041184524 0.0012189417 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0823731 -1.7791626 -2.442473) to (3.0823731 1.7791626 2.442473) with tilt (2.2921204e-09 2.877011e-06 -1.5952895e-08) triclinic box = (-3.0823731 -1.779609 -2.442473) to (3.0823731 1.779609 2.442473) with tilt (2.2921204e-09 2.877011e-06 -1.5952895e-08) triclinic box = (-3.0823731 -1.779609 -2.4430859) to (3.0823731 1.779609 2.4430859) with tilt (2.2921204e-09 2.877011e-06 -1.5952895e-08) triclinic box = (-3.0823731 -1.779609 -2.4430859) to (3.0823731 1.779609 2.4430859) with tilt (2.2926956e-09 2.877011e-06 -1.5952895e-08) triclinic box = (-3.0823731 -1.779609 -2.4430859) to (3.0823731 1.779609 2.4430859) with tilt (2.2926956e-09 2.877733e-06 -1.5952895e-08) triclinic box = (-3.0823731 -1.779609 -2.4430859) to (3.0823731 1.779609 2.4430859) with tilt (2.2926956e-09 2.877733e-06 -1.5956898e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111666 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146554 estimated relative force accuracy = 3.6578988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.15861607 -4.3276335 13217.28 13217.264 16648.706 -0.0012968595 -0.034767148 0.0028582927 -99.7976 13044.441 13044.425 16430.995 -0.0012799008 -0.034312508 0.0028209156 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0831464 -1.779609 -2.4430859) to (3.0831464 1.779609 2.4430859) with tilt (2.2926956e-09 2.877733e-06 -1.5956898e-08) triclinic box = (-3.0831464 -1.7800555 -2.4430859) to (3.0831464 1.7800555 2.4430859) with tilt (2.2926956e-09 2.877733e-06 -1.5956898e-08) triclinic box = (-3.0831464 -1.7800555 -2.4436988) to (3.0831464 1.7800555 2.4436988) with tilt (2.2926956e-09 2.877733e-06 -1.5956898e-08) triclinic box = (-3.0831464 -1.7800555 -2.4436988) to (3.0831464 1.7800555 2.4436988) with tilt (2.2932708e-09 2.877733e-06 -1.5956898e-08) triclinic box = (-3.0831464 -1.7800555 -2.4436988) to (3.0831464 1.7800555 2.4436988) with tilt (2.2932708e-09 2.8784549e-06 -1.5956898e-08) triclinic box = (-3.0831464 -1.7800555 -2.4436988) to (3.0831464 1.7800555 2.4436988) with tilt (2.2932708e-09 2.8784549e-06 -1.5960901e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110487 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012150707 estimated relative force accuracy = 3.6591494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.1475083 -4.327703 12261.912 12261.904 15302.419 -0.0042195252 -0.038312449 0.0041333628 -99.799204 12101.566 12101.559 15102.313 -0.0041643476 -0.037811447 0.0040793119 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0839197 -1.7800555 -2.4436988) to (3.0839197 1.7800555 2.4436988) with tilt (2.2932708e-09 2.8784549e-06 -1.5960901e-08) triclinic box = (-3.0839197 -1.780502 -2.4436988) to (3.0839197 1.780502 2.4436988) with tilt (2.2932708e-09 2.8784549e-06 -1.5960901e-08) triclinic box = (-3.0839197 -1.780502 -2.4443117) to (3.0839197 1.780502 2.4443117) with tilt (2.2932708e-09 2.8784549e-06 -1.5960901e-08) triclinic box = (-3.0839197 -1.780502 -2.4443117) to (3.0839197 1.780502 2.4443117) with tilt (2.293846e-09 2.8784549e-06 -1.5960901e-08) triclinic box = (-3.0839197 -1.780502 -2.4443117) to (3.0839197 1.780502 2.4443117) with tilt (2.293846e-09 2.8791769e-06 -1.5960901e-08) triclinic box = (-3.0839197 -1.780502 -2.4443117) to (3.0839197 1.780502 2.4443117) with tilt (2.293846e-09 2.8791769e-06 -1.5964904e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109308 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012154867 estimated relative force accuracy = 3.6604022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.13639833 -4.3277657 11311.882 11311.873 13961.382 -0.00030347407 -0.014787625 -0.0011446977 -99.800649 11163.959 11163.951 13778.813 -0.00029950563 -0.014594251 -0.0011297288 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.084693 -1.780502 -2.4443117) to (3.084693 1.780502 2.4443117) with tilt (2.293846e-09 2.8791769e-06 -1.5964904e-08) triclinic box = (-3.084693 -1.7809484 -2.4443117) to (3.084693 1.7809484 2.4443117) with tilt (2.293846e-09 2.8791769e-06 -1.5964904e-08) triclinic box = (-3.084693 -1.7809484 -2.4449246) to (3.084693 1.7809484 2.4449246) with tilt (2.293846e-09 2.8791769e-06 -1.5964904e-08) triclinic box = (-3.084693 -1.7809484 -2.4449246) to (3.084693 1.7809484 2.4449246) with tilt (2.2944212e-09 2.8791769e-06 -1.5964904e-08) triclinic box = (-3.084693 -1.7809484 -2.4449246) to (3.084693 1.7809484 2.4449246) with tilt (2.2944212e-09 2.8798989e-06 -1.5964904e-08) triclinic box = (-3.084693 -1.7809484 -2.4449246) to (3.084693 1.7809484 2.4449246) with tilt (2.2944212e-09 2.8798989e-06 -1.5968907e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108129 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159034 estimated relative force accuracy = 3.661657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.12529037 -4.3278275 10365.404 10365.417 12624.855 0.00016430135 -0.021168319 -0.0001990631 -99.802073 10229.859 10229.872 12459.763 0.00016215283 -0.020891506 -0.00019646 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0854663 -1.7809484 -2.4449246) to (3.0854663 1.7809484 2.4449246) with tilt (2.2944212e-09 2.8798989e-06 -1.5968907e-08) triclinic box = (-3.0854663 -1.7813949 -2.4449246) to (3.0854663 1.7813949 2.4449246) with tilt (2.2944212e-09 2.8798989e-06 -1.5968907e-08) triclinic box = (-3.0854663 -1.7813949 -2.4455375) to (3.0854663 1.7813949 2.4455375) with tilt (2.2944212e-09 2.8798989e-06 -1.5968907e-08) triclinic box = (-3.0854663 -1.7813949 -2.4455375) to (3.0854663 1.7813949 2.4455375) with tilt (2.2949964e-09 2.8798989e-06 -1.5968907e-08) triclinic box = (-3.0854663 -1.7813949 -2.4455375) to (3.0854663 1.7813949 2.4455375) with tilt (2.2949964e-09 2.8806208e-06 -1.5968907e-08) triclinic box = (-3.0854663 -1.7813949 -2.4455375) to (3.0854663 1.7813949 2.4455375) with tilt (2.2949964e-09 2.8806208e-06 -1.5972911e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110695 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163208 estimated relative force accuracy = 3.662914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.11418219 -4.327879 9424.7939 9424.8308 11292.148 0.0026489409 -0.010303903 -0.0020841887 -99.803262 9301.5484 9301.5848 11144.484 0.0026143014 -0.010169161 -0.0020569344 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0862396 -1.7813949 -2.4455375) to (3.0862396 1.7813949 2.4455375) with tilt (2.2949964e-09 2.8806208e-06 -1.5972911e-08) triclinic box = (-3.0862396 -1.7818414 -2.4455375) to (3.0862396 1.7818414 2.4455375) with tilt (2.2949964e-09 2.8806208e-06 -1.5972911e-08) triclinic box = (-3.0862396 -1.7818414 -2.4461505) to (3.0862396 1.7818414 2.4461505) with tilt (2.2949964e-09 2.8806208e-06 -1.5972911e-08) triclinic box = (-3.0862396 -1.7818414 -2.4461505) to (3.0862396 1.7818414 2.4461505) with tilt (2.2955716e-09 2.8806208e-06 -1.5972911e-08) triclinic box = (-3.0862396 -1.7818414 -2.4461505) to (3.0862396 1.7818414 2.4461505) with tilt (2.2955716e-09 2.8813428e-06 -1.5972911e-08) triclinic box = (-3.0862396 -1.7818414 -2.4461505) to (3.0862396 1.7818414 2.4461505) with tilt (2.2955716e-09 2.8813428e-06 -1.5976914e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105772 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167389 estimated relative force accuracy = 3.664173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.10307547 -4.3279272 8489.1541 8489.1538 9963.8096 -0.0030038578 -0.015124428 0.0081920946 -99.804374 8378.1437 8378.1434 9833.5155 -0.0029645772 -0.01492665 0.0080849688 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0870129 -1.7818414 -2.4461505) to (3.0870129 1.7818414 2.4461505) with tilt (2.2955716e-09 2.8813428e-06 -1.5976914e-08) triclinic box = (-3.0870129 -1.7822878 -2.4461505) to (3.0870129 1.7822878 2.4461505) with tilt (2.2955716e-09 2.8813428e-06 -1.5976914e-08) triclinic box = (-3.0870129 -1.7822878 -2.4467634) to (3.0870129 1.7822878 2.4467634) with tilt (2.2955716e-09 2.8813428e-06 -1.5976914e-08) triclinic box = (-3.0870129 -1.7822878 -2.4467634) to (3.0870129 1.7822878 2.4467634) with tilt (2.2961467e-09 2.8813428e-06 -1.5976914e-08) triclinic box = (-3.0870129 -1.7822878 -2.4467634) to (3.0870129 1.7822878 2.4467634) with tilt (2.2961467e-09 2.8820647e-06 -1.5976914e-08) triclinic box = (-3.0870129 -1.7822878 -2.4467634) to (3.0870129 1.7822878 2.4467634) with tilt (2.2961467e-09 2.8820647e-06 -1.5980917e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104593 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171577 estimated relative force accuracy = 3.6654342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.091969183 -4.3279704 7557.7138 7557.7049 8640.5006 0.00096341139 -0.025072087 0.00072265963 -99.805369 7458.8836 7458.8748 8527.511 0.00095081312 -0.024744226 0.0007132096 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0877862 -1.7822878 -2.4467634) to (3.0877862 1.7822878 2.4467634) with tilt (2.2961467e-09 2.8820647e-06 -1.5980917e-08) triclinic box = (-3.0877862 -1.7827343 -2.4467634) to (3.0877862 1.7827343 2.4467634) with tilt (2.2961467e-09 2.8820647e-06 -1.5980917e-08) triclinic box = (-3.0877862 -1.7827343 -2.4473763) to (3.0877862 1.7827343 2.4473763) with tilt (2.2961467e-09 2.8820647e-06 -1.5980917e-08) triclinic box = (-3.0877862 -1.7827343 -2.4473763) to (3.0877862 1.7827343 2.4473763) with tilt (2.2967219e-09 2.8820647e-06 -1.5980917e-08) triclinic box = (-3.0877862 -1.7827343 -2.4473763) to (3.0877862 1.7827343 2.4473763) with tilt (2.2967219e-09 2.8827867e-06 -1.5980917e-08) triclinic box = (-3.0877862 -1.7827343 -2.4473763) to (3.0877862 1.7827343 2.4473763) with tilt (2.2967219e-09 2.8827867e-06 -1.598492e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103415 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012175771 estimated relative force accuracy = 3.6666974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.080862009 -4.3280064 6631.1859 6631.1583 7321.4576 -0.00087474989 -0.027165789 0.00037840866 -99.806198 6544.4717 6544.4444 7225.7168 -0.00086331101 -0.026810549 0.00037346031 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0885595 -1.7827343 -2.4473763) to (3.0885595 1.7827343 2.4473763) with tilt (2.2967219e-09 2.8827867e-06 -1.598492e-08) triclinic box = (-3.0885595 -1.7831808 -2.4473763) to (3.0885595 1.7831808 2.4473763) with tilt (2.2967219e-09 2.8827867e-06 -1.598492e-08) triclinic box = (-3.0885595 -1.7831808 -2.4479892) to (3.0885595 1.7831808 2.4479892) with tilt (2.2967219e-09 2.8827867e-06 -1.598492e-08) triclinic box = (-3.0885595 -1.7831808 -2.4479892) to (3.0885595 1.7831808 2.4479892) with tilt (2.2972971e-09 2.8827867e-06 -1.598492e-08) triclinic box = (-3.0885595 -1.7831808 -2.4479892) to (3.0885595 1.7831808 2.4479892) with tilt (2.2972971e-09 2.8835087e-06 -1.598492e-08) triclinic box = (-3.0885595 -1.7831808 -2.4479892) to (3.0885595 1.7831808 2.4479892) with tilt (2.2972971e-09 2.8835087e-06 -1.5988924e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102237 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012179973 estimated relative force accuracy = 3.6679628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.06975735 -4.3280429 5709.3265 5709.2918 6005.3367 -0.0027662763 -0.028975686 0.0063656104 -99.807041 5634.6672 5634.6329 5926.8065 -0.0027301024 -0.028596778 0.006282369 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0893328 -1.7831808 -2.4479892) to (3.0893328 1.7831808 2.4479892) with tilt (2.2972971e-09 2.8835087e-06 -1.5988924e-08) triclinic box = (-3.0893328 -1.7836272 -2.4479892) to (3.0893328 1.7836272 2.4479892) with tilt (2.2972971e-09 2.8835087e-06 -1.5988924e-08) triclinic box = (-3.0893328 -1.7836272 -2.4486021) to (3.0893328 1.7836272 2.4486021) with tilt (2.2972971e-09 2.8835087e-06 -1.5988924e-08) triclinic box = (-3.0893328 -1.7836272 -2.4486021) to (3.0893328 1.7836272 2.4486021) with tilt (2.2978723e-09 2.8835087e-06 -1.5988924e-08) triclinic box = (-3.0893328 -1.7836272 -2.4486021) to (3.0893328 1.7836272 2.4486021) with tilt (2.2978723e-09 2.8842306e-06 -1.5988924e-08) triclinic box = (-3.0893328 -1.7836272 -2.4486021) to (3.0893328 1.7836272 2.4486021) with tilt (2.2978723e-09 2.8842306e-06 -1.5992927e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101059 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184182 estimated relative force accuracy = 3.6692302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.058653151 -4.3280642 4792.9849 4792.9778 4695.4547 0.00062716987 -0.030476196 -0.00088712444 -99.807533 4730.3084 4730.3013 4634.0535 0.00061896853 -0.030077667 -0.00087552375 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0901061 -1.7836272 -2.4486021) to (3.0901061 1.7836272 2.4486021) with tilt (2.2978723e-09 2.8842306e-06 -1.5992927e-08) triclinic box = (-3.0901061 -1.7840737 -2.4486021) to (3.0901061 1.7840737 2.4486021) with tilt (2.2978723e-09 2.8842306e-06 -1.5992927e-08) triclinic box = (-3.0901061 -1.7840737 -2.449215) to (3.0901061 1.7840737 2.449215) with tilt (2.2978723e-09 2.8842306e-06 -1.5992927e-08) triclinic box = (-3.0901061 -1.7840737 -2.449215) to (3.0901061 1.7840737 2.449215) with tilt (2.2984475e-09 2.8842306e-06 -1.5992927e-08) triclinic box = (-3.0901061 -1.7840737 -2.449215) to (3.0901061 1.7840737 2.449215) with tilt (2.2984475e-09 2.8849526e-06 -1.5992927e-08) triclinic box = (-3.0901061 -1.7840737 -2.449215) to (3.0901061 1.7840737 2.449215) with tilt (2.2984475e-09 2.8849526e-06 -1.599693e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099881 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188398 estimated relative force accuracy = 3.6704997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.04754786 -4.3280875 3880.3226 3880.3105 3389.1667 0.000430535 -0.014331283 -0.0010164308 -99.808069 3829.5806 3829.5687 3344.8475 0.00042490501 -0.014143877 -0.0010031392 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 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 | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0908794 -1.7840737 -2.449215) to (3.0908794 1.7840737 2.449215) with tilt (2.2984475e-09 2.8849526e-06 -1.599693e-08) triclinic box = (-3.0908794 -1.7845202 -2.449215) to (3.0908794 1.7845202 2.449215) with tilt (2.2984475e-09 2.8849526e-06 -1.599693e-08) triclinic box = (-3.0908794 -1.7845202 -2.449828) to (3.0908794 1.7845202 2.449828) with tilt (2.2984475e-09 2.8849526e-06 -1.599693e-08) triclinic box = (-3.0908794 -1.7845202 -2.449828) to (3.0908794 1.7845202 2.449828) with tilt (2.2990227e-09 2.8849526e-06 -1.599693e-08) triclinic box = (-3.0908794 -1.7845202 -2.449828) to (3.0908794 1.7845202 2.449828) with tilt (2.2990227e-09 2.8856745e-06 -1.599693e-08) triclinic box = (-3.0908794 -1.7845202 -2.449828) to (3.0908794 1.7845202 2.449828) with tilt (2.2990227e-09 2.8856745e-06 -1.6000933e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098704 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001219262 estimated relative force accuracy = 3.6717714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.036444015 -4.3281059 2972.7878 2972.7882 2086.3572 -0.00055614887 -0.035057412 0.0022048683 -99.808493 2933.9135 2933.9138 2059.0745 -0.00054887626 -0.034598976 0.0021760358 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0916527 -1.7845202 -2.449828) to (3.0916527 1.7845202 2.449828) with tilt (2.2990227e-09 2.8856745e-06 -1.6000933e-08) triclinic box = (-3.0916527 -1.7849666 -2.449828) to (3.0916527 1.7849666 2.449828) with tilt (2.2990227e-09 2.8856745e-06 -1.6000933e-08) triclinic box = (-3.0916527 -1.7849666 -2.4504409) to (3.0916527 1.7849666 2.4504409) with tilt (2.2990227e-09 2.8856745e-06 -1.6000933e-08) triclinic box = (-3.0916527 -1.7849666 -2.4504409) to (3.0916527 1.7849666 2.4504409) with tilt (2.2995979e-09 2.8856745e-06 -1.6000933e-08) triclinic box = (-3.0916527 -1.7849666 -2.4504409) to (3.0916527 1.7849666 2.4504409) with tilt (2.2995979e-09 2.8863965e-06 -1.6000933e-08) triclinic box = (-3.0916527 -1.7849666 -2.4504409) to (3.0916527 1.7849666 2.4504409) with tilt (2.2995979e-09 2.8863965e-06 -1.6004937e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097526 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001219685 estimated relative force accuracy = 3.6730451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.025341626 -4.3281117 2070.5555 2070.5702 788.85085 -0.0018313039 -0.024475651 0.0011822791 -99.808628 2043.4794 2043.4939 778.53526 -0.0018073564 -0.024155589 0.0011668188 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.092426 -1.7849666 -2.4504409) to (3.092426 1.7849666 2.4504409) with tilt (2.2995979e-09 2.8863965e-06 -1.6004937e-08) triclinic box = (-3.092426 -1.7854131 -2.4504409) to (3.092426 1.7854131 2.4504409) with tilt (2.2995979e-09 2.8863965e-06 -1.6004937e-08) triclinic box = (-3.092426 -1.7854131 -2.4510538) to (3.092426 1.7854131 2.4510538) with tilt (2.2995979e-09 2.8863965e-06 -1.6004937e-08) triclinic box = (-3.092426 -1.7854131 -2.4510538) to (3.092426 1.7854131 2.4510538) with tilt (2.3001731e-09 2.8863965e-06 -1.6004937e-08) triclinic box = (-3.092426 -1.7854131 -2.4510538) to (3.092426 1.7854131 2.4510538) with tilt (2.3001731e-09 2.8871185e-06 -1.6004937e-08) triclinic box = (-3.092426 -1.7854131 -2.4510538) to (3.092426 1.7854131 2.4510538) with tilt (2.3001731e-09 2.8871185e-06 -1.600894e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096349 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201086 estimated relative force accuracy = 3.6743209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.014239353 -4.3281215 1171.5641 1171.5846 -504.48524 0.0018393918 -0.027806599 -0.010376844 -99.808854 1156.2439 1156.2641 -497.88822 0.0018153385 -0.02744298 -0.010241149 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0931993 -1.7854131 -2.4510538) to (3.0931993 1.7854131 2.4510538) with tilt (2.3001731e-09 2.8871185e-06 -1.600894e-08) triclinic box = (-3.0931993 -1.7858596 -2.4510538) to (3.0931993 1.7858596 2.4510538) with tilt (2.3001731e-09 2.8871185e-06 -1.600894e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3001731e-09 2.8871185e-06 -1.600894e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8871185e-06 -1.600894e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.600894e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095172 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220533 estimated relative force accuracy = 3.6755989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.0038185244 -4.3281202 278.47951 278.48916 -1794.1138 -0.0020985558 -0.029276008 -0.0016966175 -99.808823 274.8379 274.84743 -1770.6526 -0.0020711135 -0.028893174 -0.0016744312 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0939726 -1.7858596 -2.4516667) to (3.0939726 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0939726 -1.786306 -2.4516667) to (3.0939726 1.786306 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0939726 -1.786306 -2.4522796) to (3.0939726 1.786306 2.4522796) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0939726 -1.786306 -2.4522796) to (3.0939726 1.786306 2.4522796) with tilt (2.3013234e-09 2.8878404e-06 -1.6012943e-08) triclinic box = (-3.0939726 -1.786306 -2.4522796) to (3.0939726 1.786306 2.4522796) with tilt (2.3013234e-09 2.8885624e-06 -1.6012943e-08) triclinic box = (-3.0939726 -1.786306 -2.4522796) to (3.0939726 1.786306 2.4522796) with tilt (2.3013234e-09 2.8885624e-06 -1.6016946e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093995 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220958 estimated relative force accuracy = 3.6768789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.007964463 -4.3281162 -610.5038 -610.50119 -3079.5825 -0.0036900722 -0.015286151 0.0022067238 -99.808731 -602.5204 -602.51783 -3039.3116 -0.0036418181 -0.015086258 0.0021778671 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0947459 -1.786306 -2.4522796) to (3.0947459 1.786306 2.4522796) with tilt (2.3013234e-09 2.8885624e-06 -1.6016946e-08) triclinic box = (-3.0947459 -1.7867525 -2.4522796) to (3.0947459 1.7867525 2.4522796) with tilt (2.3013234e-09 2.8885624e-06 -1.6016946e-08) triclinic box = (-3.0947459 -1.7867525 -2.4528925) to (3.0947459 1.7867525 2.4528925) with tilt (2.3013234e-09 2.8885624e-06 -1.6016946e-08) triclinic box = (-3.0947459 -1.7867525 -2.4528925) to (3.0947459 1.7867525 2.4528925) with tilt (2.3018986e-09 2.8885624e-06 -1.6016946e-08) triclinic box = (-3.0947459 -1.7867525 -2.4528925) to (3.0947459 1.7867525 2.4528925) with tilt (2.3018986e-09 2.8892843e-06 -1.6016946e-08) triclinic box = (-3.0947459 -1.7867525 -2.4528925) to (3.0947459 1.7867525 2.4528925) with tilt (2.3018986e-09 2.8892843e-06 -1.602095e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092818 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012213838 estimated relative force accuracy = 3.678161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.019064353 -4.3281059 -1494.9364 -1494.9373 -4360.2363 -0.0006234821 -0.018371989 0.0018236963 -99.808493 -1475.3875 -1475.3884 -4303.2186 -0.00061532899 -0.018131744 0.0017998483 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0955192 -1.7867525 -2.4528925) to (3.0955192 1.7867525 2.4528925) with tilt (2.3018986e-09 2.8892843e-06 -1.602095e-08) triclinic box = (-3.0955192 -1.7871989 -2.4528925) to (3.0955192 1.7871989 2.4528925) with tilt (2.3018986e-09 2.8892843e-06 -1.602095e-08) triclinic box = (-3.0955192 -1.7871989 -2.4535055) to (3.0955192 1.7871989 2.4535055) with tilt (2.3018986e-09 2.8892843e-06 -1.602095e-08) triclinic box = (-3.0955192 -1.7871989 -2.4535055) to (3.0955192 1.7871989 2.4535055) with tilt (2.3024738e-09 2.8892843e-06 -1.602095e-08) triclinic box = (-3.0955192 -1.7871989 -2.4535055) to (3.0955192 1.7871989 2.4535055) with tilt (2.3024738e-09 2.8900063e-06 -1.602095e-08) triclinic box = (-3.0955192 -1.7871989 -2.4535055) to (3.0955192 1.7871989 2.4535055) with tilt (2.3024738e-09 2.8900063e-06 -1.6024953e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091641 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218102 estimated relative force accuracy = 3.6794452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.030164314 -4.3280904 -2374.717 -2374.6995 -5637.031 -0.00025490263 -0.03379089 0.00031936651 -99.808137 -2343.6635 -2343.6462 -5563.317 -0.00025156934 -0.033349015 0.00031519024 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0962925 -1.7871989 -2.4535055) to (3.0962925 1.7871989 2.4535055) with tilt (2.3024738e-09 2.8900063e-06 -1.6024953e-08) triclinic box = (-3.0962925 -1.7876454 -2.4535055) to (3.0962925 1.7876454 2.4535055) with tilt (2.3024738e-09 2.8900063e-06 -1.6024953e-08) triclinic box = (-3.0962925 -1.7876454 -2.4541184) to (3.0962925 1.7876454 2.4541184) with tilt (2.3024738e-09 2.8900063e-06 -1.6024953e-08) triclinic box = (-3.0962925 -1.7876454 -2.4541184) to (3.0962925 1.7876454 2.4541184) with tilt (2.303049e-09 2.8900063e-06 -1.6024953e-08) triclinic box = (-3.0962925 -1.7876454 -2.4541184) to (3.0962925 1.7876454 2.4541184) with tilt (2.303049e-09 2.8907283e-06 -1.6024953e-08) triclinic box = (-3.0962925 -1.7876454 -2.4541184) to (3.0962925 1.7876454 2.4541184) with tilt (2.303049e-09 2.8907283e-06 -1.6028956e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090464 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222374 estimated relative force accuracy = 3.6807315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.041265982 -4.328062 -3246.0949 -3246.1084 -6907.7507 -0.00090934061 -0.0196987 0.00014964614 -99.807482 -3203.6466 -3203.6599 -6817.4199 -0.00089744941 -0.019441105 0.00014768925 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0970658 -1.7876454 -2.4541184) to (3.0970658 1.7876454 2.4541184) with tilt (2.303049e-09 2.8907283e-06 -1.6028956e-08) triclinic box = (-3.0970658 -1.7880919 -2.4541184) to (3.0970658 1.7880919 2.4541184) with tilt (2.303049e-09 2.8907283e-06 -1.6028956e-08) triclinic box = (-3.0970658 -1.7880919 -2.4547313) to (3.0970658 1.7880919 2.4547313) with tilt (2.303049e-09 2.8907283e-06 -1.6028956e-08) triclinic box = (-3.0970658 -1.7880919 -2.4547313) to (3.0970658 1.7880919 2.4547313) with tilt (2.3036242e-09 2.8907283e-06 -1.6028956e-08) triclinic box = (-3.0970658 -1.7880919 -2.4547313) to (3.0970658 1.7880919 2.4547313) with tilt (2.3036242e-09 2.8914502e-06 -1.6028956e-08) triclinic box = (-3.0970658 -1.7880919 -2.4547313) to (3.0970658 1.7880919 2.4547313) with tilt (2.3036242e-09 2.8914502e-06 -1.6032959e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089288 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012226652 estimated relative force accuracy = 3.6820199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.052362838 -4.3280346 -4116.7122 -4116.7236 -8175.6959 -0.0021007154 -0.024450558 -0.00056022415 -99.806851 -4062.879 -4062.8903 -8068.7845 -0.0020732449 -0.024130825 -0.00055289825 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0978391 -1.7880919 -2.4547313) to (3.0978391 1.7880919 2.4547313) with tilt (2.3036242e-09 2.8914502e-06 -1.6032959e-08) triclinic box = (-3.0978391 -1.7885383 -2.4547313) to (3.0978391 1.7885383 2.4547313) with tilt (2.3036242e-09 2.8914502e-06 -1.6032959e-08) triclinic box = (-3.0978391 -1.7885383 -2.4553442) to (3.0978391 1.7885383 2.4553442) with tilt (2.3036242e-09 2.8914502e-06 -1.6032959e-08) triclinic box = (-3.0978391 -1.7885383 -2.4553442) to (3.0978391 1.7885383 2.4553442) with tilt (2.3041994e-09 2.8914502e-06 -1.6032959e-08) triclinic box = (-3.0978391 -1.7885383 -2.4553442) to (3.0978391 1.7885383 2.4553442) with tilt (2.3041994e-09 2.8921722e-06 -1.6032959e-08) triclinic box = (-3.0978391 -1.7885383 -2.4553442) to (3.0978391 1.7885383 2.4553442) with tilt (2.3041994e-09 2.8921722e-06 -1.6036962e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088112 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012230937 estimated relative force accuracy = 3.6833103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.06346118 -4.3280049 -4983.1992 -4983.1914 -9440.0134 -0.00089742017 -0.036371955 0.0038453897 -99.806165 -4918.0352 -4918.0276 -9316.5689 -0.00088568484 -0.035896328 0.0037951045 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0986123 -1.7885383 -2.4553442) to (3.0986123 1.7885383 2.4553442) with tilt (2.3041994e-09 2.8921722e-06 -1.6036962e-08) triclinic box = (-3.0986123 -1.7889848 -2.4553442) to (3.0986123 1.7889848 2.4553442) with tilt (2.3041994e-09 2.8921722e-06 -1.6036962e-08) triclinic box = (-3.0986123 -1.7889848 -2.4559571) to (3.0986123 1.7889848 2.4559571) with tilt (2.3041994e-09 2.8921722e-06 -1.6036962e-08) triclinic box = (-3.0986123 -1.7889848 -2.4559571) to (3.0986123 1.7889848 2.4559571) with tilt (2.3047745e-09 2.8921722e-06 -1.6036962e-08) triclinic box = (-3.0986123 -1.7889848 -2.4559571) to (3.0986123 1.7889848 2.4559571) with tilt (2.3047745e-09 2.8928941e-06 -1.6036962e-08) triclinic box = (-3.0986123 -1.7889848 -2.4559571) to (3.0986123 1.7889848 2.4559571) with tilt (2.3047745e-09 2.8928941e-06 -1.6040966e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086936 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235229 estimated relative force accuracy = 3.6846029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.074559811 -4.3279693 -5844.8437 -5844.8392 -10700.665 -0.0020381272 -0.013407707 -0.0014731691 -99.805345 -5768.4122 -5768.4078 -10560.736 -0.0020114751 -0.013232378 -0.0014539049 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0993856 -1.7889848 -2.4559571) to (3.0993856 1.7889848 2.4559571) with tilt (2.3047745e-09 2.8928941e-06 -1.6040966e-08) triclinic box = (-3.0993856 -1.7894313 -2.4559571) to (3.0993856 1.7894313 2.4559571) with tilt (2.3047745e-09 2.8928941e-06 -1.6040966e-08) triclinic box = (-3.0993856 -1.7894313 -2.45657) to (3.0993856 1.7894313 2.45657) with tilt (2.3047745e-09 2.8928941e-06 -1.6040966e-08) triclinic box = (-3.0993856 -1.7894313 -2.45657) to (3.0993856 1.7894313 2.45657) with tilt (2.3053497e-09 2.8928941e-06 -1.6040966e-08) triclinic box = (-3.0993856 -1.7894313 -2.45657) to (3.0993856 1.7894313 2.45657) with tilt (2.3053497e-09 2.8936161e-06 -1.6040966e-08) triclinic box = (-3.0993856 -1.7894313 -2.45657) to (3.0993856 1.7894313 2.45657) with tilt (2.3053497e-09 2.8936161e-06 -1.6044969e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108576 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012239528 estimated relative force accuracy = 3.6858976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.085656579 -4.3279288 -6701.946 -6701.935 -11956.886 -0.00084984486 -0.014222443 -0.002546412 -99.80441 -6614.3065 -6614.2956 -11800.529 -0.00083873167 -0.01403646 -0.0025131133 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 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 | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1001589 -1.7894313 -2.45657) to (3.1001589 1.7894313 2.45657) with tilt (2.3053497e-09 2.8936161e-06 -1.6044969e-08) triclinic box = (-3.1001589 -1.7898777 -2.45657) to (3.1001589 1.7898777 2.45657) with tilt (2.3053497e-09 2.8936161e-06 -1.6044969e-08) triclinic box = (-3.1001589 -1.7898777 -2.457183) to (3.1001589 1.7898777 2.457183) with tilt (2.3053497e-09 2.8936161e-06 -1.6044969e-08) triclinic box = (-3.1001589 -1.7898777 -2.457183) to (3.1001589 1.7898777 2.457183) with tilt (2.3059249e-09 2.8936161e-06 -1.6044969e-08) triclinic box = (-3.1001589 -1.7898777 -2.457183) to (3.1001589 1.7898777 2.457183) with tilt (2.3059249e-09 2.8943381e-06 -1.6044969e-08) triclinic box = (-3.1001589 -1.7898777 -2.457183) to (3.1001589 1.7898777 2.457183) with tilt (2.3059249e-09 2.8943381e-06 -1.6048972e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084584 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012243834 estimated relative force accuracy = 3.6871943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.09675221 -4.3278831 -7555.1017 -7555.0837 -13208.866 -0.00048572326 -0.039824861 0.00048923196 -99.803355 -7456.3056 -7456.2879 -13036.137 -0.00047937158 -0.039304082 0.00048283441 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1009322 -1.7898777 -2.457183) to (3.1009322 1.7898777 2.457183) with tilt (2.3059249e-09 2.8943381e-06 -1.6048972e-08) triclinic box = (-3.1009322 -1.7903242 -2.457183) to (3.1009322 1.7903242 2.457183) with tilt (2.3059249e-09 2.8943381e-06 -1.6048972e-08) triclinic box = (-3.1009322 -1.7903242 -2.4577959) to (3.1009322 1.7903242 2.4577959) with tilt (2.3059249e-09 2.8943381e-06 -1.6048972e-08) triclinic box = (-3.1009322 -1.7903242 -2.4577959) to (3.1009322 1.7903242 2.4577959) with tilt (2.3065001e-09 2.8943381e-06 -1.6048972e-08) triclinic box = (-3.1009322 -1.7903242 -2.4577959) to (3.1009322 1.7903242 2.4577959) with tilt (2.3065001e-09 2.89506e-06 -1.6048972e-08) triclinic box = (-3.1009322 -1.7903242 -2.4577959) to (3.1009322 1.7903242 2.4577959) with tilt (2.3065001e-09 2.89506e-06 -1.6052975e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083408 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248147 estimated relative force accuracy = 3.6884931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.10784907 -4.3278332 -8403.376 -8403.3875 -14457.111 -0.00065250014 -0.023252476 -0.00029784822 -99.802206 -8293.4873 -8293.4986 -14268.059 -0.00064396757 -0.02294841 -0.00029395334 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1017055 -1.7903242 -2.4577959) to (3.1017055 1.7903242 2.4577959) with tilt (2.3065001e-09 2.89506e-06 -1.6052975e-08) triclinic box = (-3.1017055 -1.7907707 -2.4577959) to (3.1017055 1.7907707 2.4577959) with tilt (2.3065001e-09 2.89506e-06 -1.6052975e-08) triclinic box = (-3.1017055 -1.7907707 -2.4584088) to (3.1017055 1.7907707 2.4584088) with tilt (2.3065001e-09 2.89506e-06 -1.6052975e-08) triclinic box = (-3.1017055 -1.7907707 -2.4584088) to (3.1017055 1.7907707 2.4584088) with tilt (2.3070753e-09 2.89506e-06 -1.6052975e-08) triclinic box = (-3.1017055 -1.7907707 -2.4584088) to (3.1017055 1.7907707 2.4584088) with tilt (2.3070753e-09 2.895782e-06 -1.6052975e-08) triclinic box = (-3.1017055 -1.7907707 -2.4584088) to (3.1017055 1.7907707 2.4584088) with tilt (2.3070753e-09 2.895782e-06 -1.6056979e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082233 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252467 estimated relative force accuracy = 3.689794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.11894503 -4.3277783 -9247.6552 -9247.6592 -15701.421 -0.00096595341 -0.025424696 0.006767639 -99.800938 -9126.7261 -9126.7301 -15496.098 -0.00095332189 -0.025092224 0.0066791404 Loop time of 3.4e-07 on 1 procs for 0 steps with 10 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 | | 3.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1024788 -1.7907707 -2.4584088) to (3.1024788 1.7907707 2.4584088) with tilt (2.3070753e-09 2.895782e-06 -1.6056979e-08) triclinic box = (-3.1024788 -1.7912171 -2.4584088) to (3.1024788 1.7912171 2.4584088) with tilt (2.3070753e-09 2.895782e-06 -1.6056979e-08) triclinic box = (-3.1024788 -1.7912171 -2.4590217) to (3.1024788 1.7912171 2.4590217) with tilt (2.3070753e-09 2.895782e-06 -1.6056979e-08) triclinic box = (-3.1024788 -1.7912171 -2.4590217) to (3.1024788 1.7912171 2.4590217) with tilt (2.3076505e-09 2.895782e-06 -1.6056979e-08) triclinic box = (-3.1024788 -1.7912171 -2.4590217) to (3.1024788 1.7912171 2.4590217) with tilt (2.3076505e-09 2.8965039e-06 -1.6056979e-08) triclinic box = (-3.1024788 -1.7912171 -2.4590217) to (3.1024788 1.7912171 2.4590217) with tilt (2.3076505e-09 2.8965039e-06 -1.6060982e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081057 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012256794 estimated relative force accuracy = 3.691097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.13003972 -4.3277157 -10086.956 -10086.976 -16941.308 -0.00067245881 -0.033400248 -0.00057225252 -99.799495 -9955.0512 -9955.0716 -16719.771 -0.00066366525 -0.032963482 -0.00056476933 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1032521 -1.7912171 -2.4590217) to (3.1032521 1.7912171 2.4590217) with tilt (2.3076505e-09 2.8965039e-06 -1.6060982e-08) triclinic box = (-3.1032521 -1.7916636 -2.4590217) to (3.1032521 1.7916636 2.4590217) with tilt (2.3076505e-09 2.8965039e-06 -1.6060982e-08) triclinic box = (-3.1032521 -1.7916636 -2.4596346) to (3.1032521 1.7916636 2.4596346) with tilt (2.3076505e-09 2.8965039e-06 -1.6060982e-08) triclinic box = (-3.1032521 -1.7916636 -2.4596346) to (3.1032521 1.7916636 2.4596346) with tilt (2.3082257e-09 2.8965039e-06 -1.6060982e-08) triclinic box = (-3.1032521 -1.7916636 -2.4596346) to (3.1032521 1.7916636 2.4596346) with tilt (2.3082257e-09 2.8972259e-06 -1.6060982e-08) triclinic box = (-3.1032521 -1.7916636 -2.4596346) to (3.1032521 1.7916636 2.4596346) with tilt (2.3082257e-09 2.8972259e-06 -1.6064985e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079882 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261127 estimated relative force accuracy = 3.6924021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.14113254 -4.3276521 -10922.384 -10922.399 -18177.266 0.00047859756 -0.023931218 -0.0036427637 -99.798029 -10779.554 -10779.569 -17939.567 0.00047233906 -0.023618276 -0.0035951283 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1040254 -1.7916636 -2.4596346) to (3.1040254 1.7916636 2.4596346) with tilt (2.3082257e-09 2.8972259e-06 -1.6064985e-08) triclinic box = (-3.1040254 -1.7921101 -2.4596346) to (3.1040254 1.7921101 2.4596346) with tilt (2.3082257e-09 2.8972259e-06 -1.6064985e-08) triclinic box = (-3.1040254 -1.7921101 -2.4602475) to (3.1040254 1.7921101 2.4602475) with tilt (2.3082257e-09 2.8972259e-06 -1.6064985e-08) triclinic box = (-3.1040254 -1.7921101 -2.4602475) to (3.1040254 1.7921101 2.4602475) with tilt (2.3088009e-09 2.8972259e-06 -1.6064985e-08) triclinic box = (-3.1040254 -1.7921101 -2.4602475) to (3.1040254 1.7921101 2.4602475) with tilt (2.3088009e-09 2.8979479e-06 -1.6064985e-08) triclinic box = (-3.1040254 -1.7921101 -2.4602475) to (3.1040254 1.7921101 2.4602475) with tilt (2.3088009e-09 2.8979479e-06 -1.6068988e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078707 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265468 estimated relative force accuracy = 3.6937092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.15222677 -4.3275784 -11752.741 -11752.751 -19409.195 -0.00032378132 -0.0061968527 0.0011898487 -99.796329 -11599.054 -11599.064 -19155.386 -0.00031954732 -0.0061158181 0.0011742893 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1047987 -1.7921101 -2.4602475) to (3.1047987 1.7921101 2.4602475) with tilt (2.3088009e-09 2.8979479e-06 -1.6068988e-08) triclinic box = (-3.1047987 -1.7925565 -2.4602475) to (3.1047987 1.7925565 2.4602475) with tilt (2.3088009e-09 2.8979479e-06 -1.6068988e-08) triclinic box = (-3.1047987 -1.7925565 -2.4608605) to (3.1047987 1.7925565 2.4608605) with tilt (2.3088009e-09 2.8979479e-06 -1.6068988e-08) triclinic box = (-3.1047987 -1.7925565 -2.4608605) to (3.1047987 1.7925565 2.4608605) with tilt (2.309376e-09 2.8979479e-06 -1.6068988e-08) triclinic box = (-3.1047987 -1.7925565 -2.4608605) to (3.1047987 1.7925565 2.4608605) with tilt (2.309376e-09 2.8986698e-06 -1.6068988e-08) triclinic box = (-3.1047987 -1.7925565 -2.4608605) to (3.1047987 1.7925565 2.4608605) with tilt (2.309376e-09 2.8986698e-06 -1.6072992e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077532 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012269815 estimated relative force accuracy = 3.6950185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.16332038 -4.3275053 -12579.475 -12579.495 -20637.597 -0.0018037804 -0.024581611 0.0057561716 -99.794644 -12414.977 -12414.997 -20367.725 -0.0017801928 -0.024260164 0.0056808997 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105572 -1.7925565 -2.4608605) to (3.105572 1.7925565 2.4608605) with tilt (2.309376e-09 2.8986698e-06 -1.6072992e-08) triclinic box = (-3.105572 -1.793003 -2.4608605) to (3.105572 1.793003 2.4608605) with tilt (2.309376e-09 2.8986698e-06 -1.6072992e-08) triclinic box = (-3.105572 -1.793003 -2.4614734) to (3.105572 1.793003 2.4614734) with tilt (2.309376e-09 2.8986698e-06 -1.6072992e-08) triclinic box = (-3.105572 -1.793003 -2.4614734) to (3.105572 1.793003 2.4614734) with tilt (2.3099512e-09 2.8986698e-06 -1.6072992e-08) triclinic box = (-3.105572 -1.793003 -2.4614734) to (3.105572 1.793003 2.4614734) with tilt (2.3099512e-09 2.8993918e-06 -1.6072992e-08) triclinic box = (-3.105572 -1.793003 -2.4614734) to (3.105572 1.793003 2.4614734) with tilt (2.3099512e-09 2.8993918e-06 -1.6076995e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076358 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227417 estimated relative force accuracy = 3.6963298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.17441139 -4.3274265 -13401.99 -13401.997 -21861.604 -0.0013019067 -0.0080467542 -0.0017060729 -99.792826 -13226.735 -13226.743 -21575.726 -0.001284882 -0.0079415289 -0.001683763 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1063453 -1.793003 -2.4614734) to (3.1063453 1.793003 2.4614734) with tilt (2.3099512e-09 2.8993918e-06 -1.6076995e-08) triclinic box = (-3.1063453 -1.7934495 -2.4614734) to (3.1063453 1.7934495 2.4614734) with tilt (2.3099512e-09 2.8993918e-06 -1.6076995e-08) triclinic box = (-3.1063453 -1.7934495 -2.4620863) to (3.1063453 1.7934495 2.4620863) with tilt (2.3099512e-09 2.8993918e-06 -1.6076995e-08) triclinic box = (-3.1063453 -1.7934495 -2.4620863) to (3.1063453 1.7934495 2.4620863) with tilt (2.3105264e-09 2.8993918e-06 -1.6076995e-08) triclinic box = (-3.1063453 -1.7934495 -2.4620863) to (3.1063453 1.7934495 2.4620863) with tilt (2.3105264e-09 2.9001137e-06 -1.6076995e-08) triclinic box = (-3.1063453 -1.7934495 -2.4620863) to (3.1063453 1.7934495 2.4620863) with tilt (2.3105264e-09 2.9001137e-06 -1.6080998e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075183 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012278531 estimated relative force accuracy = 3.6976432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.18550356 -4.3273367 -14219.693 -14219.669 -23081.538 -0.002318363 -0.023885328 0.0017631418 -99.790755 -14033.746 -14033.722 -22779.707 -0.0022880463 -0.023572986 0.0017400856 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1071186 -1.7934495 -2.4620863) to (3.1071186 1.7934495 2.4620863) with tilt (2.3105264e-09 2.9001137e-06 -1.6080998e-08) triclinic box = (-3.1071186 -1.7938959 -2.4620863) to (3.1071186 1.7938959 2.4620863) with tilt (2.3105264e-09 2.9001137e-06 -1.6080998e-08) triclinic box = (-3.1071186 -1.7938959 -2.4626992) to (3.1071186 1.7938959 2.4626992) with tilt (2.3105264e-09 2.9001137e-06 -1.6080998e-08) triclinic box = (-3.1071186 -1.7938959 -2.4626992) to (3.1071186 1.7938959 2.4626992) with tilt (2.3111016e-09 2.9001137e-06 -1.6080998e-08) triclinic box = (-3.1071186 -1.7938959 -2.4626992) to (3.1071186 1.7938959 2.4626992) with tilt (2.3111016e-09 2.9008357e-06 -1.6080998e-08) triclinic box = (-3.1071186 -1.7938959 -2.4626992) to (3.1071186 1.7938959 2.4626992) with tilt (2.3111016e-09 2.9008357e-06 -1.6085001e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074009 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012282899 estimated relative force accuracy = 3.6989587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.19659613 -4.3272503 -15033.748 -15033.774 -24298.377 0.00019611305 -0.027993921 0.0025502272 -99.788762 -14837.155 -14837.181 -23980.633 0.00019354853 -0.027627852 0.0025168785 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1078919 -1.7938959 -2.4626992) to (3.1078919 1.7938959 2.4626992) with tilt (2.3111016e-09 2.9008357e-06 -1.6085001e-08) triclinic box = (-3.1078919 -1.7943424 -2.4626992) to (3.1078919 1.7943424 2.4626992) with tilt (2.3111016e-09 2.9008357e-06 -1.6085001e-08) triclinic box = (-3.1078919 -1.7943424 -2.4633121) to (3.1078919 1.7943424 2.4633121) with tilt (2.3111016e-09 2.9008357e-06 -1.6085001e-08) triclinic box = (-3.1078919 -1.7943424 -2.4633121) to (3.1078919 1.7943424 2.4633121) with tilt (2.3116768e-09 2.9008357e-06 -1.6085001e-08) triclinic box = (-3.1078919 -1.7943424 -2.4633121) to (3.1078919 1.7943424 2.4633121) with tilt (2.3116768e-09 2.9015577e-06 -1.6085001e-08) triclinic box = (-3.1078919 -1.7943424 -2.4633121) to (3.1078919 1.7943424 2.4633121) with tilt (2.3116768e-09 2.9015577e-06 -1.6089005e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072834 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012287275 estimated relative force accuracy = 3.7002763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.20768635 -4.3271544 -15843.249 -15843.231 -25510.409 -0.00026371454 -0.036964339 -0.00073371924 -99.786552 -15636.071 -15636.053 -25176.816 -0.00026026601 -0.036480966 -0.00072412459 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1086652 -1.7943424 -2.4633121) to (3.1086652 1.7943424 2.4633121) with tilt (2.3116768e-09 2.9015577e-06 -1.6089005e-08) triclinic box = (-3.1086652 -1.7947889 -2.4633121) to (3.1086652 1.7947889 2.4633121) with tilt (2.3116768e-09 2.9015577e-06 -1.6089005e-08) triclinic box = (-3.1086652 -1.7947889 -2.463925) to (3.1086652 1.7947889 2.463925) with tilt (2.3116768e-09 2.9015577e-06 -1.6089005e-08) triclinic box = (-3.1086652 -1.7947889 -2.463925) to (3.1086652 1.7947889 2.463925) with tilt (2.312252e-09 2.9015577e-06 -1.6089005e-08) triclinic box = (-3.1086652 -1.7947889 -2.463925) to (3.1086652 1.7947889 2.463925) with tilt (2.312252e-09 2.9022796e-06 -1.6089005e-08) triclinic box = (-3.1086652 -1.7947889 -2.463925) to (3.1086652 1.7947889 2.463925) with tilt (2.312252e-09 2.9022796e-06 -1.6093008e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107166 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012291657 estimated relative force accuracy = 3.7015959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 749 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0.21877584 -4.3270508 -16648.154 -16648.161 -26718.483 -0.0015709911 -0.011934027 0.00048949484 -99.784164 -16430.45 -16430.458 -26369.092 -0.0015504476 -0.011777969 0.00048309384 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 406.98910326420696038 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0931993 -1.7947889 -2.463925) to (3.0931993 1.7947889 2.463925) with tilt (2.312252e-09 2.9022796e-06 -1.6093008e-08) triclinic box = (-3.0931993 -1.7858596 -2.463925) to (3.0931993 1.7858596 2.463925) with tilt (2.312252e-09 2.9022796e-06 -1.6093008e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.312252e-09 2.9022796e-06 -1.6093008e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3007482e-09 2.9022796e-06 -1.6093008e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6093008e-08) triclinic box = (-3.0931993 -1.7858596 -2.4516667) to (3.0931993 1.7858596 2.4516667) with tilt (2.3007482e-09 2.8878404e-06 -1.6012943e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095172 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001220533 estimated relative force accuracy = 3.6755989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 749 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 749 0 -4.3281202 278.47951 278.48916 -1794.1138 -0.0020985555 -0.029276015 -0.0016966172 -99.808823 274.8379 274.84743 -1770.6526 -0.0020711132 -0.02889318 -0.0016744309 758 0 -4.3281249 -0.056163285 -0.054246879 -0.023713731 0.0029726005 -0.010685396 0.0069513376 -99.808932 -0.055428853 -0.053537507 -0.023403633 0.0029337286 -0.010545666 0.0068604368 Loop time of 0.00653776 on 1 procs for 9 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.808822651448 -99.8089324141572 -99.8089324141572 Force two-norm initial, final = 2.8644114 0.00012961357 Force max component initial, final = 2.7977955 8.7551545e-05 Final line search alpha, max atom move = 0.5 4.3775773e-05 Iterations, force evaluations = 9 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014271 | 0.0014271 | 0.0014271 | 0.0 | 21.83 Bond | 4.58e-06 | 4.58e-06 | 4.58e-06 | 0.0 | 0.07 Kspace | 0.0017739 | 0.0017739 | 0.0017739 | 0.0 | 27.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015761 | 0.00015761 | 0.00015761 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.927e-06 | 1.927e-06 | 1.927e-06 | 0.0 | 0.03 Other | | 0.003173 | | | 48.53 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095327 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012204493 estimated relative force accuracy = 3.675347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 758 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 758 0.029726209 -4.3281249 -0.056410093 -0.054489845 -0.024094385 0.0029726445 -0.010685524 0.0069513369 -99.808932 -0.055672433 -0.053777296 -0.023779309 0.002933772 -0.010545792 0.0068604361 774 0.0040056515 -4.3281306 -154.64559 -154.65521 -1548.6031 -0.0078390901 -0.021823614 0.0020200667 -99.809064 -152.62333 -152.63282 -1528.3525 -0.0077365804 -0.021538232 0.0019936508 Loop time of 0.00422253 on 1 procs for 16 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8089324165794 -99.8090571036298 -99.8090643455174 Force two-norm initial, final = 1.671869 0.2278652 Force max component initial, final = 0.68550268 0.09237252 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016934 | 0.0016934 | 0.0016934 | 0.0 | 40.10 Bond | 5.175e-06 | 5.175e-06 | 5.175e-06 | 0.0 | 0.12 Kspace | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 53.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020135 | 0.00020135 | 0.00020135 | 0.0 | 4.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.019e-05 | | | 1.19 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 25 =========================== Changing box ... triclinic box = (-3.0786614 -1.7863981 -2.4500554) to (3.0786614 1.7863981 2.4500554) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0786614 -1.7774661 -2.4500554) to (3.0786614 1.7774661 2.4500554) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0786614 -1.7774661 -2.4378051) to (3.0786614 1.7774661 2.4378051) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0786614 -1.7774661 -2.4378051) to (3.0786614 1.7774661 2.4378051) with tilt (1.0270511e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0786614 -1.7774661 -2.4378051) to (3.0786614 1.7774661 2.4378051) with tilt (1.0270511e-08 2.7592748e-06 -4.1275587e-08) triclinic box = (-3.0786614 -1.7774661 -2.4378051) to (3.0786614 1.7774661 2.4378051) with tilt (1.0270511e-08 2.7592748e-06 -4.1069209e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118899 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012120971 estimated relative force accuracy = 3.6501945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.22614735 -4.3271301 18602.751 18602.703 25045.806 0.0012282999 -0.028998396 0.0046248071 -99.785991 18359.488 18359.44 24718.289 0.0012122378 -0.028619192 0.0045643298 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0794349 -1.7774661 -2.4378051) to (3.0794349 1.7774661 2.4378051) with tilt (1.0270511e-08 2.7592748e-06 -4.1069209e-08) triclinic box = (-3.0794349 -1.7779127 -2.4378051) to (3.0794349 1.7779127 2.4378051) with tilt (1.0270511e-08 2.7592748e-06 -4.1069209e-08) triclinic box = (-3.0794349 -1.7779127 -2.4384176) to (3.0794349 1.7779127 2.4384176) with tilt (1.0270511e-08 2.7592748e-06 -4.1069209e-08) triclinic box = (-3.0794349 -1.7779127 -2.4384176) to (3.0794349 1.7779127 2.4384176) with tilt (1.0273091e-08 2.7592748e-06 -4.1069209e-08) triclinic box = (-3.0794349 -1.7779127 -2.4384176) to (3.0794349 1.7779127 2.4384176) with tilt (1.0273091e-08 2.7599681e-06 -4.1069209e-08) triclinic box = (-3.0794349 -1.7779127 -2.4384176) to (3.0794349 1.7779127 2.4384176) with tilt (1.0273091e-08 2.7599681e-06 -4.1079528e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117719 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012125081 estimated relative force accuracy = 3.6514321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.21503502 -4.3272321 17618.112 17618.108 23673.488 0.0041934368 -0.020931258 0.0024310953 -99.788345 17387.724 17387.721 23363.916 0.0041386004 -0.020657546 0.0023993045 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0802084 -1.7779127 -2.4384176) to (3.0802084 1.7779127 2.4384176) with tilt (1.0273091e-08 2.7599681e-06 -4.1079528e-08) triclinic box = (-3.0802084 -1.7783593 -2.4384176) to (3.0802084 1.7783593 2.4384176) with tilt (1.0273091e-08 2.7599681e-06 -4.1079528e-08) triclinic box = (-3.0802084 -1.7783593 -2.4390301) to (3.0802084 1.7783593 2.4390301) with tilt (1.0273091e-08 2.7599681e-06 -4.1079528e-08) triclinic box = (-3.0802084 -1.7783593 -2.4390301) to (3.0802084 1.7783593 2.4390301) with tilt (1.0275672e-08 2.7599681e-06 -4.1079528e-08) triclinic box = (-3.0802084 -1.7783593 -2.4390301) to (3.0802084 1.7783593 2.4390301) with tilt (1.0275672e-08 2.7606614e-06 -4.1079528e-08) triclinic box = (-3.0802084 -1.7783593 -2.4390301) to (3.0802084 1.7783593 2.4390301) with tilt (1.0275672e-08 2.7606614e-06 -4.1089847e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116539 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012129198 estimated relative force accuracy = 3.6526719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.20392262 -4.3273306 16638.458 16638.434 22305.762 -0.00050911243 -0.023311564 -0.0010585537 -99.790616 16420.881 16420.858 22014.076 -0.00050245491 -0.023006725 -0.0010447113 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.080982 -1.7783593 -2.4390301) to (3.080982 1.7783593 2.4390301) with tilt (1.0275672e-08 2.7606614e-06 -4.1089847e-08) triclinic box = (-3.080982 -1.7788059 -2.4390301) to (3.080982 1.7788059 2.4390301) with tilt (1.0275672e-08 2.7606614e-06 -4.1089847e-08) triclinic box = (-3.080982 -1.7788059 -2.4396427) to (3.080982 1.7788059 2.4396427) with tilt (1.0275672e-08 2.7606614e-06 -4.1089847e-08) triclinic box = (-3.080982 -1.7788059 -2.4396427) to (3.080982 1.7788059 2.4396427) with tilt (1.0278252e-08 2.7606614e-06 -4.1089847e-08) triclinic box = (-3.080982 -1.7788059 -2.4396427) to (3.080982 1.7788059 2.4396427) with tilt (1.0278252e-08 2.7613547e-06 -4.1089847e-08) triclinic box = (-3.080982 -1.7788059 -2.4396427) to (3.080982 1.7788059 2.4396427) with tilt (1.0278252e-08 2.7613547e-06 -4.1100165e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115359 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012133321 estimated relative force accuracy = 3.6539137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.19281051 -4.3274201 15664.628 15664.613 20943.685 -0.0015823811 -0.024641377 0.0043632043 -99.792679 15459.786 15459.771 20669.81 -0.0015616887 -0.024319148 0.0043061479 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0817555 -1.7788059 -2.4396427) to (3.0817555 1.7788059 2.4396427) with tilt (1.0278252e-08 2.7613547e-06 -4.1100165e-08) triclinic box = (-3.0817555 -1.7792525 -2.4396427) to (3.0817555 1.7792525 2.4396427) with tilt (1.0278252e-08 2.7613547e-06 -4.1100165e-08) triclinic box = (-3.0817555 -1.7792525 -2.4402552) to (3.0817555 1.7792525 2.4402552) with tilt (1.0278252e-08 2.7613547e-06 -4.1100165e-08) triclinic box = (-3.0817555 -1.7792525 -2.4402552) to (3.0817555 1.7792525 2.4402552) with tilt (1.0280833e-08 2.7613547e-06 -4.1100165e-08) triclinic box = (-3.0817555 -1.7792525 -2.4402552) to (3.0817555 1.7792525 2.4402552) with tilt (1.0280833e-08 2.762048e-06 -4.1100165e-08) triclinic box = (-3.0817555 -1.7792525 -2.4402552) to (3.0817555 1.7792525 2.4402552) with tilt (1.0280833e-08 2.762048e-06 -4.1110484e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111418 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012137452 estimated relative force accuracy = 3.6551577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.18170048 -4.3275005 14695.556 14695.554 19585.688 -0.0085116462 -0.020946036 -0.003535288 -99.794532 14503.386 14503.384 19329.571 -0.0084003417 -0.020672131 -0.003489058 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.082529 -1.7792525 -2.4402552) to (3.082529 1.7792525 2.4402552) with tilt (1.0280833e-08 2.762048e-06 -4.1110484e-08) triclinic box = (-3.082529 -1.7796991 -2.4402552) to (3.082529 1.7796991 2.4402552) with tilt (1.0280833e-08 2.762048e-06 -4.1110484e-08) triclinic box = (-3.082529 -1.7796991 -2.4408677) to (3.082529 1.7796991 2.4408677) with tilt (1.0280833e-08 2.762048e-06 -4.1110484e-08) triclinic box = (-3.082529 -1.7796991 -2.4408677) to (3.082529 1.7796991 2.4408677) with tilt (1.0283413e-08 2.762048e-06 -4.1110484e-08) triclinic box = (-3.082529 -1.7796991 -2.4408677) to (3.082529 1.7796991 2.4408677) with tilt (1.0283413e-08 2.7627412e-06 -4.1110484e-08) triclinic box = (-3.082529 -1.7796991 -2.4408677) to (3.082529 1.7796991 2.4408677) with tilt (1.0283413e-08 2.7627412e-06 -4.1120803e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001214159 estimated relative force accuracy = 3.6564038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.17058965 -4.3275848 13730.615 13730.603 18231.006 -0.00073212697 -0.025409062 0.0038726572 -99.796477 13551.063 13551.051 17992.604 -0.00072255314 -0.025076795 0.0038220155 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0833026 -1.7796991 -2.4408677) to (3.0833026 1.7796991 2.4408677) with tilt (1.0283413e-08 2.7627412e-06 -4.1120803e-08) triclinic box = (-3.0833026 -1.7801457 -2.4408677) to (3.0833026 1.7801457 2.4408677) with tilt (1.0283413e-08 2.7627412e-06 -4.1120803e-08) triclinic box = (-3.0833026 -1.7801457 -2.4414802) to (3.0833026 1.7801457 2.4414802) with tilt (1.0283413e-08 2.7627412e-06 -4.1120803e-08) triclinic box = (-3.0833026 -1.7801457 -2.4414802) to (3.0833026 1.7801457 2.4414802) with tilt (1.0285994e-08 2.7627412e-06 -4.1120803e-08) triclinic box = (-3.0833026 -1.7801457 -2.4414802) to (3.0833026 1.7801457 2.4414802) with tilt (1.0285994e-08 2.7634345e-06 -4.1120803e-08) triclinic box = (-3.0833026 -1.7801457 -2.4414802) to (3.0833026 1.7801457 2.4414802) with tilt (1.0285994e-08 2.7634345e-06 -4.1131122e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111821 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012145735 estimated relative force accuracy = 3.6576519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.15947962 -4.3276584 12771.474 12771.444 16882.074 0.0038835107 -0.01990975 0.00073597102 -99.798175 12604.465 12604.436 16661.312 0.0038327271 -0.019649395 0.00072634692 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0840761 -1.7801457 -2.4414802) to (3.0840761 1.7801457 2.4414802) with tilt (1.0285994e-08 2.7634345e-06 -4.1131122e-08) triclinic box = (-3.0840761 -1.7805923 -2.4414802) to (3.0840761 1.7805923 2.4414802) with tilt (1.0285994e-08 2.7634345e-06 -4.1131122e-08) triclinic box = (-3.0840761 -1.7805923 -2.4420927) to (3.0840761 1.7805923 2.4420927) with tilt (1.0285994e-08 2.7634345e-06 -4.1131122e-08) triclinic box = (-3.0840761 -1.7805923 -2.4420927) to (3.0840761 1.7805923 2.4420927) with tilt (1.0288574e-08 2.7634345e-06 -4.1131122e-08) triclinic box = (-3.0840761 -1.7805923 -2.4420927) to (3.0840761 1.7805923 2.4420927) with tilt (1.0288574e-08 2.7641278e-06 -4.1131122e-08) triclinic box = (-3.0840761 -1.7805923 -2.4420927) to (3.0840761 1.7805923 2.4420927) with tilt (1.0288574e-08 2.7641278e-06 -4.1141441e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110642 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012149886 estimated relative force accuracy = 3.6589022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.14837054 -4.3277227 11817.587 11817.562 15537.734 -0.0014596851 -0.0092887326 0.0027378045 -99.799657 11663.052 11663.027 15334.551 -0.0014405972 -0.0091672663 0.002702003 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0848496 -1.7805923 -2.4420927) to (3.0848496 1.7805923 2.4420927) with tilt (1.0288574e-08 2.7641278e-06 -4.1141441e-08) triclinic box = (-3.0848496 -1.7810389 -2.4420927) to (3.0848496 1.7810389 2.4420927) with tilt (1.0288574e-08 2.7641278e-06 -4.1141441e-08) triclinic box = (-3.0848496 -1.7810389 -2.4427052) to (3.0848496 1.7810389 2.4427052) with tilt (1.0288574e-08 2.7641278e-06 -4.1141441e-08) triclinic box = (-3.0848496 -1.7810389 -2.4427052) to (3.0848496 1.7810389 2.4427052) with tilt (1.0291155e-08 2.7641278e-06 -4.1141441e-08) triclinic box = (-3.0848496 -1.7810389 -2.4427052) to (3.0848496 1.7810389 2.4427052) with tilt (1.0291155e-08 2.7648211e-06 -4.1141441e-08) triclinic box = (-3.0848496 -1.7810389 -2.4427052) to (3.0848496 1.7810389 2.4427052) with tilt (1.0291155e-08 2.7648211e-06 -4.115176e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109463 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012154045 estimated relative force accuracy = 3.6601546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.13726199 -4.3277907 10866.98 10866.999 14196.875 0.00050717516 -0.0086925741 0.010535892 -99.801226 10724.875 10724.894 14011.226 0.00050054297 -0.0085789036 0.010398117 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0856232 -1.7810389 -2.4427052) to (3.0856232 1.7810389 2.4427052) with tilt (1.0291155e-08 2.7648211e-06 -4.115176e-08) triclinic box = (-3.0856232 -1.7814855 -2.4427052) to (3.0856232 1.7814855 2.4427052) with tilt (1.0291155e-08 2.7648211e-06 -4.115176e-08) triclinic box = (-3.0856232 -1.7814855 -2.4433177) to (3.0856232 1.7814855 2.4433177) with tilt (1.0291155e-08 2.7648211e-06 -4.115176e-08) triclinic box = (-3.0856232 -1.7814855 -2.4433177) to (3.0856232 1.7814855 2.4433177) with tilt (1.0293735e-08 2.7648211e-06 -4.115176e-08) triclinic box = (-3.0856232 -1.7814855 -2.4433177) to (3.0856232 1.7814855 2.4433177) with tilt (1.0293735e-08 2.7655144e-06 -4.115176e-08) triclinic box = (-3.0856232 -1.7814855 -2.4433177) to (3.0856232 1.7814855 2.4433177) with tilt (1.0293735e-08 2.7655144e-06 -4.1162079e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108284 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012158211 estimated relative force accuracy = 3.6614091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.12615483 -4.3278471 9922.5974 9922.6195 12860.721 0.0020711882 -0.019638086 0.012211653 -99.802525 9792.8423 9792.8641 12692.545 0.0020441038 -0.019381284 0.012051964 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0863967 -1.7814855 -2.4433177) to (3.0863967 1.7814855 2.4433177) with tilt (1.0293735e-08 2.7655144e-06 -4.1162079e-08) triclinic box = (-3.0863967 -1.7819321 -2.4433177) to (3.0863967 1.7819321 2.4433177) with tilt (1.0293735e-08 2.7655144e-06 -4.1162079e-08) triclinic box = (-3.0863967 -1.7819321 -2.4439302) to (3.0863967 1.7819321 2.4439302) with tilt (1.0293735e-08 2.7655144e-06 -4.1162079e-08) triclinic box = (-3.0863967 -1.7819321 -2.4439302) to (3.0863967 1.7819321 2.4439302) with tilt (1.0296316e-08 2.7655144e-06 -4.1162079e-08) triclinic box = (-3.0863967 -1.7819321 -2.4439302) to (3.0863967 1.7819321 2.4439302) with tilt (1.0296316e-08 2.7662077e-06 -4.1162079e-08) triclinic box = (-3.0863967 -1.7819321 -2.4439302) to (3.0863967 1.7819321 2.4439302) with tilt (1.0296316e-08 2.7662077e-06 -4.1172398e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107105 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012162383 estimated relative force accuracy = 3.6626657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.11504651 -4.3278995 8982.868 8982.8602 11529.358 0.00192083 -0.017457291 0.0077724472 -99.803734 8865.4015 8865.3937 11378.592 0.0018957118 -0.017229007 0.0076708089 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0871702 -1.7819321 -2.4439302) to (3.0871702 1.7819321 2.4439302) with tilt (1.0296316e-08 2.7662077e-06 -4.1172398e-08) triclinic box = (-3.0871702 -1.7823787 -2.4439302) to (3.0871702 1.7823787 2.4439302) with tilt (1.0296316e-08 2.7662077e-06 -4.1172398e-08) triclinic box = (-3.0871702 -1.7823787 -2.4445428) to (3.0871702 1.7823787 2.4445428) with tilt (1.0296316e-08 2.7662077e-06 -4.1172398e-08) triclinic box = (-3.0871702 -1.7823787 -2.4445428) to (3.0871702 1.7823787 2.4445428) with tilt (1.0298897e-08 2.7662077e-06 -4.1172398e-08) triclinic box = (-3.0871702 -1.7823787 -2.4445428) to (3.0871702 1.7823787 2.4445428) with tilt (1.0298897e-08 2.766901e-06 -4.1172398e-08) triclinic box = (-3.0871702 -1.7823787 -2.4445428) to (3.0871702 1.7823787 2.4445428) with tilt (1.0298897e-08 2.766901e-06 -4.1182717e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105927 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012166563 estimated relative force accuracy = 3.6639244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.10394006 -4.3279461 8047.7048 8047.6877 10202.256 -0.0027634869 -0.027192706 0.0023504624 -99.804808 7942.4671 7942.4503 10068.844 -0.0027273495 -0.026837114 0.002319726 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0879438 -1.7823787 -2.4445428) to (3.0879438 1.7823787 2.4445428) with tilt (1.0298897e-08 2.766901e-06 -4.1182717e-08) triclinic box = (-3.0879438 -1.7828253 -2.4445428) to (3.0879438 1.7828253 2.4445428) with tilt (1.0298897e-08 2.766901e-06 -4.1182717e-08) triclinic box = (-3.0879438 -1.7828253 -2.4451553) to (3.0879438 1.7828253 2.4451553) with tilt (1.0298897e-08 2.766901e-06 -4.1182717e-08) triclinic box = (-3.0879438 -1.7828253 -2.4451553) to (3.0879438 1.7828253 2.4451553) with tilt (1.0301477e-08 2.766901e-06 -4.1182717e-08) triclinic box = (-3.0879438 -1.7828253 -2.4451553) to (3.0879438 1.7828253 2.4451553) with tilt (1.0301477e-08 2.7675942e-06 -4.1182717e-08) triclinic box = (-3.0879438 -1.7828253 -2.4451553) to (3.0879438 1.7828253 2.4451553) with tilt (1.0301477e-08 2.7675942e-06 -4.1193036e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104748 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001217075 estimated relative force accuracy = 3.6651851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.092834309 -4.327987 7117.3374 7117.3479 8879.0843 0.0017200048 -0.03073125 -0.0083703036 -99.805751 7024.2659 7024.2762 8762.9749 0.0016975128 -0.030329386 -0.0082608474 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0887173 -1.7828253 -2.4451553) to (3.0887173 1.7828253 2.4451553) with tilt (1.0301477e-08 2.7675942e-06 -4.1193036e-08) triclinic box = (-3.0887173 -1.7832719 -2.4451553) to (3.0887173 1.7832719 2.4451553) with tilt (1.0301477e-08 2.7675942e-06 -4.1193036e-08) triclinic box = (-3.0887173 -1.7832719 -2.4457678) to (3.0887173 1.7832719 2.4457678) with tilt (1.0301477e-08 2.7675942e-06 -4.1193036e-08) triclinic box = (-3.0887173 -1.7832719 -2.4457678) to (3.0887173 1.7832719 2.4457678) with tilt (1.0304058e-08 2.7675942e-06 -4.1193036e-08) triclinic box = (-3.0887173 -1.7832719 -2.4457678) to (3.0887173 1.7832719 2.4457678) with tilt (1.0304058e-08 2.7682875e-06 -4.1193036e-08) triclinic box = (-3.0887173 -1.7832719 -2.4457678) to (3.0887173 1.7832719 2.4457678) with tilt (1.0304058e-08 2.7682875e-06 -4.1203354e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110357 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012174943 estimated relative force accuracy = 3.666448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.081728105 -4.3280263 6191.6815 6191.689 7560.6076 0.0024082844 -0.029766467 -0.0013595467 -99.806659 6110.7145 6110.7219 7461.7396 0.0023767919 -0.029377219 -0.0013417682 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0894908 -1.7832719 -2.4457678) to (3.0894908 1.7832719 2.4457678) with tilt (1.0304058e-08 2.7682875e-06 -4.1203354e-08) triclinic box = (-3.0894908 -1.7837185 -2.4457678) to (3.0894908 1.7837185 2.4457678) with tilt (1.0304058e-08 2.7682875e-06 -4.1203354e-08) triclinic box = (-3.0894908 -1.7837185 -2.4463803) to (3.0894908 1.7837185 2.4463803) with tilt (1.0304058e-08 2.7682875e-06 -4.1203354e-08) triclinic box = (-3.0894908 -1.7837185 -2.4463803) to (3.0894908 1.7837185 2.4463803) with tilt (1.0306638e-08 2.7682875e-06 -4.1203354e-08) triclinic box = (-3.0894908 -1.7837185 -2.4463803) to (3.0894908 1.7837185 2.4463803) with tilt (1.0306638e-08 2.7689808e-06 -4.1203354e-08) triclinic box = (-3.0894908 -1.7837185 -2.4463803) to (3.0894908 1.7837185 2.4463803) with tilt (1.0306638e-08 2.7689808e-06 -4.1213673e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102392 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012179144 estimated relative force accuracy = 3.667713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.070623076 -4.328054 5271.411 5271.3704 6246.7106 -0.0015530513 -0.0058301755 0.00025705903 -99.807298 5202.4782 5202.4381 6165.024 -0.0015327424 -0.0057539359 0.00025369753 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0902643 -1.7837185 -2.4463803) to (3.0902643 1.7837185 2.4463803) with tilt (1.0306638e-08 2.7689808e-06 -4.1213673e-08) triclinic box = (-3.0902643 -1.7841651 -2.4463803) to (3.0902643 1.7841651 2.4463803) with tilt (1.0306638e-08 2.7689808e-06 -4.1213673e-08) triclinic box = (-3.0902643 -1.7841651 -2.4469928) to (3.0902643 1.7841651 2.4469928) with tilt (1.0306638e-08 2.7689808e-06 -4.1213673e-08) triclinic box = (-3.0902643 -1.7841651 -2.4469928) to (3.0902643 1.7841651 2.4469928) with tilt (1.0309219e-08 2.7689808e-06 -4.1213673e-08) triclinic box = (-3.0902643 -1.7841651 -2.4469928) to (3.0902643 1.7841651 2.4469928) with tilt (1.0309219e-08 2.7696741e-06 -4.1213673e-08) triclinic box = (-3.0902643 -1.7841651 -2.4469928) to (3.0902643 1.7841651 2.4469928) with tilt (1.0309219e-08 2.7696741e-06 -4.1223992e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101214 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012183351 estimated relative force accuracy = 3.6689801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.059519267 -4.3280794 4355.1124 4355.091 4936.8917 0.0065921394 -0.027007429 0.0033341756 -99.807882 4298.1618 4298.1406 4872.3333 0.0065059357 -0.02665426 0.0032905755 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0910379 -1.7841651 -2.4469928) to (3.0910379 1.7841651 2.4469928) with tilt (1.0309219e-08 2.7696741e-06 -4.1223992e-08) triclinic box = (-3.0910379 -1.7846117 -2.4469928) to (3.0910379 1.7846117 2.4469928) with tilt (1.0309219e-08 2.7696741e-06 -4.1223992e-08) triclinic box = (-3.0910379 -1.7846117 -2.4476053) to (3.0910379 1.7846117 2.4476053) with tilt (1.0309219e-08 2.7696741e-06 -4.1223992e-08) triclinic box = (-3.0910379 -1.7846117 -2.4476053) to (3.0910379 1.7846117 2.4476053) with tilt (1.0311799e-08 2.7696741e-06 -4.1223992e-08) triclinic box = (-3.0910379 -1.7846117 -2.4476053) to (3.0910379 1.7846117 2.4476053) with tilt (1.0311799e-08 2.7703674e-06 -4.1223992e-08) triclinic box = (-3.0910379 -1.7846117 -2.4476053) to (3.0910379 1.7846117 2.4476053) with tilt (1.0311799e-08 2.7703674e-06 -4.1234311e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100036 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012187566 estimated relative force accuracy = 3.6702493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.048414966 -4.3281015 3443.848 3443.8126 3631.095 -0.0012343587 -0.01627886 0.0029702122 -99.808392 3398.8138 3398.7788 3583.6122 -0.0012182173 -0.016065986 0.0029313715 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0918114 -1.7846117 -2.4476053) to (3.0918114 1.7846117 2.4476053) with tilt (1.0311799e-08 2.7703674e-06 -4.1234311e-08) triclinic box = (-3.0918114 -1.7850583 -2.4476053) to (3.0918114 1.7850583 2.4476053) with tilt (1.0311799e-08 2.7703674e-06 -4.1234311e-08) triclinic box = (-3.0918114 -1.7850583 -2.4482178) to (3.0918114 1.7850583 2.4482178) with tilt (1.0311799e-08 2.7703674e-06 -4.1234311e-08) triclinic box = (-3.0918114 -1.7850583 -2.4482178) to (3.0918114 1.7850583 2.4482178) with tilt (1.031438e-08 2.7703674e-06 -4.1234311e-08) triclinic box = (-3.0918114 -1.7850583 -2.4482178) to (3.0918114 1.7850583 2.4482178) with tilt (1.031438e-08 2.7710607e-06 -4.1234311e-08) triclinic box = (-3.0918114 -1.7850583 -2.4482178) to (3.0918114 1.7850583 2.4482178) with tilt (1.031438e-08 2.7710607e-06 -4.124463e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098859 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012191787 estimated relative force accuracy = 3.6715206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.037311654 -4.3281161 2537.4576 2537.458 2329.7226 0.0058803829 -0.030817339 -0.0081505513 -99.808728 2504.276 2504.2764 2299.2574 0.0058034867 -0.030414349 -0.0080439687 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0925849 -1.7850583 -2.4482178) to (3.0925849 1.7850583 2.4482178) with tilt (1.031438e-08 2.7710607e-06 -4.124463e-08) triclinic box = (-3.0925849 -1.7855049 -2.4482178) to (3.0925849 1.7855049 2.4482178) with tilt (1.031438e-08 2.7710607e-06 -4.124463e-08) triclinic box = (-3.0925849 -1.7855049 -2.4488304) to (3.0925849 1.7855049 2.4488304) with tilt (1.031438e-08 2.7710607e-06 -4.124463e-08) triclinic box = (-3.0925849 -1.7855049 -2.4488304) to (3.0925849 1.7855049 2.4488304) with tilt (1.031696e-08 2.7710607e-06 -4.124463e-08) triclinic box = (-3.0925849 -1.7855049 -2.4488304) to (3.0925849 1.7855049 2.4488304) with tilt (1.031696e-08 2.771754e-06 -4.124463e-08) triclinic box = (-3.0925849 -1.7855049 -2.4488304) to (3.0925849 1.7855049 2.4488304) with tilt (1.031696e-08 2.771754e-06 -4.1254949e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097681 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012196016 estimated relative force accuracy = 3.6727939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.026209222 -4.3281246 1635.3443 1635.3092 1033.2793 -0.0030542865 -0.023321203 0.0025537501 -99.808926 1613.9593 1613.9247 1019.7674 -0.0030143464 -0.023016238 0.0025203553 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0933585 -1.7855049 -2.4488304) to (3.0933585 1.7855049 2.4488304) with tilt (1.031696e-08 2.771754e-06 -4.1254949e-08) triclinic box = (-3.0933585 -1.7859515 -2.4488304) to (3.0933585 1.7859515 2.4488304) with tilt (1.031696e-08 2.771754e-06 -4.1254949e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.031696e-08 2.771754e-06 -4.1254949e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0319541e-08 2.771754e-06 -4.1254949e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0319541e-08 2.7724472e-06 -4.1254949e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0319541e-08 2.7724472e-06 -4.1265268e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012200251 estimated relative force accuracy = 3.6740694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.015107184 -4.3281309 738.09486 738.07372 -260.31707 -0.0038390241 -0.024355295 0.00098061108 -99.809071 728.44299 728.42213 -256.91298 -0.0037888222 -0.024036808 0.00096778789 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 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 | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.094132 -1.7859515 -2.4494429) to (3.094132 1.7859515 2.4494429) with tilt (1.0319541e-08 2.7724472e-06 -4.1265268e-08) triclinic box = (-3.094132 -1.7863981 -2.4494429) to (3.094132 1.7863981 2.4494429) with tilt (1.0319541e-08 2.7724472e-06 -4.1265268e-08) triclinic box = (-3.094132 -1.7863981 -2.4500554) to (3.094132 1.7863981 2.4500554) with tilt (1.0319541e-08 2.7724472e-06 -4.1265268e-08) triclinic box = (-3.094132 -1.7863981 -2.4500554) to (3.094132 1.7863981 2.4500554) with tilt (1.0322121e-08 2.7724472e-06 -4.1265268e-08) triclinic box = (-3.094132 -1.7863981 -2.4500554) to (3.094132 1.7863981 2.4500554) with tilt (1.0322121e-08 2.7731405e-06 -4.1265268e-08) triclinic box = (-3.094132 -1.7863981 -2.4500554) to (3.094132 1.7863981 2.4500554) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095327 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012204493 estimated relative force accuracy = 3.675347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.0040056515 -4.3281306 -154.64559 -154.65521 -1548.6031 -0.0078390912 -0.02182361 0.002020065 -99.809064 -152.62333 -152.63282 -1528.3525 -0.0077365815 -0.021538228 0.0019936491 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0949055 -1.7863981 -2.4500554) to (3.0949055 1.7863981 2.4500554) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0949055 -1.7868447 -2.4500554) to (3.0949055 1.7868447 2.4500554) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0949055 -1.7868447 -2.4506679) to (3.0949055 1.7868447 2.4506679) with tilt (1.0322121e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0949055 -1.7868447 -2.4506679) to (3.0949055 1.7868447 2.4506679) with tilt (1.0324702e-08 2.7731405e-06 -4.1275587e-08) triclinic box = (-3.0949055 -1.7868447 -2.4506679) to (3.0949055 1.7868447 2.4506679) with tilt (1.0324702e-08 2.7738338e-06 -4.1275587e-08) triclinic box = (-3.0949055 -1.7868447 -2.4506679) to (3.0949055 1.7868447 2.4506679) with tilt (1.0324702e-08 2.7738338e-06 -4.1285906e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109415 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012208743 estimated relative force accuracy = 3.6766266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.007095947 -4.3281228 -1042.4091 -1042.448 -2832.6993 -0.0015221981 -0.018030435 0.0065076678 -99.808884 -1028.7778 -1028.8162 -2795.6568 -0.0015022928 -0.017794656 0.0064225688 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0956791 -1.7868447 -2.4506679) to (3.0956791 1.7868447 2.4506679) with tilt (1.0324702e-08 2.7738338e-06 -4.1285906e-08) triclinic box = (-3.0956791 -1.7872913 -2.4506679) to (3.0956791 1.7872913 2.4506679) with tilt (1.0324702e-08 2.7738338e-06 -4.1285906e-08) triclinic box = (-3.0956791 -1.7872913 -2.4512804) to (3.0956791 1.7872913 2.4512804) with tilt (1.0324702e-08 2.7738338e-06 -4.1285906e-08) triclinic box = (-3.0956791 -1.7872913 -2.4512804) to (3.0956791 1.7872913 2.4512804) with tilt (1.0327282e-08 2.7738338e-06 -4.1285906e-08) triclinic box = (-3.0956791 -1.7872913 -2.4512804) to (3.0956791 1.7872913 2.4512804) with tilt (1.0327282e-08 2.7745271e-06 -4.1285906e-08) triclinic box = (-3.0956791 -1.7872913 -2.4512804) to (3.0956791 1.7872913 2.4512804) with tilt (1.0327282e-08 2.7745271e-06 -4.1296225e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092973 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012212999 estimated relative force accuracy = 3.6779084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.01819452 -4.3281141 -1926.1857 -1926.2411 -4113.419 0.0014639217 -0.022866938 0.0067565157 -99.808683 -1900.9974 -1901.0522 -4059.6289 0.0014447784 -0.022567914 0.0066681625 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0964526 -1.7872913 -2.4512804) to (3.0964526 1.7872913 2.4512804) with tilt (1.0327282e-08 2.7745271e-06 -4.1296225e-08) triclinic box = (-3.0964526 -1.7877379 -2.4512804) to (3.0964526 1.7877379 2.4512804) with tilt (1.0327282e-08 2.7745271e-06 -4.1296225e-08) triclinic box = (-3.0964526 -1.7877379 -2.4518929) to (3.0964526 1.7877379 2.4518929) with tilt (1.0327282e-08 2.7745271e-06 -4.1296225e-08) triclinic box = (-3.0964526 -1.7877379 -2.4518929) to (3.0964526 1.7877379 2.4518929) with tilt (1.0329863e-08 2.7745271e-06 -4.1296225e-08) triclinic box = (-3.0964526 -1.7877379 -2.4518929) to (3.0964526 1.7877379 2.4518929) with tilt (1.0329863e-08 2.7752204e-06 -4.1296225e-08) triclinic box = (-3.0964526 -1.7877379 -2.4518929) to (3.0964526 1.7877379 2.4518929) with tilt (1.0329863e-08 2.7752204e-06 -4.1306543e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091796 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012217262 estimated relative force accuracy = 3.6791922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.029295762 -4.3280946 -2804.7043 -2804.7167 -5389.0936 -0.00028191413 -0.022778952 0.0041747225 -99.808234 -2768.0279 -2768.0402 -5318.6219 -0.00027822762 -0.022481077 0.0041201308 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0972261 -1.7877379 -2.4518929) to (3.0972261 1.7877379 2.4518929) with tilt (1.0329863e-08 2.7752204e-06 -4.1306543e-08) triclinic box = (-3.0972261 -1.7881845 -2.4518929) to (3.0972261 1.7881845 2.4518929) with tilt (1.0329863e-08 2.7752204e-06 -4.1306543e-08) triclinic box = (-3.0972261 -1.7881845 -2.4525054) to (3.0972261 1.7881845 2.4525054) with tilt (1.0329863e-08 2.7752204e-06 -4.1306543e-08) triclinic box = (-3.0972261 -1.7881845 -2.4525054) to (3.0972261 1.7881845 2.4525054) with tilt (1.0332443e-08 2.7752204e-06 -4.1306543e-08) triclinic box = (-3.0972261 -1.7881845 -2.4525054) to (3.0972261 1.7881845 2.4525054) with tilt (1.0332443e-08 2.7759137e-06 -4.1306543e-08) triclinic box = (-3.0972261 -1.7881845 -2.4525054) to (3.0972261 1.7881845 2.4525054) with tilt (1.0332443e-08 2.7759137e-06 -4.1316862e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109062 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012221532 estimated relative force accuracy = 3.6804781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.040394676 -4.3280656 -3675.2997 -3675.3163 -6658.316 -0.0010781383 -0.026006545 -0.0035194651 -99.807566 -3627.2388 -3627.2552 -6571.2469 -0.0010640398 -0.025666464 -0.003473442 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0979997 -1.7881845 -2.4525054) to (3.0979997 1.7881845 2.4525054) with tilt (1.0332443e-08 2.7759137e-06 -4.1316862e-08) triclinic box = (-3.0979997 -1.7886311 -2.4525054) to (3.0979997 1.7886311 2.4525054) with tilt (1.0332443e-08 2.7759137e-06 -4.1316862e-08) triclinic box = (-3.0979997 -1.7886311 -2.453118) to (3.0979997 1.7886311 2.453118) with tilt (1.0332443e-08 2.7759137e-06 -4.1316862e-08) triclinic box = (-3.0979997 -1.7886311 -2.453118) to (3.0979997 1.7886311 2.453118) with tilt (1.0335024e-08 2.7759137e-06 -4.1316862e-08) triclinic box = (-3.0979997 -1.7886311 -2.453118) to (3.0979997 1.7886311 2.453118) with tilt (1.0335024e-08 2.776607e-06 -4.1316862e-08) triclinic box = (-3.0979997 -1.7886311 -2.453118) to (3.0979997 1.7886311 2.453118) with tilt (1.0335024e-08 2.776607e-06 -4.1327181e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089443 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012225809 estimated relative force accuracy = 3.6817662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.051492494 -4.3280408 -4545.525 -4545.5659 -7926.1099 0.0025268893 -0.017963594 0.0070617911 -99.806993 -4486.0844 -4486.1248 -7822.4623 0.0024938458 -0.017728689 0.0069694459 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0987732 -1.7886311 -2.453118) to (3.0987732 1.7886311 2.453118) with tilt (1.0335024e-08 2.776607e-06 -4.1327181e-08) triclinic box = (-3.0987732 -1.7890777 -2.453118) to (3.0987732 1.7890777 2.453118) with tilt (1.0335024e-08 2.776607e-06 -4.1327181e-08) triclinic box = (-3.0987732 -1.7890777 -2.4537305) to (3.0987732 1.7890777 2.4537305) with tilt (1.0335024e-08 2.776607e-06 -4.1327181e-08) triclinic box = (-3.0987732 -1.7890777 -2.4537305) to (3.0987732 1.7890777 2.4537305) with tilt (1.0337604e-08 2.776607e-06 -4.1327181e-08) triclinic box = (-3.0987732 -1.7890777 -2.4537305) to (3.0987732 1.7890777 2.4537305) with tilt (1.0337604e-08 2.7773002e-06 -4.1327181e-08) triclinic box = (-3.0987732 -1.7890777 -2.4537305) to (3.0987732 1.7890777 2.4537305) with tilt (1.0337604e-08 2.7773002e-06 -4.13375e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088267 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012230093 estimated relative force accuracy = 3.6830563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.062590419 -4.3280057 -5410.5155 -5410.5005 -9189.7673 -0.005639283 -0.0077221699 -0.0022413088 -99.806184 -5339.7636 -5339.7489 -9069.5952 -0.0055655396 -0.0076211892 -0.0022119998 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0995467 -1.7890777 -2.4537305) to (3.0995467 1.7890777 2.4537305) with tilt (1.0337604e-08 2.7773002e-06 -4.13375e-08) triclinic box = (-3.0995467 -1.7895243 -2.4537305) to (3.0995467 1.7895243 2.4537305) with tilt (1.0337604e-08 2.7773002e-06 -4.13375e-08) triclinic box = (-3.0995467 -1.7895243 -2.454343) to (3.0995467 1.7895243 2.454343) with tilt (1.0337604e-08 2.7773002e-06 -4.13375e-08) triclinic box = (-3.0995467 -1.7895243 -2.454343) to (3.0995467 1.7895243 2.454343) with tilt (1.0340185e-08 2.7773002e-06 -4.13375e-08) triclinic box = (-3.0995467 -1.7895243 -2.454343) to (3.0995467 1.7895243 2.454343) with tilt (1.0340185e-08 2.7779935e-06 -4.13375e-08) triclinic box = (-3.0995467 -1.7895243 -2.454343) to (3.0995467 1.7895243 2.454343) with tilt (1.0340185e-08 2.7779935e-06 -4.1347819e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087091 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012234384 estimated relative force accuracy = 3.6843485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.073688221 -4.3279721 -6271.311 -6271.3475 -10449.316 0.00035676356 -0.021253496 0.0080061526 -99.805408 -6189.3027 -6189.3388 -10312.673 0.00035209826 -0.02097557 0.0079014583 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1003203 -1.7895243 -2.454343) to (3.1003203 1.7895243 2.454343) with tilt (1.0340185e-08 2.7779935e-06 -4.1347819e-08) triclinic box = (-3.1003203 -1.7899709 -2.454343) to (3.1003203 1.7899709 2.454343) with tilt (1.0340185e-08 2.7779935e-06 -4.1347819e-08) triclinic box = (-3.1003203 -1.7899709 -2.4549555) to (3.1003203 1.7899709 2.4549555) with tilt (1.0340185e-08 2.7779935e-06 -4.1347819e-08) triclinic box = (-3.1003203 -1.7899709 -2.4549555) to (3.1003203 1.7899709 2.4549555) with tilt (1.0342766e-08 2.7779935e-06 -4.1347819e-08) triclinic box = (-3.1003203 -1.7899709 -2.4549555) to (3.1003203 1.7899709 2.4549555) with tilt (1.0342766e-08 2.7786868e-06 -4.1347819e-08) triclinic box = (-3.1003203 -1.7899709 -2.4549555) to (3.1003203 1.7899709 2.4549555) with tilt (1.0342766e-08 2.7786868e-06 -4.1358138e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085915 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012238682 estimated relative force accuracy = 3.6856428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.084784706 -4.3279296 -7127.9457 -7127.9888 -11704.758 0.0086762937 -0.023640247 -0.0074976981 -99.804428 -7034.7354 -7034.778 -11551.698 0.0085628361 -0.02333111 -0.0073996527 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1010938 -1.7899709 -2.4549555) to (3.1010938 1.7899709 2.4549555) with tilt (1.0342766e-08 2.7786868e-06 -4.1358138e-08) triclinic box = (-3.1010938 -1.7904175 -2.4549555) to (3.1010938 1.7904175 2.4549555) with tilt (1.0342766e-08 2.7786868e-06 -4.1358138e-08) triclinic box = (-3.1010938 -1.7904175 -2.455568) to (3.1010938 1.7904175 2.455568) with tilt (1.0342766e-08 2.7786868e-06 -4.1358138e-08) triclinic box = (-3.1010938 -1.7904175 -2.455568) to (3.1010938 1.7904175 2.455568) with tilt (1.0345346e-08 2.7786868e-06 -4.1358138e-08) triclinic box = (-3.1010938 -1.7904175 -2.455568) to (3.1010938 1.7904175 2.455568) with tilt (1.0345346e-08 2.7793801e-06 -4.1358138e-08) triclinic box = (-3.1010938 -1.7904175 -2.455568) to (3.1010938 1.7904175 2.455568) with tilt (1.0345346e-08 2.7793801e-06 -4.1368457e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084739 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012242987 estimated relative force accuracy = 3.6869391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.095880769 -4.3278824 -7979.8131 -7979.8142 -12956.306 0.0012161343 -0.017831154 0.0024396769 -99.80334 -7875.4632 -7875.4643 -12786.88 0.0012002312 -0.017597981 0.0024077739 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1018673 -1.7904175 -2.455568) to (3.1018673 1.7904175 2.455568) with tilt (1.0345346e-08 2.7793801e-06 -4.1368457e-08) triclinic box = (-3.1018673 -1.7908641 -2.455568) to (3.1018673 1.7908641 2.455568) with tilt (1.0345346e-08 2.7793801e-06 -4.1368457e-08) triclinic box = (-3.1018673 -1.7908641 -2.4561805) to (3.1018673 1.7908641 2.4561805) with tilt (1.0345346e-08 2.7793801e-06 -4.1368457e-08) triclinic box = (-3.1018673 -1.7908641 -2.4561805) to (3.1018673 1.7908641 2.4561805) with tilt (1.0347927e-08 2.7793801e-06 -4.1368457e-08) triclinic box = (-3.1018673 -1.7908641 -2.4561805) to (3.1018673 1.7908641 2.4561805) with tilt (1.0347927e-08 2.7800734e-06 -4.1368457e-08) triclinic box = (-3.1018673 -1.7908641 -2.4561805) to (3.1018673 1.7908641 2.4561805) with tilt (1.0347927e-08 2.7800734e-06 -4.1378776e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083564 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012247299 estimated relative force accuracy = 3.6882376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.1069756 -4.3278331 -8827.5779 -8827.6212 -14203.555 0.00032580425 -0.010854621 0.0027674966 -99.802203 -8712.1421 -8712.1847 -14017.819 0.00032154379 -0.010712678 0.0027313068 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1026409 -1.7908641 -2.4561805) to (3.1026409 1.7908641 2.4561805) with tilt (1.0347927e-08 2.7800734e-06 -4.1378776e-08) triclinic box = (-3.1026409 -1.7913107 -2.4561805) to (3.1026409 1.7913107 2.4561805) with tilt (1.0347927e-08 2.7800734e-06 -4.1378776e-08) triclinic box = (-3.1026409 -1.7913107 -2.456793) to (3.1026409 1.7913107 2.456793) with tilt (1.0347927e-08 2.7800734e-06 -4.1378776e-08) triclinic box = (-3.1026409 -1.7913107 -2.456793) to (3.1026409 1.7913107 2.456793) with tilt (1.0350507e-08 2.7800734e-06 -4.1378776e-08) triclinic box = (-3.1026409 -1.7913107 -2.456793) to (3.1026409 1.7913107 2.456793) with tilt (1.0350507e-08 2.7807667e-06 -4.1378776e-08) triclinic box = (-3.1026409 -1.7913107 -2.456793) to (3.1026409 1.7913107 2.456793) with tilt (1.0350507e-08 2.7807667e-06 -4.1389095e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082388 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012251617 estimated relative force accuracy = 3.6895381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.11807234 -4.3277738 -9670.3846 -9670.3703 -15446.859 -0.0063745954 -0.0057790227 0.0053144991 -99.800834 -9543.9275 -9543.9135 -15244.865 -0.0062912365 -0.0057034519 0.0052450028 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1034144 -1.7913107 -2.456793) to (3.1034144 1.7913107 2.456793) with tilt (1.0350507e-08 2.7807667e-06 -4.1389095e-08) triclinic box = (-3.1034144 -1.7917573 -2.456793) to (3.1034144 1.7917573 2.456793) with tilt (1.0350507e-08 2.7807667e-06 -4.1389095e-08) triclinic box = (-3.1034144 -1.7917573 -2.4574056) to (3.1034144 1.7917573 2.4574056) with tilt (1.0350507e-08 2.7807667e-06 -4.1389095e-08) triclinic box = (-3.1034144 -1.7917573 -2.4574056) to (3.1034144 1.7917573 2.4574056) with tilt (1.0353088e-08 2.7807667e-06 -4.1389095e-08) triclinic box = (-3.1034144 -1.7917573 -2.4574056) to (3.1034144 1.7917573 2.4574056) with tilt (1.0353088e-08 2.7814599e-06 -4.1389095e-08) triclinic box = (-3.1034144 -1.7917573 -2.4574056) to (3.1034144 1.7917573 2.4574056) with tilt (1.0353088e-08 2.7814599e-06 -4.1399413e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081213 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012255943 estimated relative force accuracy = 3.6908408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.12916564 -4.3277135 -10509.376 -10509.378 -16686.317 0.0023188908 -0.016258683 0.002570456 -99.799444 -10371.948 -10371.95 -16468.114 0.0022885673 -0.016046072 0.0025368428 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1041879 -1.7917573 -2.4574056) to (3.1041879 1.7917573 2.4574056) with tilt (1.0353088e-08 2.7814599e-06 -4.1399413e-08) triclinic box = (-3.1041879 -1.7922039 -2.4574056) to (3.1041879 1.7922039 2.4574056) with tilt (1.0353088e-08 2.7814599e-06 -4.1399413e-08) triclinic box = (-3.1041879 -1.7922039 -2.4580181) to (3.1041879 1.7922039 2.4580181) with tilt (1.0353088e-08 2.7814599e-06 -4.1399413e-08) triclinic box = (-3.1041879 -1.7922039 -2.4580181) to (3.1041879 1.7922039 2.4580181) with tilt (1.0355668e-08 2.7814599e-06 -4.1399413e-08) triclinic box = (-3.1041879 -1.7922039 -2.4580181) to (3.1041879 1.7922039 2.4580181) with tilt (1.0355668e-08 2.7821532e-06 -4.1399413e-08) triclinic box = (-3.1041879 -1.7922039 -2.4580181) to (3.1041879 1.7922039 2.4580181) with tilt (1.0355668e-08 2.7821532e-06 -4.1409732e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080038 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012260275 estimated relative force accuracy = 3.6921455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.14025902 -4.3276459 -11343.091 -11343.118 -17921.296 0.00088684605 -0.021574921 0.01239439 -99.797886 -11194.76 -11194.787 -17686.944 0.000875249 -0.021292792 0.012232312 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1049615 -1.7922039 -2.4580181) to (3.1049615 1.7922039 2.4580181) with tilt (1.0355668e-08 2.7821532e-06 -4.1409732e-08) triclinic box = (-3.1049615 -1.7926505 -2.4580181) to (3.1049615 1.7926505 2.4580181) with tilt (1.0355668e-08 2.7821532e-06 -4.1409732e-08) triclinic box = (-3.1049615 -1.7926505 -2.4586306) to (3.1049615 1.7926505 2.4586306) with tilt (1.0355668e-08 2.7821532e-06 -4.1409732e-08) triclinic box = (-3.1049615 -1.7926505 -2.4586306) to (3.1049615 1.7926505 2.4586306) with tilt (1.0358249e-08 2.7821532e-06 -4.1409732e-08) triclinic box = (-3.1049615 -1.7926505 -2.4586306) to (3.1049615 1.7926505 2.4586306) with tilt (1.0358249e-08 2.7828465e-06 -4.1409732e-08) triclinic box = (-3.1049615 -1.7926505 -2.4586306) to (3.1049615 1.7926505 2.4586306) with tilt (1.0358249e-08 2.7828465e-06 -4.1420051e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078863 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012264615 estimated relative force accuracy = 3.6934523e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.15135297 -4.3275736 -12173.374 -12173.385 -19152.61 -0.0053069342 -0.022566187 -0.0064241356 -99.796218 -12014.186 -12014.197 -18902.156 -0.0052375369 -0.022271095 -0.0063401289 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105735 -1.7926505 -2.4586306) to (3.105735 1.7926505 2.4586306) with tilt (1.0358249e-08 2.7828465e-06 -4.1420051e-08) triclinic box = (-3.105735 -1.7930971 -2.4586306) to (3.105735 1.7930971 2.4586306) with tilt (1.0358249e-08 2.7828465e-06 -4.1420051e-08) triclinic box = (-3.105735 -1.7930971 -2.4592431) to (3.105735 1.7930971 2.4592431) with tilt (1.0358249e-08 2.7828465e-06 -4.1420051e-08) triclinic box = (-3.105735 -1.7930971 -2.4592431) to (3.105735 1.7930971 2.4592431) with tilt (1.0360829e-08 2.7828465e-06 -4.1420051e-08) triclinic box = (-3.105735 -1.7930971 -2.4592431) to (3.105735 1.7930971 2.4592431) with tilt (1.0360829e-08 2.7835398e-06 -4.1420051e-08) triclinic box = (-3.105735 -1.7930971 -2.4592431) to (3.105735 1.7930971 2.4592431) with tilt (1.0360829e-08 2.7835398e-06 -4.143037e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077688 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012268961 estimated relative force accuracy = 3.6947612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.16244549 -4.3275 -12999.184 -12999.217 -20380.239 0.0025709506 -0.026938129 0.002926938 -99.794522 -12829.197 -12829.229 -20113.732 0.0025373309 -0.026585866 0.0028886632 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1065085 -1.7930971 -2.4592431) to (3.1065085 1.7930971 2.4592431) with tilt (1.0360829e-08 2.7835398e-06 -4.143037e-08) triclinic box = (-3.1065085 -1.7935437 -2.4592431) to (3.1065085 1.7935437 2.4592431) with tilt (1.0360829e-08 2.7835398e-06 -4.143037e-08) triclinic box = (-3.1065085 -1.7935437 -2.4598556) to (3.1065085 1.7935437 2.4598556) with tilt (1.0360829e-08 2.7835398e-06 -4.143037e-08) triclinic box = (-3.1065085 -1.7935437 -2.4598556) to (3.1065085 1.7935437 2.4598556) with tilt (1.036341e-08 2.7835398e-06 -4.143037e-08) triclinic box = (-3.1065085 -1.7935437 -2.4598556) to (3.1065085 1.7935437 2.4598556) with tilt (1.036341e-08 2.7842331e-06 -4.143037e-08) triclinic box = (-3.1065085 -1.7935437 -2.4598556) to (3.1065085 1.7935437 2.4598556) with tilt (1.036341e-08 2.7842331e-06 -4.1440689e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076513 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012273314 estimated relative force accuracy = 3.6960721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.17353664 -4.3274164 -13820.475 -13820.473 -21603.296 -0.0011429739 -0.021614408 0.0075813362 -99.792594 -13639.749 -13639.746 -21320.795 -0.0011280276 -0.021331762 0.0074821971 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1072821 -1.7935437 -2.4598556) to (3.1072821 1.7935437 2.4598556) with tilt (1.036341e-08 2.7842331e-06 -4.1440689e-08) triclinic box = (-3.1072821 -1.7939903 -2.4598556) to (3.1072821 1.7939903 2.4598556) with tilt (1.036341e-08 2.7842331e-06 -4.1440689e-08) triclinic box = (-3.1072821 -1.7939903 -2.4604681) to (3.1072821 1.7939903 2.4604681) with tilt (1.036341e-08 2.7842331e-06 -4.1440689e-08) triclinic box = (-3.1072821 -1.7939903 -2.4604681) to (3.1072821 1.7939903 2.4604681) with tilt (1.036599e-08 2.7842331e-06 -4.1440689e-08) triclinic box = (-3.1072821 -1.7939903 -2.4604681) to (3.1072821 1.7939903 2.4604681) with tilt (1.036599e-08 2.7849264e-06 -4.1440689e-08) triclinic box = (-3.1072821 -1.7939903 -2.4604681) to (3.1072821 1.7939903 2.4604681) with tilt (1.036599e-08 2.7849264e-06 -4.1451008e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075339 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012277674 estimated relative force accuracy = 3.6973852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.18462835 -4.3273307 -14637.919 -14637.9 -22823.013 0.0038447106 -0.027475057 0.0036709346 -99.790617 -14446.503 -14446.484 -22524.563 0.0037944344 -0.027115773 0.0036229308 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1080556 -1.7939903 -2.4604681) to (3.1080556 1.7939903 2.4604681) with tilt (1.036599e-08 2.7849264e-06 -4.1451008e-08) triclinic box = (-3.1080556 -1.7944369 -2.4604681) to (3.1080556 1.7944369 2.4604681) with tilt (1.036599e-08 2.7849264e-06 -4.1451008e-08) triclinic box = (-3.1080556 -1.7944369 -2.4610806) to (3.1080556 1.7944369 2.4610806) with tilt (1.036599e-08 2.7849264e-06 -4.1451008e-08) triclinic box = (-3.1080556 -1.7944369 -2.4610806) to (3.1080556 1.7944369 2.4610806) with tilt (1.0368571e-08 2.7849264e-06 -4.1451008e-08) triclinic box = (-3.1080556 -1.7944369 -2.4610806) to (3.1080556 1.7944369 2.4610806) with tilt (1.0368571e-08 2.7856197e-06 -4.1451008e-08) triclinic box = (-3.1080556 -1.7944369 -2.4610806) to (3.1080556 1.7944369 2.4610806) with tilt (1.0368571e-08 2.7856197e-06 -4.1461327e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074164 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012282041 estimated relative force accuracy = 3.6987003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.19571962 -4.3272409 -15450.712 -15450.732 -24038.521 -0.0026163312 -0.018739212 0.0061422726 -99.788545 -15248.667 -15248.687 -23724.175 -0.0025821181 -0.018494164 0.0060619518 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1088291 -1.7944369 -2.4610806) to (3.1088291 1.7944369 2.4610806) with tilt (1.0368571e-08 2.7856197e-06 -4.1461327e-08) triclinic box = (-3.1088291 -1.7948835 -2.4610806) to (3.1088291 1.7948835 2.4610806) with tilt (1.0368571e-08 2.7856197e-06 -4.1461327e-08) triclinic box = (-3.1088291 -1.7948835 -2.4616932) to (3.1088291 1.7948835 2.4616932) with tilt (1.0368571e-08 2.7856197e-06 -4.1461327e-08) triclinic box = (-3.1088291 -1.7948835 -2.4616932) to (3.1088291 1.7948835 2.4616932) with tilt (1.0371151e-08 2.7856197e-06 -4.1461327e-08) triclinic box = (-3.1088291 -1.7948835 -2.4616932) to (3.1088291 1.7948835 2.4616932) with tilt (1.0371151e-08 2.7863129e-06 -4.1461327e-08) triclinic box = (-3.1088291 -1.7948835 -2.4616932) to (3.1088291 1.7948835 2.4616932) with tilt (1.0371151e-08 2.7863129e-06 -4.1471646e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107299 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012286415 estimated relative force accuracy = 3.7000175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.20680978 -4.3271422 -16259.248 -16259.213 -25250.223 0.0050339736 -0.0010575505 -0.00067352723 -99.786271 -16046.63 -16046.595 -24920.033 0.0049681457 -0.0010437212 -0.0006647197 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1096027 -1.7948835 -2.4616932) to (3.1096027 1.7948835 2.4616932) with tilt (1.0371151e-08 2.7863129e-06 -4.1471646e-08) triclinic box = (-3.1096027 -1.7953301 -2.4616932) to (3.1096027 1.7953301 2.4616932) with tilt (1.0371151e-08 2.7863129e-06 -4.1471646e-08) triclinic box = (-3.1096027 -1.7953301 -2.4623057) to (3.1096027 1.7953301 2.4623057) with tilt (1.0371151e-08 2.7863129e-06 -4.1471646e-08) triclinic box = (-3.1096027 -1.7953301 -2.4623057) to (3.1096027 1.7953301 2.4623057) with tilt (1.0373732e-08 2.7863129e-06 -4.1471646e-08) triclinic box = (-3.1096027 -1.7953301 -2.4623057) to (3.1096027 1.7953301 2.4623057) with tilt (1.0373732e-08 2.7870062e-06 -4.1471646e-08) triclinic box = (-3.1096027 -1.7953301 -2.4623057) to (3.1096027 1.7953301 2.4623057) with tilt (1.0373732e-08 2.7870062e-06 -4.1481965e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31071816 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012290796 estimated relative force accuracy = 3.7013368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 774 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.2178991 -4.3270423 -17063.977 -17063.938 -26457.901 6.8488276e-05 -0.025683457 0.0032452138 -99.783968 -16840.836 -16840.798 -26111.918 6.7592674e-05 -0.025347601 0.003202777 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 399.98404885011956367 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.0933585 -1.7953301 -2.4623057) to (3.0933585 1.7953301 2.4623057) with tilt (1.0373732e-08 2.7870062e-06 -4.1481965e-08) triclinic box = (-3.0933585 -1.7859515 -2.4623057) to (3.0933585 1.7859515 2.4623057) with tilt (1.0373732e-08 2.7870062e-06 -4.1481965e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0373732e-08 2.7870062e-06 -4.1481965e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0319541e-08 2.7870062e-06 -4.1481965e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0319541e-08 2.7724472e-06 -4.1481965e-08) triclinic box = (-3.0933585 -1.7859515 -2.4494429) to (3.0933585 1.7859515 2.4494429) with tilt (1.0319541e-08 2.7724472e-06 -4.1265268e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012200251 estimated relative force accuracy = 3.6740694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 774 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0 -4.3281309 738.09486 738.07372 -260.31707 -0.0038390251 -0.024355286 0.00098060968 -99.809071 728.44299 728.42213 -256.91298 -0.0037888231 -0.024036799 0.00096778651 778 0 -4.3281335 75.781255 75.765398 -88.851201 0.0039090105 -0.0091657991 0.0042478132 -99.809131 74.790284 74.774635 -87.689317 0.0038578935 -0.0090459404 0.0041922657 Loop time of 0.0109573 on 1 procs for 4 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8090710118784 -99.8091307793272 -99.8091307793272 Force two-norm initial, final = 1.6776839 0.22076546 Force max component initial, final = 1.1500817 0.14439938 Final line search alpha, max atom move = 1.3525854e-06 1.953125e-07 Iterations, force evaluations = 4 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023712 | 0.0023712 | 0.0023712 | 0.0 | 21.64 Bond | 7.093e-06 | 7.093e-06 | 7.093e-06 | 0.0 | 0.06 Kspace | 0.0029145 | 0.0029145 | 0.0029145 | 0.0 | 26.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026378 | 0.00026378 | 0.00026378 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.035e-06 | 3.035e-06 | 3.035e-06 | 0.0 | 0.03 Other | | 0.005398 | | | 49.26 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31095898 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202301 estimated relative force accuracy = 3.6746868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 778 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 778 0.02229946 -4.3281335 75.782212 75.76634 -92.616518 0.0039089018 -0.0092624074 0.0042302955 -99.809131 74.791229 74.775564 -91.405397 0.0038577861 -0.0091412854 0.0041749771 797 0.0041084727 -4.3281351 -183.18275 -183.17817 -1382.1945 0.001527594 -0.025710177 -0.001623876 -99.809167 -180.78732 -180.7828 -1364.1199 0.0015076181 -0.025373972 -0.001602641 Loop time of 0.00492347 on 1 procs for 19 steps with 10 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8091307716277 -99.8091643304484 -99.8091667745023 Force two-norm initial, final = 1.1451908 0.21446487 Force max component initial, final = 0.51423777 0.094743632 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019831 | 0.0019831 | 0.0019831 | 0.0 | 40.28 Bond | 5.994e-06 | 5.994e-06 | 5.994e-06 | 0.0 | 0.12 Kspace | 0.0026442 | 0.0026442 | 0.0026442 | 0.0 | 53.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023499 | 0.00023499 | 0.00023499 | 0.0 | 4.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.516e-05 | | | 1.12 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 26 =========================== Changing box ... triclinic box = (-3.0788151 -1.7864873 -2.4489725) to (3.0788151 1.7864873 2.4489725) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0788151 -1.7775549 -2.4489725) to (3.0788151 1.7775549 2.4489725) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0788151 -1.7775549 -2.4367276) to (3.0788151 1.7775549 2.4367276) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0788151 -1.7775549 -2.4367276) to (3.0788151 1.7775549 2.4367276) with tilt (-1.3378173e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0788151 -1.7775549 -2.4367276) to (3.0788151 1.7775549 2.4367276) with tilt (-1.3378173e-08 2.6836783e-06 -3.7929541e-08) triclinic box = (-3.0788151 -1.7775549 -2.4367276) to (3.0788151 1.7775549 2.4367276) with tilt (-1.3378173e-08 2.6836783e-06 -3.7739894e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31119468 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012118858 estimated relative force accuracy = 3.6495581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.22625774 -4.327135 18583.674 18583.684 25227.033 -0.0024816865 -0.01535068 0.00034652421 -99.786104 18340.66 18340.67 24897.146 -0.0024492342 -0.015149944 0.00034199281 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795886 -1.7775549 -2.4367276) to (3.0795886 1.7775549 2.4367276) with tilt (-1.3378173e-08 2.6836783e-06 -3.7739894e-08) triclinic box = (-3.0795886 -1.7780015 -2.4367276) to (3.0795886 1.7780015 2.4367276) with tilt (-1.3378173e-08 2.6836783e-06 -3.7739894e-08) triclinic box = (-3.0795886 -1.7780015 -2.4373398) to (3.0795886 1.7780015 2.4373398) with tilt (-1.3378173e-08 2.6836783e-06 -3.7739894e-08) triclinic box = (-3.0795886 -1.7780015 -2.4373398) to (3.0795886 1.7780015 2.4373398) with tilt (-1.3381535e-08 2.6836783e-06 -3.7739894e-08) triclinic box = (-3.0795886 -1.7780015 -2.4373398) to (3.0795886 1.7780015 2.4373398) with tilt (-1.3381535e-08 2.6843526e-06 -3.7739894e-08) triclinic box = (-3.0795886 -1.7780015 -2.4373398) to (3.0795886 1.7780015 2.4373398) with tilt (-1.3381535e-08 2.6843526e-06 -3.7749376e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118288 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012122964 estimated relative force accuracy = 3.6507946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.2151446 -4.3272333 17598.962 17598.947 23854.995 0.0087458497 0.00060836921 0.0026889294 -99.788371 17368.825 17368.81 23543.049 0.0086314826 0.00060041373 0.002653767 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0803622 -1.7780015 -2.4373398) to (3.0803622 1.7780015 2.4373398) with tilt (-1.3381535e-08 2.6843526e-06 -3.7749376e-08) triclinic box = (-3.0803622 -1.7784481 -2.4373398) to (3.0803622 1.7784481 2.4373398) with tilt (-1.3381535e-08 2.6843526e-06 -3.7749376e-08) triclinic box = (-3.0803622 -1.7784481 -2.4379521) to (3.0803622 1.7784481 2.4379521) with tilt (-1.3381535e-08 2.6843526e-06 -3.7749376e-08) triclinic box = (-3.0803622 -1.7784481 -2.4379521) to (3.0803622 1.7784481 2.4379521) with tilt (-1.3384896e-08 2.6843526e-06 -3.7749376e-08) triclinic box = (-3.0803622 -1.7784481 -2.4379521) to (3.0803622 1.7784481 2.4379521) with tilt (-1.3384896e-08 2.6850269e-06 -3.7749376e-08) triclinic box = (-3.0803622 -1.7784481 -2.4379521) to (3.0803622 1.7784481 2.4379521) with tilt (-1.3384896e-08 2.6850269e-06 -3.7758859e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117108 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012127077 estimated relative force accuracy = 3.6520331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.20403169 -4.3273309 16618.961 16618.982 22486.696 0.0065047001 -0.025392244 0.0043946377 -99.790622 16401.64 16401.66 22192.644 0.0064196399 -0.025060196 0.0043371702 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0811358 -1.7784481 -2.4379521) to (3.0811358 1.7784481 2.4379521) with tilt (-1.3384896e-08 2.6850269e-06 -3.7758859e-08) triclinic box = (-3.0811358 -1.7788947 -2.4379521) to (3.0811358 1.7788947 2.4379521) with tilt (-1.3384896e-08 2.6850269e-06 -3.7758859e-08) triclinic box = (-3.0811358 -1.7788947 -2.4385643) to (3.0811358 1.7788947 2.4385643) with tilt (-1.3384896e-08 2.6850269e-06 -3.7758859e-08) triclinic box = (-3.0811358 -1.7788947 -2.4385643) to (3.0811358 1.7788947 2.4385643) with tilt (-1.3388257e-08 2.6850269e-06 -3.7758859e-08) triclinic box = (-3.0811358 -1.7788947 -2.4385643) to (3.0811358 1.7788947 2.4385643) with tilt (-1.3388257e-08 2.6857012e-06 -3.7758859e-08) triclinic box = (-3.0811358 -1.7788947 -2.4385643) to (3.0811358 1.7788947 2.4385643) with tilt (-1.3388257e-08 2.6857012e-06 -3.7768341e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115929 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012131197 estimated relative force accuracy = 3.6532738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.19292018 -4.3274239 15644.187 15644.156 21122.404 0.010861662 -0.017465764 -0.0024524744 -99.792766 15439.612 15439.582 20846.192 0.010719627 -0.017237368 -0.0024204041 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0819093 -1.7788947 -2.4385643) to (3.0819093 1.7788947 2.4385643) with tilt (-1.3388257e-08 2.6857012e-06 -3.7768341e-08) triclinic box = (-3.0819093 -1.7793413 -2.4385643) to (3.0819093 1.7793413 2.4385643) with tilt (-1.3388257e-08 2.6857012e-06 -3.7768341e-08) triclinic box = (-3.0819093 -1.7793413 -2.4391766) to (3.0819093 1.7793413 2.4391766) with tilt (-1.3388257e-08 2.6857012e-06 -3.7768341e-08) triclinic box = (-3.0819093 -1.7793413 -2.4391766) to (3.0819093 1.7793413 2.4391766) with tilt (-1.3391619e-08 2.6857012e-06 -3.7768341e-08) triclinic box = (-3.0819093 -1.7793413 -2.4391766) to (3.0819093 1.7793413 2.4391766) with tilt (-1.3391619e-08 2.6863755e-06 -3.7768341e-08) triclinic box = (-3.0819093 -1.7793413 -2.4391766) to (3.0819093 1.7793413 2.4391766) with tilt (-1.3391619e-08 2.6863755e-06 -3.7777823e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114749 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012135323 estimated relative force accuracy = 3.6545166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.18180859 -4.3275028 14674.845 14674.824 19764.458 0.0076743383 -0.023095979 0.0095758076 -99.794586 14482.946 14482.925 19506.003 0.0075739831 -0.022793959 0.0094505873 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826829 -1.7793413 -2.4391766) to (3.0826829 1.7793413 2.4391766) with tilt (-1.3391619e-08 2.6863755e-06 -3.7777823e-08) triclinic box = (-3.0826829 -1.779788 -2.4391766) to (3.0826829 1.779788 2.4391766) with tilt (-1.3391619e-08 2.6863755e-06 -3.7777823e-08) triclinic box = (-3.0826829 -1.779788 -2.4397888) to (3.0826829 1.779788 2.4397888) with tilt (-1.3391619e-08 2.6863755e-06 -3.7777823e-08) triclinic box = (-3.0826829 -1.779788 -2.4397888) to (3.0826829 1.779788 2.4397888) with tilt (-1.339498e-08 2.6863755e-06 -3.7777823e-08) triclinic box = (-3.0826829 -1.779788 -2.4397888) to (3.0826829 1.779788 2.4397888) with tilt (-1.339498e-08 2.6870498e-06 -3.7777823e-08) triclinic box = (-3.0826829 -1.779788 -2.4397888) to (3.0826829 1.779788 2.4397888) with tilt (-1.339498e-08 2.6870498e-06 -3.7787306e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111357 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012139457 estimated relative force accuracy = 3.6557615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.17069835 -4.3275877 13709.482 13709.461 18409.363 -0.013050731 -0.020479814 0.0016192066 -99.796544 13530.207 13530.186 18168.629 -0.012880071 -0.020212004 0.0015980327 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0834565 -1.779788 -2.4397888) to (3.0834565 1.779788 2.4397888) with tilt (-1.339498e-08 2.6870498e-06 -3.7787306e-08) triclinic box = (-3.0834565 -1.7802346 -2.4397888) to (3.0834565 1.7802346 2.4397888) with tilt (-1.339498e-08 2.6870498e-06 -3.7787306e-08) triclinic box = (-3.0834565 -1.7802346 -2.4404011) to (3.0834565 1.7802346 2.4404011) with tilt (-1.339498e-08 2.6870498e-06 -3.7787306e-08) triclinic box = (-3.0834565 -1.7802346 -2.4404011) to (3.0834565 1.7802346 2.4404011) with tilt (-1.3398341e-08 2.6870498e-06 -3.7787306e-08) triclinic box = (-3.0834565 -1.7802346 -2.4404011) to (3.0834565 1.7802346 2.4404011) with tilt (-1.3398341e-08 2.6877241e-06 -3.7787306e-08) triclinic box = (-3.0834565 -1.7802346 -2.4404011) to (3.0834565 1.7802346 2.4404011) with tilt (-1.3398341e-08 2.6877241e-06 -3.7796788e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112391 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143598 estimated relative force accuracy = 3.6570085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.15958765 -4.3276615 12749.621 12749.578 17058.864 -0.012928572 -0.010333926 -0.00082423163 -99.798245 12582.897 12582.855 16835.79 -0.012759508 -0.010198792 -0.00081345337 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0842301 -1.7802346 -2.4404011) to (3.0842301 1.7802346 2.4404011) with tilt (-1.3398341e-08 2.6877241e-06 -3.7796788e-08) triclinic box = (-3.0842301 -1.7806812 -2.4404011) to (3.0842301 1.7806812 2.4404011) with tilt (-1.3398341e-08 2.6877241e-06 -3.7796788e-08) triclinic box = (-3.0842301 -1.7806812 -2.4410133) to (3.0842301 1.7806812 2.4410133) with tilt (-1.3398341e-08 2.6877241e-06 -3.7796788e-08) triclinic box = (-3.0842301 -1.7806812 -2.4410133) to (3.0842301 1.7806812 2.4410133) with tilt (-1.3401703e-08 2.6877241e-06 -3.7796788e-08) triclinic box = (-3.0842301 -1.7806812 -2.4410133) to (3.0842301 1.7806812 2.4410133) with tilt (-1.3401703e-08 2.6883984e-06 -3.7796788e-08) triclinic box = (-3.0842301 -1.7806812 -2.4410133) to (3.0842301 1.7806812 2.4410133) with tilt (-1.3401703e-08 2.6883984e-06 -3.780627e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111212 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147746 estimated relative force accuracy = 3.6582575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.14847851 -4.3277265 11795.234 11795.266 15713.989 0.0094589431 -0.027366703 0.011078036 -99.799744 11640.99 11641.023 15508.501 0.0093352511 -0.027008836 0.010933172 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0850036 -1.7806812 -2.4410133) to (3.0850036 1.7806812 2.4410133) with tilt (-1.3401703e-08 2.6883984e-06 -3.780627e-08) triclinic box = (-3.0850036 -1.7811278 -2.4410133) to (3.0850036 1.7811278 2.4410133) with tilt (-1.3401703e-08 2.6883984e-06 -3.780627e-08) triclinic box = (-3.0850036 -1.7811278 -2.4416255) to (3.0850036 1.7811278 2.4416255) with tilt (-1.3401703e-08 2.6883984e-06 -3.780627e-08) triclinic box = (-3.0850036 -1.7811278 -2.4416255) to (3.0850036 1.7811278 2.4416255) with tilt (-1.3405064e-08 2.6883984e-06 -3.780627e-08) triclinic box = (-3.0850036 -1.7811278 -2.4416255) to (3.0850036 1.7811278 2.4416255) with tilt (-1.3405064e-08 2.6890726e-06 -3.780627e-08) triclinic box = (-3.0850036 -1.7811278 -2.4416255) to (3.0850036 1.7811278 2.4416255) with tilt (-1.3405064e-08 2.6890726e-06 -3.7815753e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110033 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151901 estimated relative force accuracy = 3.6595087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.13736969 -4.3277947 10844.352 10844.322 14372.422 0.0051416822 -0.018635876 0.0066572712 -99.801318 10702.543 10702.513 14184.478 0.0050744458 -0.018392179 0.0065702159 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857772 -1.7811278 -2.4416255) to (3.0857772 1.7811278 2.4416255) with tilt (-1.3405064e-08 2.6890726e-06 -3.7815753e-08) triclinic box = (-3.0857772 -1.7815745 -2.4416255) to (3.0857772 1.7815745 2.4416255) with tilt (-1.3405064e-08 2.6890726e-06 -3.7815753e-08) triclinic box = (-3.0857772 -1.7815745 -2.4422378) to (3.0857772 1.7815745 2.4422378) with tilt (-1.3405064e-08 2.6890726e-06 -3.7815753e-08) triclinic box = (-3.0857772 -1.7815745 -2.4422378) to (3.0857772 1.7815745 2.4422378) with tilt (-1.3408425e-08 2.6890726e-06 -3.7815753e-08) triclinic box = (-3.0857772 -1.7815745 -2.4422378) to (3.0857772 1.7815745 2.4422378) with tilt (-1.3408425e-08 2.6897469e-06 -3.7815753e-08) triclinic box = (-3.0857772 -1.7815745 -2.4422378) to (3.0857772 1.7815745 2.4422378) with tilt (-1.3408425e-08 2.6897469e-06 -3.7825235e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108854 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012156062 estimated relative force accuracy = 3.660762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.12626101 -4.3278493 9899.4989 9899.5462 13035.671 0.00013620074 -0.023956964 0.002232831 -99.802576 9770.0458 9770.0925 12865.207 0.00013441968 -0.023643685 0.0022036329 Loop time of 5.71e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0865508 -1.7815745 -2.4422378) to (3.0865508 1.7815745 2.4422378) with tilt (-1.3408425e-08 2.6897469e-06 -3.7825235e-08) triclinic box = (-3.0865508 -1.7820211 -2.4422378) to (3.0865508 1.7820211 2.4422378) with tilt (-1.3408425e-08 2.6897469e-06 -3.7825235e-08) triclinic box = (-3.0865508 -1.7820211 -2.44285) to (3.0865508 1.7820211 2.44285) with tilt (-1.3408425e-08 2.6897469e-06 -3.7825235e-08) triclinic box = (-3.0865508 -1.7820211 -2.44285) to (3.0865508 1.7820211 2.44285) with tilt (-1.3411787e-08 2.6897469e-06 -3.7825235e-08) triclinic box = (-3.0865508 -1.7820211 -2.44285) to (3.0865508 1.7820211 2.44285) with tilt (-1.3411787e-08 2.6904212e-06 -3.7825235e-08) triclinic box = (-3.0865508 -1.7820211 -2.44285) to (3.0865508 1.7820211 2.44285) with tilt (-1.3411787e-08 2.6904212e-06 -3.7834718e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107675 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012160231 estimated relative force accuracy = 3.6620174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.11515333 -4.3279036 8958.9676 8958.925 11703.25 0.0087624548 -0.022256388 -0.00020597461 -99.803828 8841.8136 8841.7715 11550.21 0.0086478705 -0.021965348 -0.00020328113 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0873243 -1.7820211 -2.44285) to (3.0873243 1.7820211 2.44285) with tilt (-1.3411787e-08 2.6904212e-06 -3.7834718e-08) triclinic box = (-3.0873243 -1.7824677 -2.44285) to (3.0873243 1.7824677 2.44285) with tilt (-1.3411787e-08 2.6904212e-06 -3.7834718e-08) triclinic box = (-3.0873243 -1.7824677 -2.4434623) to (3.0873243 1.7824677 2.4434623) with tilt (-1.3411787e-08 2.6904212e-06 -3.7834718e-08) triclinic box = (-3.0873243 -1.7824677 -2.4434623) to (3.0873243 1.7824677 2.4434623) with tilt (-1.3415148e-08 2.6904212e-06 -3.7834718e-08) triclinic box = (-3.0873243 -1.7824677 -2.4434623) to (3.0873243 1.7824677 2.4434623) with tilt (-1.3415148e-08 2.6910955e-06 -3.7834718e-08) triclinic box = (-3.0873243 -1.7824677 -2.4434623) to (3.0873243 1.7824677 2.4434623) with tilt (-1.3415148e-08 2.6910955e-06 -3.78442e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106497 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164407 estimated relative force accuracy = 3.6632749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.10404643 -4.3279513 8023.3996 8023.3861 10375.321 0.017235742 -0.016511334 0.012401648 -99.804928 7918.4797 7918.4664 10239.645 0.017010355 -0.01629542 0.012239474 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880979 -1.7824677 -2.4434623) to (3.0880979 1.7824677 2.4434623) with tilt (-1.3415148e-08 2.6910955e-06 -3.78442e-08) triclinic box = (-3.0880979 -1.7829143 -2.4434623) to (3.0880979 1.7829143 2.4434623) with tilt (-1.3415148e-08 2.6910955e-06 -3.78442e-08) triclinic box = (-3.0880979 -1.7829143 -2.4440745) to (3.0880979 1.7829143 2.4440745) with tilt (-1.3415148e-08 2.6910955e-06 -3.78442e-08) triclinic box = (-3.0880979 -1.7829143 -2.4440745) to (3.0880979 1.7829143 2.4440745) with tilt (-1.3418509e-08 2.6910955e-06 -3.78442e-08) triclinic box = (-3.0880979 -1.7829143 -2.4440745) to (3.0880979 1.7829143 2.4440745) with tilt (-1.3418509e-08 2.6917698e-06 -3.78442e-08) triclinic box = (-3.0880979 -1.7829143 -2.4440745) to (3.0880979 1.7829143 2.4440745) with tilt (-1.3418509e-08 2.6917698e-06 -3.7853682e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105318 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012168589 estimated relative force accuracy = 3.6645345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.092940294 -4.327992 7092.6356 7092.6256 9051.5699 0.0086441546 -0.027481992 0.0047586494 -99.805867 6999.8871 6999.8772 8933.205 0.0085311173 -0.027122618 0.0046964218 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888715 -1.7829143 -2.4440745) to (3.0888715 1.7829143 2.4440745) with tilt (-1.3418509e-08 2.6917698e-06 -3.7853682e-08) triclinic box = (-3.0888715 -1.7833609 -2.4440745) to (3.0888715 1.7833609 2.4440745) with tilt (-1.3418509e-08 2.6917698e-06 -3.7853682e-08) triclinic box = (-3.0888715 -1.7833609 -2.4446868) to (3.0888715 1.7833609 2.4446868) with tilt (-1.3418509e-08 2.6917698e-06 -3.7853682e-08) triclinic box = (-3.0888715 -1.7833609 -2.4446868) to (3.0888715 1.7833609 2.4446868) with tilt (-1.3421871e-08 2.6917698e-06 -3.7853682e-08) triclinic box = (-3.0888715 -1.7833609 -2.4446868) to (3.0888715 1.7833609 2.4446868) with tilt (-1.3421871e-08 2.6924441e-06 -3.7853682e-08) triclinic box = (-3.0888715 -1.7833609 -2.4446868) to (3.0888715 1.7833609 2.4446868) with tilt (-1.3421871e-08 2.6924441e-06 -3.7863165e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110414 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172779 estimated relative force accuracy = 3.6657962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.08183388 -4.3280287 6166.7069 6166.699 7732.0961 0.0019990643 -0.016204661 -3.8331669e-06 -99.806715 6086.0666 6086.0587 7630.9855 0.0019729231 -0.015992757 -3.7830416e-06 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0896451 -1.7833609 -2.4446868) to (3.0896451 1.7833609 2.4446868) with tilt (-1.3421871e-08 2.6924441e-06 -3.7863165e-08) triclinic box = (-3.0896451 -1.7838076 -2.4446868) to (3.0896451 1.7838076 2.4446868) with tilt (-1.3421871e-08 2.6924441e-06 -3.7863165e-08) triclinic box = (-3.0896451 -1.7838076 -2.445299) to (3.0896451 1.7838076 2.445299) with tilt (-1.3421871e-08 2.6924441e-06 -3.7863165e-08) triclinic box = (-3.0896451 -1.7838076 -2.445299) to (3.0896451 1.7838076 2.445299) with tilt (-1.3425232e-08 2.6924441e-06 -3.7863165e-08) triclinic box = (-3.0896451 -1.7838076 -2.445299) to (3.0896451 1.7838076 2.445299) with tilt (-1.3425232e-08 2.6931184e-06 -3.7863165e-08) triclinic box = (-3.0896451 -1.7838076 -2.445299) to (3.0896451 1.7838076 2.445299) with tilt (-1.3425232e-08 2.6931184e-06 -3.7872647e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102962 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176976 estimated relative force accuracy = 3.66706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.070728838 -4.3280598 5245.5052 5245.4863 6417.4929 0.0037387118 -0.030553633 0.010563701 -99.80743 5176.9112 5176.8925 6333.573 0.0036898217 -0.030154091 0.010425562 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0904186 -1.7838076 -2.445299) to (3.0904186 1.7838076 2.445299) with tilt (-1.3425232e-08 2.6931184e-06 -3.7872647e-08) triclinic box = (-3.0904186 -1.7842542 -2.445299) to (3.0904186 1.7842542 2.445299) with tilt (-1.3425232e-08 2.6931184e-06 -3.7872647e-08) triclinic box = (-3.0904186 -1.7842542 -2.4459112) to (3.0904186 1.7842542 2.4459112) with tilt (-1.3425232e-08 2.6931184e-06 -3.7872647e-08) triclinic box = (-3.0904186 -1.7842542 -2.4459112) to (3.0904186 1.7842542 2.4459112) with tilt (-1.3428593e-08 2.6931184e-06 -3.7872647e-08) triclinic box = (-3.0904186 -1.7842542 -2.4459112) to (3.0904186 1.7842542 2.4459112) with tilt (-1.3428593e-08 2.6937927e-06 -3.7872647e-08) triclinic box = (-3.0904186 -1.7842542 -2.4459112) to (3.0904186 1.7842542 2.4459112) with tilt (-1.3428593e-08 2.6937927e-06 -3.788213e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101784 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012181179 estimated relative force accuracy = 3.6683259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.059623947 -4.3280856 4328.9838 4328.9587 5106.8933 0.0018112551 -0.0098575782 0.010639177 -99.808026 4272.3748 4272.3501 5040.1118 0.0017875698 -0.0097286733 0.010500051 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911922 -1.7842542 -2.4459112) to (3.0911922 1.7842542 2.4459112) with tilt (-1.3428593e-08 2.6937927e-06 -3.788213e-08) triclinic box = (-3.0911922 -1.7847008 -2.4459112) to (3.0911922 1.7847008 2.4459112) with tilt (-1.3428593e-08 2.6937927e-06 -3.788213e-08) triclinic box = (-3.0911922 -1.7847008 -2.4465235) to (3.0911922 1.7847008 2.4465235) with tilt (-1.3428593e-08 2.6937927e-06 -3.788213e-08) triclinic box = (-3.0911922 -1.7847008 -2.4465235) to (3.0911922 1.7847008 2.4465235) with tilt (-1.3431955e-08 2.6937927e-06 -3.788213e-08) triclinic box = (-3.0911922 -1.7847008 -2.4465235) to (3.0911922 1.7847008 2.4465235) with tilt (-1.3431955e-08 2.694467e-06 -3.788213e-08) triclinic box = (-3.0911922 -1.7847008 -2.4465235) to (3.0911922 1.7847008 2.4465235) with tilt (-1.3431955e-08 2.694467e-06 -3.7891612e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100607 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001218539 estimated relative force accuracy = 3.6695939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.048520501 -4.3281055 3417.299 3417.2885 3800.338 0.0076287953 -0.043471869 0.010032768 -99.808484 3372.6119 3372.6016 3750.642 0.0075290356 -0.042903399 0.0099015723 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0919658 -1.7847008 -2.4465235) to (3.0919658 1.7847008 2.4465235) with tilt (-1.3431955e-08 2.694467e-06 -3.7891612e-08) triclinic box = (-3.0919658 -1.7851474 -2.4465235) to (3.0919658 1.7851474 2.4465235) with tilt (-1.3431955e-08 2.694467e-06 -3.7891612e-08) triclinic box = (-3.0919658 -1.7851474 -2.4471357) to (3.0919658 1.7851474 2.4471357) with tilt (-1.3431955e-08 2.694467e-06 -3.7891612e-08) triclinic box = (-3.0919658 -1.7851474 -2.4471357) to (3.0919658 1.7851474 2.4471357) with tilt (-1.3435316e-08 2.694467e-06 -3.7891612e-08) triclinic box = (-3.0919658 -1.7851474 -2.4471357) to (3.0919658 1.7851474 2.4471357) with tilt (-1.3435316e-08 2.6951413e-06 -3.7891612e-08) triclinic box = (-3.0919658 -1.7851474 -2.4471357) to (3.0919658 1.7851474 2.4471357) with tilt (-1.3435316e-08 2.6951413e-06 -3.7901094e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099429 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189607 estimated relative force accuracy = 3.670864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.03741516 -4.3281216 2510.1512 2510.1475 2498.4482 -0.0017849664 -0.021117056 -0.009216954 -99.808856 2477.3266 2477.3229 2465.7766 -0.0017616249 -0.020840914 -0.0090964264 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0927393 -1.7851474 -2.4471357) to (3.0927393 1.7851474 2.4471357) with tilt (-1.3435316e-08 2.6951413e-06 -3.7901094e-08) triclinic box = (-3.0927393 -1.785594 -2.4471357) to (3.0927393 1.785594 2.4471357) with tilt (-1.3435316e-08 2.6951413e-06 -3.7901094e-08) triclinic box = (-3.0927393 -1.785594 -2.447748) to (3.0927393 1.785594 2.447748) with tilt (-1.3435316e-08 2.6951413e-06 -3.7901094e-08) triclinic box = (-3.0927393 -1.785594 -2.447748) to (3.0927393 1.785594 2.447748) with tilt (-1.3438677e-08 2.6951413e-06 -3.7901094e-08) triclinic box = (-3.0927393 -1.785594 -2.447748) to (3.0927393 1.785594 2.447748) with tilt (-1.3438677e-08 2.6958156e-06 -3.7901094e-08) triclinic box = (-3.0927393 -1.785594 -2.447748) to (3.0927393 1.785594 2.447748) with tilt (-1.3438677e-08 2.6958156e-06 -3.7910577e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098252 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193832 estimated relative force accuracy = 3.6721362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.026313641 -4.3281321 1607.7458 1607.7369 1200.5024 -0.0089294092 -0.011695343 0.0014394885 -99.809097 1586.7218 1586.7129 1184.8037 -0.0088126417 -0.011542406 0.0014206647 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0935129 -1.785594 -2.447748) to (3.0935129 1.785594 2.447748) with tilt (-1.3438677e-08 2.6958156e-06 -3.7910577e-08) triclinic box = (-3.0935129 -1.7860407 -2.447748) to (3.0935129 1.7860407 2.447748) with tilt (-1.3438677e-08 2.6958156e-06 -3.7910577e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3438677e-08 2.6958156e-06 -3.7910577e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.6958156e-06 -3.7910577e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.6964898e-06 -3.7910577e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.6964898e-06 -3.7920059e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097075 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198063 estimated relative force accuracy = 3.6734105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.015211125 -4.3281361 710.13748 710.16215 -93.046871 0.0025025642 -0.037463744 -0.0014826725 -99.809191 700.8512 700.87554 -91.830122 0.0024698389 -0.03697384 -0.001463284 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942865 -1.7860407 -2.4483602) to (3.0942865 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.6964898e-06 -3.7920059e-08) triclinic box = (-3.0942865 -1.7864873 -2.4483602) to (3.0942865 1.7864873 2.4483602) with tilt (-1.3442039e-08 2.6964898e-06 -3.7920059e-08) triclinic box = (-3.0942865 -1.7864873 -2.4489725) to (3.0942865 1.7864873 2.4489725) with tilt (-1.3442039e-08 2.6964898e-06 -3.7920059e-08) triclinic box = (-3.0942865 -1.7864873 -2.4489725) to (3.0942865 1.7864873 2.4489725) with tilt (-1.34454e-08 2.6964898e-06 -3.7920059e-08) triclinic box = (-3.0942865 -1.7864873 -2.4489725) to (3.0942865 1.7864873 2.4489725) with tilt (-1.34454e-08 2.6971641e-06 -3.7920059e-08) triclinic box = (-3.0942865 -1.7864873 -2.4489725) to (3.0942865 1.7864873 2.4489725) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095898 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202301 estimated relative force accuracy = 3.6746868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.0041084727 -4.3281351 -183.18275 -183.17817 -1382.1945 0.0015275914 -0.025710173 -0.0016238794 -99.809167 -180.78732 -180.7828 -1364.1199 0.0015076155 -0.025373968 -0.0016026444 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0950601 -1.7864873 -2.4489725) to (3.0950601 1.7864873 2.4489725) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0950601 -1.7869339 -2.4489725) to (3.0950601 1.7869339 2.4489725) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0950601 -1.7869339 -2.4495847) to (3.0950601 1.7869339 2.4495847) with tilt (-1.34454e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0950601 -1.7869339 -2.4495847) to (3.0950601 1.7869339 2.4495847) with tilt (-1.3448762e-08 2.6971641e-06 -3.7929541e-08) triclinic box = (-3.0950601 -1.7869339 -2.4495847) to (3.0950601 1.7869339 2.4495847) with tilt (-1.3448762e-08 2.6978384e-06 -3.7929541e-08) triclinic box = (-3.0950601 -1.7869339 -2.4495847) to (3.0950601 1.7869339 2.4495847) with tilt (-1.3448762e-08 2.6978384e-06 -3.7939024e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094721 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206547 estimated relative force accuracy = 3.6759653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.0069922876 -4.3281307 -1071.3151 -1071.3645 -2667.6572 0.0043392184 -0.017038008 0.0096753654 -99.809065 -1057.3058 -1057.3545 -2632.7729 0.0042824756 -0.016815206 0.0095488433 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0958336 -1.7869339 -2.4495847) to (3.0958336 1.7869339 2.4495847) with tilt (-1.3448762e-08 2.6978384e-06 -3.7939024e-08) triclinic box = (-3.0958336 -1.7873805 -2.4495847) to (3.0958336 1.7873805 2.4495847) with tilt (-1.3448762e-08 2.6978384e-06 -3.7939024e-08) triclinic box = (-3.0958336 -1.7873805 -2.4501969) to (3.0958336 1.7873805 2.4501969) with tilt (-1.3448762e-08 2.6978384e-06 -3.7939024e-08) triclinic box = (-3.0958336 -1.7873805 -2.4501969) to (3.0958336 1.7873805 2.4501969) with tilt (-1.3452123e-08 2.6978384e-06 -3.7939024e-08) triclinic box = (-3.0958336 -1.7873805 -2.4501969) to (3.0958336 1.7873805 2.4501969) with tilt (-1.3452123e-08 2.6985127e-06 -3.7939024e-08) triclinic box = (-3.0958336 -1.7873805 -2.4501969) to (3.0958336 1.7873805 2.4501969) with tilt (-1.3452123e-08 2.6985127e-06 -3.7948506e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093544 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210799 estimated relative force accuracy = 3.6772459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.018092573 -4.3281199 -1955.5463 -1955.5251 -3948.3233 -0.00097261199 -0.02214951 -0.0042539274 -99.808816 -1929.9742 -1929.9532 -3896.6922 -0.0009598934 -0.021859867 -0.0041982999 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0966072 -1.7873805 -2.4501969) to (3.0966072 1.7873805 2.4501969) with tilt (-1.3452123e-08 2.6985127e-06 -3.7948506e-08) triclinic box = (-3.0966072 -1.7878272 -2.4501969) to (3.0966072 1.7878272 2.4501969) with tilt (-1.3452123e-08 2.6985127e-06 -3.7948506e-08) triclinic box = (-3.0966072 -1.7878272 -2.4508092) to (3.0966072 1.7878272 2.4508092) with tilt (-1.3452123e-08 2.6985127e-06 -3.7948506e-08) triclinic box = (-3.0966072 -1.7878272 -2.4508092) to (3.0966072 1.7878272 2.4508092) with tilt (-1.3455484e-08 2.6985127e-06 -3.7948506e-08) triclinic box = (-3.0966072 -1.7878272 -2.4508092) to (3.0966072 1.7878272 2.4508092) with tilt (-1.3455484e-08 2.699187e-06 -3.7948506e-08) triclinic box = (-3.0966072 -1.7878272 -2.4508092) to (3.0966072 1.7878272 2.4508092) with tilt (-1.3455484e-08 2.699187e-06 -3.7957989e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092367 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012215058 estimated relative force accuracy = 3.6785285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.029193017 -4.3281003 -2834.5807 -2834.598 -5225.2436 -0.0034918115 -0.0091055647 -0.0074432878 -99.808365 -2797.5137 -2797.5307 -5156.9144 -0.00344615 -0.0089864937 -0.007345954 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973808 -1.7878272 -2.4508092) to (3.0973808 1.7878272 2.4508092) with tilt (-1.3455484e-08 2.699187e-06 -3.7957989e-08) triclinic box = (-3.0973808 -1.7882738 -2.4508092) to (3.0973808 1.7882738 2.4508092) with tilt (-1.3455484e-08 2.699187e-06 -3.7957989e-08) triclinic box = (-3.0973808 -1.7882738 -2.4514214) to (3.0973808 1.7882738 2.4514214) with tilt (-1.3455484e-08 2.699187e-06 -3.7957989e-08) triclinic box = (-3.0973808 -1.7882738 -2.4514214) to (3.0973808 1.7882738 2.4514214) with tilt (-1.3458846e-08 2.699187e-06 -3.7957989e-08) triclinic box = (-3.0973808 -1.7882738 -2.4514214) to (3.0973808 1.7882738 2.4514214) with tilt (-1.3458846e-08 2.6998613e-06 -3.7957989e-08) triclinic box = (-3.0973808 -1.7882738 -2.4514214) to (3.0973808 1.7882738 2.4514214) with tilt (-1.3458846e-08 2.6998613e-06 -3.7967471e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091191 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219324 estimated relative force accuracy = 3.6798132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.040292671 -4.3280737 -3705.7763 -3705.7689 -6495.2538 0.0041279198 -0.035449293 0.0080999111 -99.80775 -3657.3168 -3657.3095 -6410.3171 0.0040739401 -0.034985732 0.0079939907 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0981543 -1.7882738 -2.4514214) to (3.0981543 1.7882738 2.4514214) with tilt (-1.3458846e-08 2.6998613e-06 -3.7967471e-08) triclinic box = (-3.0981543 -1.7887204 -2.4514214) to (3.0981543 1.7887204 2.4514214) with tilt (-1.3458846e-08 2.6998613e-06 -3.7967471e-08) triclinic box = (-3.0981543 -1.7887204 -2.4520337) to (3.0981543 1.7887204 2.4520337) with tilt (-1.3458846e-08 2.6998613e-06 -3.7967471e-08) triclinic box = (-3.0981543 -1.7887204 -2.4520337) to (3.0981543 1.7887204 2.4520337) with tilt (-1.3462207e-08 2.6998613e-06 -3.7967471e-08) triclinic box = (-3.0981543 -1.7887204 -2.4520337) to (3.0981543 1.7887204 2.4520337) with tilt (-1.3462207e-08 2.7005356e-06 -3.7967471e-08) triclinic box = (-3.0981543 -1.7887204 -2.4520337) to (3.0981543 1.7887204 2.4520337) with tilt (-1.3462207e-08 2.7005356e-06 -3.7976953e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090014 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223597 estimated relative force accuracy = 3.6811001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.051391331 -4.3280463 -4576.0591 -4576.0295 -7763.4925 0.0048233368 -0.0062526614 0.0018075422 -99.807119 -4516.2192 -4516.19 -7661.9714 0.0047602634 -0.006170897 0.0017839055 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0989279 -1.7887204 -2.4520337) to (3.0989279 1.7887204 2.4520337) with tilt (-1.3462207e-08 2.7005356e-06 -3.7976953e-08) triclinic box = (-3.0989279 -1.789167 -2.4520337) to (3.0989279 1.789167 2.4520337) with tilt (-1.3462207e-08 2.7005356e-06 -3.7976953e-08) triclinic box = (-3.0989279 -1.789167 -2.4526459) to (3.0989279 1.789167 2.4526459) with tilt (-1.3462207e-08 2.7005356e-06 -3.7976953e-08) triclinic box = (-3.0989279 -1.789167 -2.4526459) to (3.0989279 1.789167 2.4526459) with tilt (-1.3465568e-08 2.7005356e-06 -3.7976953e-08) triclinic box = (-3.0989279 -1.789167 -2.4526459) to (3.0989279 1.789167 2.4526459) with tilt (-1.3465568e-08 2.7012099e-06 -3.7976953e-08) triclinic box = (-3.0989279 -1.789167 -2.4526459) to (3.0989279 1.789167 2.4526459) with tilt (-1.3465568e-08 2.7012099e-06 -3.7986436e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088838 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227878 estimated relative force accuracy = 3.682389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.062488839 -4.3280135 -5441.8282 -5441.84 -9028.1541 0.0037565351 -0.0087226164 0.003838089 -99.806364 -5370.6668 -5370.6785 -8910.0953 0.0037074119 -0.008608553 0.0037878993 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0997015 -1.789167 -2.4526459) to (3.0997015 1.789167 2.4526459) with tilt (-1.3465568e-08 2.7012099e-06 -3.7986436e-08) triclinic box = (-3.0997015 -1.7896136 -2.4526459) to (3.0997015 1.7896136 2.4526459) with tilt (-1.3465568e-08 2.7012099e-06 -3.7986436e-08) triclinic box = (-3.0997015 -1.7896136 -2.4532582) to (3.0997015 1.7896136 2.4532582) with tilt (-1.3465568e-08 2.7012099e-06 -3.7986436e-08) triclinic box = (-3.0997015 -1.7896136 -2.4532582) to (3.0997015 1.7896136 2.4532582) with tilt (-1.346893e-08 2.7012099e-06 -3.7986436e-08) triclinic box = (-3.0997015 -1.7896136 -2.4532582) to (3.0997015 1.7896136 2.4532582) with tilt (-1.346893e-08 2.7018842e-06 -3.7986436e-08) triclinic box = (-3.0997015 -1.7896136 -2.4532582) to (3.0997015 1.7896136 2.4532582) with tilt (-1.346893e-08 2.7018842e-06 -3.7995918e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087662 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232164 estimated relative force accuracy = 3.68368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.073587319 -4.3279795 -6303.1062 -6303.1134 -10288.316 0.0006580886 -0.032759868 -0.0027584611 -99.80558 -6220.6822 -6220.6892 -10153.778 0.00064948295 -0.032331476 -0.0027223894 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004751 -1.7896136 -2.4532582) to (3.1004751 1.7896136 2.4532582) with tilt (-1.346893e-08 2.7018842e-06 -3.7995918e-08) triclinic box = (-3.1004751 -1.7900603 -2.4532582) to (3.1004751 1.7900603 2.4532582) with tilt (-1.346893e-08 2.7018842e-06 -3.7995918e-08) triclinic box = (-3.1004751 -1.7900603 -2.4538704) to (3.1004751 1.7900603 2.4538704) with tilt (-1.346893e-08 2.7018842e-06 -3.7995918e-08) triclinic box = (-3.1004751 -1.7900603 -2.4538704) to (3.1004751 1.7900603 2.4538704) with tilt (-1.3472291e-08 2.7018842e-06 -3.7995918e-08) triclinic box = (-3.1004751 -1.7900603 -2.4538704) to (3.1004751 1.7900603 2.4538704) with tilt (-1.3472291e-08 2.7025585e-06 -3.7995918e-08) triclinic box = (-3.1004751 -1.7900603 -2.4538704) to (3.1004751 1.7900603 2.4538704) with tilt (-1.3472291e-08 2.7025585e-06 -3.8005401e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086486 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236458 estimated relative force accuracy = 3.6849731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.084684139 -4.3279371 -7159.9801 -7159.9777 -11544.431 0.0047844268 -0.0033711267 0.013224075 -99.804602 -7066.351 -7066.3486 -11393.468 0.0047218621 -0.0033270434 0.013051147 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1012486 -1.7900603 -2.4538704) to (3.1012486 1.7900603 2.4538704) with tilt (-1.3472291e-08 2.7025585e-06 -3.8005401e-08) triclinic box = (-3.1012486 -1.7905069 -2.4538704) to (3.1012486 1.7905069 2.4538704) with tilt (-1.3472291e-08 2.7025585e-06 -3.8005401e-08) triclinic box = (-3.1012486 -1.7905069 -2.4544826) to (3.1012486 1.7905069 2.4544826) with tilt (-1.3472291e-08 2.7025585e-06 -3.8005401e-08) triclinic box = (-3.1012486 -1.7905069 -2.4544826) to (3.1012486 1.7905069 2.4544826) with tilt (-1.3475652e-08 2.7025585e-06 -3.8005401e-08) triclinic box = (-3.1012486 -1.7905069 -2.4544826) to (3.1012486 1.7905069 2.4544826) with tilt (-1.3475652e-08 2.7032328e-06 -3.8005401e-08) triclinic box = (-3.1012486 -1.7905069 -2.4544826) to (3.1012486 1.7905069 2.4544826) with tilt (-1.3475652e-08 2.7032328e-06 -3.8014883e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085311 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240759 estimated relative force accuracy = 3.6862683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.095779879 -4.3278903 -8012.3027 -8012.3073 -12796.674 0.0017381516 -0.022465299 0.0060102 -99.803522 -7907.528 -7907.5325 -12629.335 0.0017154222 -0.022171527 0.0059316063 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1020222 -1.7905069 -2.4544826) to (3.1020222 1.7905069 2.4544826) with tilt (-1.3475652e-08 2.7032328e-06 -3.8014883e-08) triclinic box = (-3.1020222 -1.7909535 -2.4544826) to (3.1020222 1.7909535 2.4544826) with tilt (-1.3475652e-08 2.7032328e-06 -3.8014883e-08) triclinic box = (-3.1020222 -1.7909535 -2.4550949) to (3.1020222 1.7909535 2.4550949) with tilt (-1.3475652e-08 2.7032328e-06 -3.8014883e-08) triclinic box = (-3.1020222 -1.7909535 -2.4550949) to (3.1020222 1.7909535 2.4550949) with tilt (-1.3479014e-08 2.7032328e-06 -3.8014883e-08) triclinic box = (-3.1020222 -1.7909535 -2.4550949) to (3.1020222 1.7909535 2.4550949) with tilt (-1.3479014e-08 2.703907e-06 -3.8014883e-08) triclinic box = (-3.1020222 -1.7909535 -2.4550949) to (3.1020222 1.7909535 2.4550949) with tilt (-1.3479014e-08 2.703907e-06 -3.8024365e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084135 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012245067 estimated relative force accuracy = 3.6875655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.10687638 -4.3278403 -8860.5443 -8860.5731 -14044.994 0.0010976784 -0.018833901 0.0032726918 -99.802369 -8744.6774 -8744.7057 -13861.331 0.0010833244 -0.018587615 0.0032298957 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027958 -1.7909535 -2.4550949) to (3.1027958 1.7909535 2.4550949) with tilt (-1.3479014e-08 2.703907e-06 -3.8024365e-08) triclinic box = (-3.1027958 -1.7914001 -2.4550949) to (3.1027958 1.7914001 2.4550949) with tilt (-1.3479014e-08 2.703907e-06 -3.8024365e-08) triclinic box = (-3.1027958 -1.7914001 -2.4557071) to (3.1027958 1.7914001 2.4557071) with tilt (-1.3479014e-08 2.703907e-06 -3.8024365e-08) triclinic box = (-3.1027958 -1.7914001 -2.4557071) to (3.1027958 1.7914001 2.4557071) with tilt (-1.3482375e-08 2.703907e-06 -3.8024365e-08) triclinic box = (-3.1027958 -1.7914001 -2.4557071) to (3.1027958 1.7914001 2.4557071) with tilt (-1.3482375e-08 2.7045813e-06 -3.8024365e-08) triclinic box = (-3.1027958 -1.7914001 -2.4557071) to (3.1027958 1.7914001 2.4557071) with tilt (-1.3482375e-08 2.7045813e-06 -3.8033848e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108296 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249382 estimated relative force accuracy = 3.6888649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.11797246 -4.327781 -9703.7084 -9703.6935 -15288.703 -0.0010968997 -0.0084027991 -0.00085624073 -99.801001 -9576.8156 -9576.8009 -15088.776 -0.0010825558 -0.008292918 -0.00084504389 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035693 -1.7914001 -2.4557071) to (3.1035693 1.7914001 2.4557071) with tilt (-1.3482375e-08 2.7045813e-06 -3.8033848e-08) triclinic box = (-3.1035693 -1.7918468 -2.4557071) to (3.1035693 1.7918468 2.4557071) with tilt (-1.3482375e-08 2.7045813e-06 -3.8033848e-08) triclinic box = (-3.1035693 -1.7918468 -2.4563194) to (3.1035693 1.7918468 2.4563194) with tilt (-1.3482375e-08 2.7045813e-06 -3.8033848e-08) triclinic box = (-3.1035693 -1.7918468 -2.4563194) to (3.1035693 1.7918468 2.4563194) with tilt (-1.3485736e-08 2.7045813e-06 -3.8033848e-08) triclinic box = (-3.1035693 -1.7918468 -2.4563194) to (3.1035693 1.7918468 2.4563194) with tilt (-1.3485736e-08 2.7052556e-06 -3.8033848e-08) triclinic box = (-3.1035693 -1.7918468 -2.4563194) to (3.1035693 1.7918468 2.4563194) with tilt (-1.3485736e-08 2.7052556e-06 -3.804333e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081785 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253703 estimated relative force accuracy = 3.6901663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.12906629 -4.3277222 -10543.268 -10543.273 -16528.853 0.0017628547 -0.024580063 0.0011588178 -99.799645 -10405.397 -10405.402 -16312.71 0.0017398023 -0.024258636 0.0011436643 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1043429 -1.7918468 -2.4563194) to (3.1043429 1.7918468 2.4563194) with tilt (-1.3485736e-08 2.7052556e-06 -3.804333e-08) triclinic box = (-3.1043429 -1.7922934 -2.4563194) to (3.1043429 1.7922934 2.4563194) with tilt (-1.3485736e-08 2.7052556e-06 -3.804333e-08) triclinic box = (-3.1043429 -1.7922934 -2.4569316) to (3.1043429 1.7922934 2.4569316) with tilt (-1.3485736e-08 2.7052556e-06 -3.804333e-08) triclinic box = (-3.1043429 -1.7922934 -2.4569316) to (3.1043429 1.7922934 2.4569316) with tilt (-1.3489098e-08 2.7052556e-06 -3.804333e-08) triclinic box = (-3.1043429 -1.7922934 -2.4569316) to (3.1043429 1.7922934 2.4569316) with tilt (-1.3489098e-08 2.7059299e-06 -3.804333e-08) triclinic box = (-3.1043429 -1.7922934 -2.4569316) to (3.1043429 1.7922934 2.4569316) with tilt (-1.3489098e-08 2.7059299e-06 -3.8052813e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080609 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258032 estimated relative force accuracy = 3.6914699e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.14015987 -4.3276553 -11377.475 -11377.488 -17765.18 -0.0034490265 -0.0066651292 0.0018642802 -99.798104 -11228.694 -11228.708 -17532.87 -0.0034039245 -0.0065779711 0.0018399015 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1051165 -1.7922934 -2.4569316) to (3.1051165 1.7922934 2.4569316) with tilt (-1.3489098e-08 2.7059299e-06 -3.8052813e-08) triclinic box = (-3.1051165 -1.79274 -2.4569316) to (3.1051165 1.79274 2.4569316) with tilt (-1.3489098e-08 2.7059299e-06 -3.8052813e-08) triclinic box = (-3.1051165 -1.79274 -2.4575439) to (3.1051165 1.79274 2.4575439) with tilt (-1.3489098e-08 2.7059299e-06 -3.8052813e-08) triclinic box = (-3.1051165 -1.79274 -2.4575439) to (3.1051165 1.79274 2.4575439) with tilt (-1.3492459e-08 2.7059299e-06 -3.8052813e-08) triclinic box = (-3.1051165 -1.79274 -2.4575439) to (3.1051165 1.79274 2.4575439) with tilt (-1.3492459e-08 2.7066042e-06 -3.8052813e-08) triclinic box = (-3.1051165 -1.79274 -2.4575439) to (3.1051165 1.79274 2.4575439) with tilt (-1.3492459e-08 2.7066042e-06 -3.8062295e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079435 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262367 estimated relative force accuracy = 3.6927755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.15125442 -4.3275811 -12208.117 -12208.123 -18996.675 -0.0043595935 -0.01345389 0.00016815559 -99.796392 -12048.474 -12048.481 -18748.26 -0.0043025843 -0.013277957 0.00016595667 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058901 -1.79274 -2.4575439) to (3.1058901 1.79274 2.4575439) with tilt (-1.3492459e-08 2.7066042e-06 -3.8062295e-08) triclinic box = (-3.1058901 -1.7931866 -2.4575439) to (3.1058901 1.7931866 2.4575439) with tilt (-1.3492459e-08 2.7066042e-06 -3.8062295e-08) triclinic box = (-3.1058901 -1.7931866 -2.4581561) to (3.1058901 1.7931866 2.4581561) with tilt (-1.3492459e-08 2.7066042e-06 -3.8062295e-08) triclinic box = (-3.1058901 -1.7931866 -2.4581561) to (3.1058901 1.7931866 2.4581561) with tilt (-1.349582e-08 2.7066042e-06 -3.8062295e-08) triclinic box = (-3.1058901 -1.7931866 -2.4581561) to (3.1058901 1.7931866 2.4581561) with tilt (-1.349582e-08 2.7072785e-06 -3.8062295e-08) triclinic box = (-3.1058901 -1.7931866 -2.4581561) to (3.1058901 1.7931866 2.4581561) with tilt (-1.349582e-08 2.7072785e-06 -3.8071777e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107826 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001226671 estimated relative force accuracy = 3.6940831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.16234796 -4.3275077 -13034.13 -13034.135 -20224.767 -0.00041149375 -0.0094972219 0.0020693387 -99.794698 -12863.686 -12863.691 -19960.293 -0.00040611276 -0.0093730292 0.0020422785 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1066636 -1.7931866 -2.4581561) to (3.1066636 1.7931866 2.4581561) with tilt (-1.349582e-08 2.7072785e-06 -3.8071777e-08) triclinic box = (-3.1066636 -1.7936332 -2.4581561) to (3.1066636 1.7936332 2.4581561) with tilt (-1.349582e-08 2.7072785e-06 -3.8071777e-08) triclinic box = (-3.1066636 -1.7936332 -2.4587683) to (3.1066636 1.7936332 2.4587683) with tilt (-1.349582e-08 2.7072785e-06 -3.8071777e-08) triclinic box = (-3.1066636 -1.7936332 -2.4587683) to (3.1066636 1.7936332 2.4587683) with tilt (-1.3499182e-08 2.7072785e-06 -3.8071777e-08) triclinic box = (-3.1066636 -1.7936332 -2.4587683) to (3.1066636 1.7936332 2.4587683) with tilt (-1.3499182e-08 2.7079528e-06 -3.8071777e-08) triclinic box = (-3.1066636 -1.7936332 -2.4587683) to (3.1066636 1.7936332 2.4587683) with tilt (-1.3499182e-08 2.7079528e-06 -3.808126e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077085 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271059 estimated relative force accuracy = 3.6953929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.17343863 -4.3274267 -13856.093 -13856.097 -21449.328 -0.0015613705 -0.023590427 -0.0019421464 -99.792832 -13674.901 -13674.905 -21168.84 -0.0015409529 -0.023281941 -0.0019167495 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1074372 -1.7936332 -2.4587683) to (3.1074372 1.7936332 2.4587683) with tilt (-1.3499182e-08 2.7079528e-06 -3.808126e-08) triclinic box = (-3.1074372 -1.7940799 -2.4587683) to (3.1074372 1.7940799 2.4587683) with tilt (-1.3499182e-08 2.7079528e-06 -3.808126e-08) triclinic box = (-3.1074372 -1.7940799 -2.4593806) to (3.1074372 1.7940799 2.4593806) with tilt (-1.3499182e-08 2.7079528e-06 -3.808126e-08) triclinic box = (-3.1074372 -1.7940799 -2.4593806) to (3.1074372 1.7940799 2.4593806) with tilt (-1.3502543e-08 2.7079528e-06 -3.808126e-08) triclinic box = (-3.1074372 -1.7940799 -2.4593806) to (3.1074372 1.7940799 2.4593806) with tilt (-1.3502543e-08 2.7086271e-06 -3.808126e-08) triclinic box = (-3.1074372 -1.7940799 -2.4593806) to (3.1074372 1.7940799 2.4593806) with tilt (-1.3502543e-08 2.7086271e-06 -3.8090742e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075911 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275415 estimated relative force accuracy = 3.6967048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.1845311 -4.3273389 -14673.958 -14673.982 -22669.157 0.0058241654 -0.0055895838 0.0093059533 -99.790808 -14482.071 -14482.094 -22372.718 0.0057480043 -0.0055164903 0.0091842618 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1082108 -1.7940799 -2.4593806) to (3.1082108 1.7940799 2.4593806) with tilt (-1.3502543e-08 2.7086271e-06 -3.8090742e-08) triclinic box = (-3.1082108 -1.7945265 -2.4593806) to (3.1082108 1.7945265 2.4593806) with tilt (-1.3502543e-08 2.7086271e-06 -3.8090742e-08) triclinic box = (-3.1082108 -1.7945265 -2.4599928) to (3.1082108 1.7945265 2.4599928) with tilt (-1.3502543e-08 2.7086271e-06 -3.8090742e-08) triclinic box = (-3.1082108 -1.7945265 -2.4599928) to (3.1082108 1.7945265 2.4599928) with tilt (-1.3505904e-08 2.7086271e-06 -3.8090742e-08) triclinic box = (-3.1082108 -1.7945265 -2.4599928) to (3.1082108 1.7945265 2.4599928) with tilt (-1.3505904e-08 2.7093014e-06 -3.8090742e-08) triclinic box = (-3.1082108 -1.7945265 -2.4599928) to (3.1082108 1.7945265 2.4599928) with tilt (-1.3505904e-08 2.7093014e-06 -3.8100224e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074736 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279778 estimated relative force accuracy = 3.6980187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.19562241 -4.3272495 -15487.13 -15487.103 -23885.315 0.0068637234 -0.015162026 0.0078143071 -99.788744 -15284.609 -15284.582 -23572.973 0.0067739684 -0.014963757 0.0077121215 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1089843 -1.7945265 -2.4599928) to (3.1089843 1.7945265 2.4599928) with tilt (-1.3505904e-08 2.7093014e-06 -3.8100224e-08) triclinic box = (-3.1089843 -1.7949731 -2.4599928) to (3.1089843 1.7949731 2.4599928) with tilt (-1.3505904e-08 2.7093014e-06 -3.8100224e-08) triclinic box = (-3.1089843 -1.7949731 -2.4606051) to (3.1089843 1.7949731 2.4606051) with tilt (-1.3505904e-08 2.7093014e-06 -3.8100224e-08) triclinic box = (-3.1089843 -1.7949731 -2.4606051) to (3.1089843 1.7949731 2.4606051) with tilt (-1.3509266e-08 2.7093014e-06 -3.8100224e-08) triclinic box = (-3.1089843 -1.7949731 -2.4606051) to (3.1089843 1.7949731 2.4606051) with tilt (-1.3509266e-08 2.7099757e-06 -3.8100224e-08) triclinic box = (-3.1089843 -1.7949731 -2.4606051) to (3.1089843 1.7949731 2.4606051) with tilt (-1.3509266e-08 2.7099757e-06 -3.8109707e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073562 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284148 estimated relative force accuracy = 3.6993347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.20671283 -4.3271527 -16295.985 -16295.942 -25098.079 0.0088121389 -0.017064101 0.0043241053 -99.786512 -16082.886 -16082.844 -24769.878 0.0086969049 -0.016840959 0.0042675601 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1097579 -1.7949731 -2.4606051) to (3.1097579 1.7949731 2.4606051) with tilt (-1.3509266e-08 2.7099757e-06 -3.8109707e-08) triclinic box = (-3.1097579 -1.7954197 -2.4606051) to (3.1097579 1.7954197 2.4606051) with tilt (-1.3509266e-08 2.7099757e-06 -3.8109707e-08) triclinic box = (-3.1097579 -1.7954197 -2.4612173) to (3.1097579 1.7954197 2.4612173) with tilt (-1.3509266e-08 2.7099757e-06 -3.8109707e-08) triclinic box = (-3.1097579 -1.7954197 -2.4612173) to (3.1097579 1.7954197 2.4612173) with tilt (-1.3512627e-08 2.7099757e-06 -3.8109707e-08) triclinic box = (-3.1097579 -1.7954197 -2.4612173) to (3.1097579 1.7954197 2.4612173) with tilt (-1.3512627e-08 2.71065e-06 -3.8109707e-08) triclinic box = (-3.1097579 -1.7954197 -2.4612173) to (3.1097579 1.7954197 2.4612173) with tilt (-1.3512627e-08 2.71065e-06 -3.8119189e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31072388 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012288525 estimated relative force accuracy = 3.7006528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 797 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0.21780239 -4.3270521 -17101.253 -17101.281 -26306.719 0.0095568433 -0.014204769 0.014129888 -99.784192 -16877.624 -16877.652 -25962.714 0.009431871 -0.014019017 0.013945115 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 436.63220807858687067 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-3.0935129 -1.7954197 -2.4612173) to (3.0935129 1.7954197 2.4612173) with tilt (-1.3512627e-08 2.71065e-06 -3.8119189e-08) triclinic box = (-3.0935129 -1.7860407 -2.4612173) to (3.0935129 1.7860407 2.4612173) with tilt (-1.3512627e-08 2.71065e-06 -3.8119189e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3512627e-08 2.71065e-06 -3.8119189e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.71065e-06 -3.8119189e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.6964898e-06 -3.8119189e-08) triclinic box = (-3.0935129 -1.7860407 -2.4483602) to (3.0935129 1.7860407 2.4483602) with tilt (-1.3442039e-08 2.6964898e-06 -3.7920059e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097075 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198063 estimated relative force accuracy = 3.6734105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 797 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 797 0 -4.3281361 710.13748 710.16215 -93.046871 0.002502561 -0.037463738 -0.001482677 -99.809191 700.8512 700.87554 -91.830122 0.0024698356 -0.036973834 -0.0014632885 801 0 -4.328139 165.32807 165.36938 -165.4085 0.0020181163 -0.0098433811 0.0043457668 -99.809257 163.16612 163.20689 -163.24549 0.001991726 -0.0097146619 0.0042889384 Loop time of 0.01294 on 1 procs for 4 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8091908630202 -99.8092565677887 -99.8092565677887 Force two-norm initial, final = 1.5713815 0.44834634 Force max component initial, final = 1.1061789 0.26136061 Final line search alpha, max atom move = 3.7364563e-07 9.765625e-08 Iterations, force evaluations = 4 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027835 | 0.0027835 | 0.0027835 | 0.0 | 21.51 Bond | 8.488e-06 | 8.488e-06 | 8.488e-06 | 0.0 | 0.07 Kspace | 0.0034406 | 0.0034406 | 0.0034406 | 0.0 | 26.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031449 | 0.00031449 | 0.00031449 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.518e-06 | 3.518e-06 | 3.518e-06 | 0.0 | 0.03 Other | | 0.006389 | | | 49.38 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31096525 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012199958 estimated relative force accuracy = 3.6739811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 801 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 801 0.018210378 -4.328139 165.32894 165.37024 -167.71698 0.0020182252 -0.0099437856 0.0043285315 -99.809257 163.16698 163.20774 -165.52379 0.0019918334 -0.0098137534 0.0042719284 819 0.0042667038 -4.3281416 -54.315856 -54.297928 -1183.3694 0.0030208994 -0.032109382 0.0067911959 -99.809318 -53.605582 -53.587888 -1167.8948 0.0029813959 -0.031689497 0.0067023893 Loop time of 0.00466237 on 1 procs for 18 steps with 10 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 = -99.8092565608115 -99.8093174381337 -99.8093176828498 Force two-norm initial, final = 0.90352267 0.22378956 Force max component initial, final = 0.4199413 0.098392529 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 40.18 Bond | 5.682e-06 | 5.682e-06 | 5.682e-06 | 0.0 | 0.12 Kspace | 0.002507 | 0.002507 | 0.002507 | 0.0 | 53.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022305 | 0.00022305 | 0.00022305 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.337e-05 | | | 1.14 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 27 =========================== Changing box ... triclinic box = (-3.0787376 -1.7864424 -2.4481482) to (3.0787376 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0787376 -1.7775102 -2.4481482) to (3.0787376 1.7775102 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0787376 -1.7775102 -2.4359074) to (3.0787376 1.7775102 2.4359074) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0787376 -1.7775102 -2.4359074) to (3.0787376 1.7775102 2.4359074) with tilt (-8.3467593e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0787376 -1.7775102 -2.4359074) to (3.0787376 1.7775102 2.4359074) with tilt (-8.3467593e-09 2.6247847e-06 -3.5265942e-08) triclinic box = (-3.0787376 -1.7775102 -2.4359074) to (3.0787376 1.7775102 2.4359074) with tilt (-8.3467593e-09 2.6247847e-06 -3.5089612e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31120094 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012116601 estimated relative force accuracy = 3.6488784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.22642308 -4.3271209 18733.902 18733.894 25452.204 0.0042511869 -0.038487378 0.0023523544 -99.785779 18488.924 18488.916 25119.372 0.0041955952 -0.037984089 0.0023215932 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 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 | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795112 -1.7775102 -2.4359074) to (3.0795112 1.7775102 2.4359074) with tilt (-8.3467593e-09 2.6247847e-06 -3.5089612e-08) triclinic box = (-3.0795112 -1.7779568 -2.4359074) to (3.0795112 1.7779568 2.4359074) with tilt (-8.3467593e-09 2.6247847e-06 -3.5089612e-08) triclinic box = (-3.0795112 -1.7779568 -2.4365195) to (3.0795112 1.7779568 2.4365195) with tilt (-8.3467593e-09 2.6247847e-06 -3.5089612e-08) triclinic box = (-3.0795112 -1.7779568 -2.4365195) to (3.0795112 1.7779568 2.4365195) with tilt (-8.3488565e-09 2.6247847e-06 -3.5089612e-08) triclinic box = (-3.0795112 -1.7779568 -2.4365195) to (3.0795112 1.7779568 2.4365195) with tilt (-8.3488565e-09 2.6254442e-06 -3.5089612e-08) triclinic box = (-3.0795112 -1.7779568 -2.4365195) to (3.0795112 1.7779568 2.4365195) with tilt (-8.3488565e-09 2.6254442e-06 -3.5098429e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118915 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012120702 estimated relative force accuracy = 3.6501135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.2153092 -4.3272238 17747.891 17747.887 24078.14 0.0027830245 -0.049725689 -0.00014434725 -99.788151 17515.806 17515.802 23763.276 0.0027466317 -0.049075439 -0.00014245966 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0802847 -1.7779568 -2.4365195) to (3.0802847 1.7779568 2.4365195) with tilt (-8.3488565e-09 2.6254442e-06 -3.5098429e-08) triclinic box = (-3.0802847 -1.7784034 -2.4365195) to (3.0802847 1.7784034 2.4365195) with tilt (-8.3488565e-09 2.6254442e-06 -3.5098429e-08) triclinic box = (-3.0802847 -1.7784034 -2.4371315) to (3.0802847 1.7784034 2.4371315) with tilt (-8.3488565e-09 2.6254442e-06 -3.5098429e-08) triclinic box = (-3.0802847 -1.7784034 -2.4371315) to (3.0802847 1.7784034 2.4371315) with tilt (-8.3509537e-09 2.6254442e-06 -3.5098429e-08) triclinic box = (-3.0802847 -1.7784034 -2.4371315) to (3.0802847 1.7784034 2.4371315) with tilt (-8.3509537e-09 2.6261037e-06 -3.5098429e-08) triclinic box = (-3.0802847 -1.7784034 -2.4371315) to (3.0802847 1.7784034 2.4371315) with tilt (-8.3509537e-09 2.6261037e-06 -3.5107245e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117735 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012124811 estimated relative force accuracy = 3.6513508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.20419711 -4.3273211 16767.086 16767.078 22708.841 -0.0010212924 -0.018278512 0.0017022308 -99.790397 16547.827 16547.82 22411.883 -0.0010079373 -0.018039488 0.0016799712 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810583 -1.7784034 -2.4371315) to (3.0810583 1.7784034 2.4371315) with tilt (-8.3509537e-09 2.6261037e-06 -3.5107245e-08) triclinic box = (-3.0810583 -1.77885 -2.4371315) to (3.0810583 1.77885 2.4371315) with tilt (-8.3509537e-09 2.6261037e-06 -3.5107245e-08) triclinic box = (-3.0810583 -1.77885 -2.4377435) to (3.0810583 1.77885 2.4377435) with tilt (-8.3509537e-09 2.6261037e-06 -3.5107245e-08) triclinic box = (-3.0810583 -1.77885 -2.4377435) to (3.0810583 1.77885 2.4377435) with tilt (-8.3530509e-09 2.6261037e-06 -3.5107245e-08) triclinic box = (-3.0810583 -1.77885 -2.4377435) to (3.0810583 1.77885 2.4377435) with tilt (-8.3530509e-09 2.6267632e-06 -3.5107245e-08) triclinic box = (-3.0810583 -1.77885 -2.4377435) to (3.0810583 1.77885 2.4377435) with tilt (-8.3530509e-09 2.6267632e-06 -3.5116062e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116555 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012128926 estimated relative force accuracy = 3.6525902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.19308313 -4.3274131 15791.143 15791.117 21343.764 0.0069906102 -0.0053841867 -0.011202566 -99.792518 15584.647 15584.62 21064.657 0.0068991959 -0.0053137791 -0.011056073 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818318 -1.77885 -2.4377435) to (3.0818318 1.77885 2.4377435) with tilt (-8.3530509e-09 2.6267632e-06 -3.5116062e-08) triclinic box = (-3.0818318 -1.7792966 -2.4377435) to (3.0818318 1.7792966 2.4377435) with tilt (-8.3530509e-09 2.6267632e-06 -3.5116062e-08) triclinic box = (-3.0818318 -1.7792966 -2.4383556) to (3.0818318 1.7792966 2.4383556) with tilt (-8.3530509e-09 2.6267632e-06 -3.5116062e-08) triclinic box = (-3.0818318 -1.7792966 -2.4383556) to (3.0818318 1.7792966 2.4383556) with tilt (-8.355148e-09 2.6267632e-06 -3.5116062e-08) triclinic box = (-3.0818318 -1.7792966 -2.4383556) to (3.0818318 1.7792966 2.4383556) with tilt (-8.355148e-09 2.6274227e-06 -3.5116062e-08) triclinic box = (-3.0818318 -1.7792966 -2.4383556) to (3.0818318 1.7792966 2.4383556) with tilt (-8.355148e-09 2.6274227e-06 -3.5124878e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115376 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012133049 estimated relative force accuracy = 3.6538316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.18197343 -4.3274968 14820.312 14820.291 19983.328 0.0016050317 -0.031132982 0.0074626708 -99.794447 14626.511 14626.49 19722.011 0.0015840431 -0.030725865 0.0073650834 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826054 -1.7792966 -2.4383556) to (3.0826054 1.7792966 2.4383556) with tilt (-8.355148e-09 2.6274227e-06 -3.5124878e-08) triclinic box = (-3.0826054 -1.7797432 -2.4383556) to (3.0826054 1.7797432 2.4383556) with tilt (-8.355148e-09 2.6274227e-06 -3.5124878e-08) triclinic box = (-3.0826054 -1.7797432 -2.4389676) to (3.0826054 1.7797432 2.4389676) with tilt (-8.355148e-09 2.6274227e-06 -3.5124878e-08) triclinic box = (-3.0826054 -1.7797432 -2.4389676) to (3.0826054 1.7797432 2.4389676) with tilt (-8.3572452e-09 2.6274227e-06 -3.5124878e-08) triclinic box = (-3.0826054 -1.7797432 -2.4389676) to (3.0826054 1.7797432 2.4389676) with tilt (-8.3572452e-09 2.6280822e-06 -3.5124878e-08) triclinic box = (-3.0826054 -1.7797432 -2.4389676) to (3.0826054 1.7797432 2.4389676) with tilt (-8.3572452e-09 2.6280822e-06 -3.5133695e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114196 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012137178 estimated relative force accuracy = 3.6550752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.17086155 -4.3275787 13854.388 13854.343 18627.876 -0.0088656916 -0.034788064 -0.0024196095 -99.796336 13673.217 13673.174 18384.284 -0.0087497573 -0.03433315 -0.0023879689 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0833789 -1.7797432 -2.4389676) to (3.0833789 1.7797432 2.4389676) with tilt (-8.3572452e-09 2.6280822e-06 -3.5133695e-08) triclinic box = (-3.0833789 -1.7801898 -2.4389676) to (3.0833789 1.7801898 2.4389676) with tilt (-8.3572452e-09 2.6280822e-06 -3.5133695e-08) triclinic box = (-3.0833789 -1.7801898 -2.4395796) to (3.0833789 1.7801898 2.4395796) with tilt (-8.3572452e-09 2.6280822e-06 -3.5133695e-08) triclinic box = (-3.0833789 -1.7801898 -2.4395796) to (3.0833789 1.7801898 2.4395796) with tilt (-8.3593424e-09 2.6280822e-06 -3.5133695e-08) triclinic box = (-3.0833789 -1.7801898 -2.4395796) to (3.0833789 1.7801898 2.4395796) with tilt (-8.3593424e-09 2.6287417e-06 -3.5133695e-08) triclinic box = (-3.0833789 -1.7801898 -2.4395796) to (3.0833789 1.7801898 2.4395796) with tilt (-8.3593424e-09 2.6287417e-06 -3.5142511e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113017 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012141315 estimated relative force accuracy = 3.6563209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.15975091 -4.3276546 12893.329 12893.327 17276.139 0.0010426759 -0.037891745 0.00099009315 -99.798087 12724.726 12724.725 17050.223 0.0010290411 -0.037396245 0.00097714597 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841525 -1.7801898 -2.4395796) to (3.0841525 1.7801898 2.4395796) with tilt (-8.3593424e-09 2.6287417e-06 -3.5142511e-08) triclinic box = (-3.0841525 -1.7806364 -2.4395796) to (3.0841525 1.7806364 2.4395796) with tilt (-8.3593424e-09 2.6287417e-06 -3.5142511e-08) triclinic box = (-3.0841525 -1.7806364 -2.4401917) to (3.0841525 1.7806364 2.4401917) with tilt (-8.3593424e-09 2.6287417e-06 -3.5142511e-08) triclinic box = (-3.0841525 -1.7806364 -2.4401917) to (3.0841525 1.7806364 2.4401917) with tilt (-8.3614396e-09 2.6287417e-06 -3.5142511e-08) triclinic box = (-3.0841525 -1.7806364 -2.4401917) to (3.0841525 1.7806364 2.4401917) with tilt (-8.3614396e-09 2.6294012e-06 -3.5142511e-08) triclinic box = (-3.0841525 -1.7806364 -2.4401917) to (3.0841525 1.7806364 2.4401917) with tilt (-8.3614396e-09 2.6294012e-06 -3.5151328e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111838 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012145458 estimated relative force accuracy = 3.6575687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.14864178 -4.3277212 11937.568 11937.581 15929.073 -0.0043224043 -0.030284354 0.002201935 -99.799622 11781.464 11781.477 15720.773 -0.0042658813 -0.029888333 0.0021731409 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.084926 -1.7806364 -2.4401917) to (3.084926 1.7806364 2.4401917) with tilt (-8.3614396e-09 2.6294012e-06 -3.5151328e-08) triclinic box = (-3.084926 -1.781083 -2.4401917) to (3.084926 1.781083 2.4401917) with tilt (-8.3614396e-09 2.6294012e-06 -3.5151328e-08) triclinic box = (-3.084926 -1.781083 -2.4408037) to (3.084926 1.781083 2.4408037) with tilt (-8.3614396e-09 2.6294012e-06 -3.5151328e-08) triclinic box = (-3.084926 -1.781083 -2.4408037) to (3.084926 1.781083 2.4408037) with tilt (-8.3635367e-09 2.6294012e-06 -3.5151328e-08) triclinic box = (-3.084926 -1.781083 -2.4408037) to (3.084926 1.781083 2.4408037) with tilt (-8.3635367e-09 2.6300606e-06 -3.5151328e-08) triclinic box = (-3.084926 -1.781083 -2.4408037) to (3.084926 1.781083 2.4408037) with tilt (-8.3635367e-09 2.6300606e-06 -3.5160144e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111066 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012149609 estimated relative force accuracy = 3.6588186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.1375319 -4.3277882 10985.954 10985.924 14587.077 0.0011981198 -0.028815409 0.004121441 -99.801167 10842.294 10842.264 14396.326 0.0011824523 -0.028438597 0.004067546 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 atoms 475.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0856996 -1.781083 -2.4408037) to (3.0856996 1.781083 2.4408037) with tilt (-8.3635367e-09 2.6300606e-06 -3.5160144e-08) triclinic box = (-3.0856996 -1.7815296 -2.4408037) to (3.0856996 1.7815296 2.4408037) with tilt (-8.3635367e-09 2.6300606e-06 -3.5160144e-08) triclinic box = (-3.0856996 -1.7815296 -2.4414158) to (3.0856996 1.7815296 2.4414158) with tilt (-8.3635367e-09 2.6300606e-06 -3.5160144e-08) triclinic box = (-3.0856996 -1.7815296 -2.4414158) to (3.0856996 1.7815296 2.4414158) with tilt (-8.3656339e-09 2.6300606e-06 -3.5160144e-08) triclinic box = (-3.0856996 -1.7815296 -2.4414158) to (3.0856996 1.7815296 2.4414158) with tilt (-8.3656339e-09 2.6307201e-06 -3.5160144e-08) triclinic box = (-3.0856996 -1.7815296 -2.4414158) to (3.0856996 1.7815296 2.4414158) with tilt (-8.3656339e-09 2.6307201e-06 -3.5168961e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109481 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012153766 estimated relative force accuracy = 3.6600706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.12642315 -4.3278464 10039.858 10039.83 13248.655 0.0036455841 -0.0067420441 0.0019138177 -99.802509 9908.5694 9908.5421 13075.406 0.0035979118 -0.0066538801 0.0018887912 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0864731 -1.7815296 -2.4414158) to (3.0864731 1.7815296 2.4414158) with tilt (-8.3656339e-09 2.6307201e-06 -3.5168961e-08) triclinic box = (-3.0864731 -1.7819763 -2.4414158) to (3.0864731 1.7819763 2.4414158) with tilt (-8.3656339e-09 2.6307201e-06 -3.5168961e-08) triclinic box = (-3.0864731 -1.7819763 -2.4420278) to (3.0864731 1.7819763 2.4420278) with tilt (-8.3656339e-09 2.6307201e-06 -3.5168961e-08) triclinic box = (-3.0864731 -1.7819763 -2.4420278) to (3.0864731 1.7819763 2.4420278) with tilt (-8.3677311e-09 2.6307201e-06 -3.5168961e-08) triclinic box = (-3.0864731 -1.7819763 -2.4420278) to (3.0864731 1.7819763 2.4420278) with tilt (-8.3677311e-09 2.6313796e-06 -3.5168961e-08) triclinic box = (-3.0864731 -1.7819763 -2.4420278) to (3.0864731 1.7819763 2.4420278) with tilt (-8.3677311e-09 2.6313796e-06 -3.5177777e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108302 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012157931 estimated relative force accuracy = 3.6613247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.11531443 -4.3278998 9098.2932 9098.3107 11914.873 0.0012416731 -0.028385372 0.0018194139 -99.80374 8979.3173 8979.3345 11759.066 0.0012254361 -0.028014184 0.0017956219 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0872467 -1.7819763 -2.4420278) to (3.0872467 1.7819763 2.4420278) with tilt (-8.3677311e-09 2.6313796e-06 -3.5177777e-08) triclinic box = (-3.0872467 -1.7824229 -2.4420278) to (3.0872467 1.7824229 2.4420278) with tilt (-8.3677311e-09 2.6313796e-06 -3.5177777e-08) triclinic box = (-3.0872467 -1.7824229 -2.4426398) to (3.0872467 1.7824229 2.4426398) with tilt (-8.3677311e-09 2.6313796e-06 -3.5177777e-08) triclinic box = (-3.0872467 -1.7824229 -2.4426398) to (3.0872467 1.7824229 2.4426398) with tilt (-8.3698283e-09 2.6313796e-06 -3.5177777e-08) triclinic box = (-3.0872467 -1.7824229 -2.4426398) to (3.0872467 1.7824229 2.4426398) with tilt (-8.3698283e-09 2.6320391e-06 -3.5177777e-08) triclinic box = (-3.0872467 -1.7824229 -2.4426398) to (3.0872467 1.7824229 2.4426398) with tilt (-8.3698283e-09 2.6320391e-06 -3.5186594e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107124 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012162102 estimated relative force accuracy = 3.6625809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.10420774 -4.3279478 8161.5879 8161.6004 10585.929 0.0071423583 -0.011212949 0.0033734441 -99.804848 8054.861 8054.8733 10447.5 0.0070489596 -0.011066321 0.0033293305 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880202 -1.7824229 -2.4426398) to (3.0880202 1.7824229 2.4426398) with tilt (-8.3698283e-09 2.6320391e-06 -3.5186594e-08) triclinic box = (-3.0880202 -1.7828695 -2.4426398) to (3.0880202 1.7828695 2.4426398) with tilt (-8.3698283e-09 2.6320391e-06 -3.5186594e-08) triclinic box = (-3.0880202 -1.7828695 -2.4432519) to (3.0880202 1.7828695 2.4432519) with tilt (-8.3698283e-09 2.6320391e-06 -3.5186594e-08) triclinic box = (-3.0880202 -1.7828695 -2.4432519) to (3.0880202 1.7828695 2.4432519) with tilt (-8.3719254e-09 2.6320391e-06 -3.5186594e-08) triclinic box = (-3.0880202 -1.7828695 -2.4432519) to (3.0880202 1.7828695 2.4432519) with tilt (-8.3719254e-09 2.6326986e-06 -3.5186594e-08) triclinic box = (-3.0880202 -1.7828695 -2.4432519) to (3.0880202 1.7828695 2.4432519) with tilt (-8.3719254e-09 2.6326986e-06 -3.519541e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105946 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001216628 estimated relative force accuracy = 3.6638392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.093100903 -4.3279899 7229.9562 7229.9185 9260.9856 0.011403102 -0.024124761 -0.0063053521 -99.80582 7135.412 7135.3748 9139.8821 0.011253987 -0.023809288 -0.0062228987 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0887938 -1.7828695 -2.4432519) to (3.0887938 1.7828695 2.4432519) with tilt (-8.3719254e-09 2.6326986e-06 -3.519541e-08) triclinic box = (-3.0887938 -1.7833161 -2.4432519) to (3.0887938 1.7833161 2.4432519) with tilt (-8.3719254e-09 2.6326986e-06 -3.519541e-08) triclinic box = (-3.0887938 -1.7833161 -2.4438639) to (3.0887938 1.7833161 2.4438639) with tilt (-8.3719254e-09 2.6326986e-06 -3.519541e-08) triclinic box = (-3.0887938 -1.7833161 -2.4438639) to (3.0887938 1.7833161 2.4438639) with tilt (-8.3740226e-09 2.6326986e-06 -3.519541e-08) triclinic box = (-3.0887938 -1.7833161 -2.4438639) to (3.0887938 1.7833161 2.4438639) with tilt (-8.3740226e-09 2.6333581e-06 -3.519541e-08) triclinic box = (-3.0887938 -1.7833161 -2.4438639) to (3.0887938 1.7833161 2.4438639) with tilt (-8.3740226e-09 2.6333581e-06 -3.5204227e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104768 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012170466 estimated relative force accuracy = 3.6650996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.081994454 -4.3280283 6302.9079 6302.9087 7940.2108 -0.0071251993 -0.02770959 -0.011978201 -99.806705 6220.4865 6220.4873 7836.3788 -0.0070320249 -0.027347239 -0.011821565 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0895673 -1.7833161 -2.4438639) to (3.0895673 1.7833161 2.4438639) with tilt (-8.3740226e-09 2.6333581e-06 -3.5204227e-08) triclinic box = (-3.0895673 -1.7837627 -2.4438639) to (3.0895673 1.7837627 2.4438639) with tilt (-8.3740226e-09 2.6333581e-06 -3.5204227e-08) triclinic box = (-3.0895673 -1.7837627 -2.4444759) to (3.0895673 1.7837627 2.4444759) with tilt (-8.3740226e-09 2.6333581e-06 -3.5204227e-08) triclinic box = (-3.0895673 -1.7837627 -2.4444759) to (3.0895673 1.7837627 2.4444759) with tilt (-8.3761198e-09 2.6333581e-06 -3.5204227e-08) triclinic box = (-3.0895673 -1.7837627 -2.4444759) to (3.0895673 1.7837627 2.4444759) with tilt (-8.3761198e-09 2.6340176e-06 -3.5204227e-08) triclinic box = (-3.0895673 -1.7837627 -2.4444759) to (3.0895673 1.7837627 2.4444759) with tilt (-8.3761198e-09 2.6340176e-06 -3.5213043e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110359 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012174658 estimated relative force accuracy = 3.6663621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.070888658 -4.3280593 5380.5397 5380.5039 6623.9866 0.0029840831 -0.010240033 0.0031928294 -99.807418 5310.1798 5310.1445 6537.3665 0.002945061 -0.010106127 0.0031510777 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0903409 -1.7837627 -2.4444759) to (3.0903409 1.7837627 2.4444759) with tilt (-8.3761198e-09 2.6340176e-06 -3.5213043e-08) triclinic box = (-3.0903409 -1.7842093 -2.4444759) to (3.0903409 1.7842093 2.4444759) with tilt (-8.3761198e-09 2.6340176e-06 -3.5213043e-08) triclinic box = (-3.0903409 -1.7842093 -2.445088) to (3.0903409 1.7842093 2.445088) with tilt (-8.3761198e-09 2.6340176e-06 -3.5213043e-08) triclinic box = (-3.0903409 -1.7842093 -2.445088) to (3.0903409 1.7842093 2.445088) with tilt (-8.378217e-09 2.6340176e-06 -3.5213043e-08) triclinic box = (-3.0903409 -1.7842093 -2.445088) to (3.0903409 1.7842093 2.445088) with tilt (-8.378217e-09 2.6346771e-06 -3.5213043e-08) triclinic box = (-3.0903409 -1.7842093 -2.445088) to (3.0903409 1.7842093 2.445088) with tilt (-8.378217e-09 2.6346771e-06 -3.522186e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102412 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012178857 estimated relative force accuracy = 3.6676267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.05978387 -4.3280856 4463.0339 4463.0311 5312.3921 0.0020898768 -0.0089764878 0.010977369 -99.808026 4404.672 4404.6693 5242.9234 0.002062548 -0.0088591047 0.010833821 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911144 -1.7842093 -2.445088) to (3.0911144 1.7842093 2.445088) with tilt (-8.378217e-09 2.6346771e-06 -3.522186e-08) triclinic box = (-3.0911144 -1.7846559 -2.445088) to (3.0911144 1.7846559 2.445088) with tilt (-8.378217e-09 2.6346771e-06 -3.522186e-08) triclinic box = (-3.0911144 -1.7846559 -2.4457) to (3.0911144 1.7846559 2.4457) with tilt (-8.378217e-09 2.6346771e-06 -3.522186e-08) triclinic box = (-3.0911144 -1.7846559 -2.4457) to (3.0911144 1.7846559 2.4457) with tilt (-8.3803141e-09 2.6346771e-06 -3.522186e-08) triclinic box = (-3.0911144 -1.7846559 -2.4457) to (3.0911144 1.7846559 2.4457) with tilt (-8.3803141e-09 2.6353366e-06 -3.522186e-08) triclinic box = (-3.0911144 -1.7846559 -2.4457) to (3.0911144 1.7846559 2.4457) with tilt (-8.3803141e-09 2.6353366e-06 -3.5230676e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101234 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012183064 estimated relative force accuracy = 3.6688934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.048679225 -4.3281069 3550.5159 3550.4691 4004.7427 0.003803512 -0.035177917 0.0086117586 -99.808517 3504.0867 3504.0406 3952.3738 0.0037537745 -0.034717905 0.008499145 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.091888 -1.7846559 -2.4457) to (3.091888 1.7846559 2.4457) with tilt (-8.3803141e-09 2.6353366e-06 -3.5230676e-08) triclinic box = (-3.091888 -1.7851025 -2.4457) to (3.091888 1.7851025 2.4457) with tilt (-8.3803141e-09 2.6353366e-06 -3.5230676e-08) triclinic box = (-3.091888 -1.7851025 -2.4463121) to (3.091888 1.7851025 2.4463121) with tilt (-8.3803141e-09 2.6353366e-06 -3.5230676e-08) triclinic box = (-3.091888 -1.7851025 -2.4463121) to (3.091888 1.7851025 2.4463121) with tilt (-8.3824113e-09 2.6353366e-06 -3.5230676e-08) triclinic box = (-3.091888 -1.7851025 -2.4463121) to (3.091888 1.7851025 2.4463121) with tilt (-8.3824113e-09 2.6359961e-06 -3.5230676e-08) triclinic box = (-3.091888 -1.7851025 -2.4463121) to (3.091888 1.7851025 2.4463121) with tilt (-8.3824113e-09 2.6359961e-06 -3.5239493e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100057 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012187277 estimated relative force accuracy = 3.6701622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.037573979 -4.3281242 2642.1152 2642.0668 2700.8098 0.010798659 -0.020738207 0.0010114717 -99.808915 2607.565 2607.5172 2665.4921 0.010657448 -0.020467019 0.00099824492 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926615 -1.7851025 -2.4463121) to (3.0926615 1.7851025 2.4463121) with tilt (-8.3824113e-09 2.6359961e-06 -3.5239493e-08) triclinic box = (-3.0926615 -1.7855491 -2.4463121) to (3.0926615 1.7855491 2.4463121) with tilt (-8.3824113e-09 2.6359961e-06 -3.5239493e-08) triclinic box = (-3.0926615 -1.7855491 -2.4469241) to (3.0926615 1.7855491 2.4469241) with tilt (-8.3824113e-09 2.6359961e-06 -3.5239493e-08) triclinic box = (-3.0926615 -1.7855491 -2.4469241) to (3.0926615 1.7855491 2.4469241) with tilt (-8.3845085e-09 2.6359961e-06 -3.5239493e-08) triclinic box = (-3.0926615 -1.7855491 -2.4469241) to (3.0926615 1.7855491 2.4469241) with tilt (-8.3845085e-09 2.6366556e-06 -3.5239493e-08) triclinic box = (-3.0926615 -1.7855491 -2.4469241) to (3.0926615 1.7855491 2.4469241) with tilt (-8.3845085e-09 2.6366556e-06 -3.5248309e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109888 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012191497 estimated relative force accuracy = 3.6714331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.026472262 -4.3281333 1738.694 1738.7064 1402.6157 0.0064572052 -0.0041206707 -0.00057871623 -99.809127 1715.9576 1715.9698 1384.274 0.0063727661 -0.0040667857 -0.00057114851 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934351 -1.7855491 -2.4469241) to (3.0934351 1.7855491 2.4469241) with tilt (-8.3845085e-09 2.6366556e-06 -3.5248309e-08) triclinic box = (-3.0934351 -1.7859958 -2.4469241) to (3.0934351 1.7859958 2.4469241) with tilt (-8.3845085e-09 2.6366556e-06 -3.5248309e-08) triclinic box = (-3.0934351 -1.7859958 -2.4475361) to (3.0934351 1.7859958 2.4475361) with tilt (-8.3845085e-09 2.6366556e-06 -3.5248309e-08) triclinic box = (-3.0934351 -1.7859958 -2.4475361) to (3.0934351 1.7859958 2.4475361) with tilt (-8.3866057e-09 2.6366556e-06 -3.5248309e-08) triclinic box = (-3.0934351 -1.7859958 -2.4475361) to (3.0934351 1.7859958 2.4475361) with tilt (-8.3866057e-09 2.6373151e-06 -3.5248309e-08) triclinic box = (-3.0934351 -1.7859958 -2.4475361) to (3.0934351 1.7859958 2.4475361) with tilt (-8.3866057e-09 2.6373151e-06 -3.5257126e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097702 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012195724 estimated relative force accuracy = 3.672706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.01536921 -4.3281396 840.23938 840.18069 107.52623 0.0019682936 -0.012547712 0.003538428 -99.80927 829.25179 829.19387 106.12014 0.0019425548 -0.012383629 0.0034921569 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942087 -1.7859958 -2.4475361) to (3.0942087 1.7859958 2.4475361) with tilt (-8.3866057e-09 2.6373151e-06 -3.5257126e-08) triclinic box = (-3.0942087 -1.7864424 -2.4475361) to (3.0942087 1.7864424 2.4475361) with tilt (-8.3866057e-09 2.6373151e-06 -3.5257126e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3866057e-09 2.6373151e-06 -3.5257126e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6373151e-06 -3.5257126e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5257126e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096525 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012199958 estimated relative force accuracy = 3.6739811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.0042667038 -4.3281416 -54.315856 -54.297928 -1183.3694 0.0030208981 -0.032109384 0.006791194 -99.809318 -53.605582 -53.587888 -1167.8948 0.0029813946 -0.031689498 0.0067023874 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0949822 -1.7864424 -2.4481482) to (3.0949822 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0949822 -1.786889 -2.4481482) to (3.0949822 1.786889 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0949822 -1.786889 -2.4487602) to (3.0949822 1.786889 2.4487602) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0949822 -1.786889 -2.4487602) to (3.0949822 1.786889 2.4487602) with tilt (-8.3908e-09 2.6379746e-06 -3.5265942e-08) triclinic box = (-3.0949822 -1.786889 -2.4487602) to (3.0949822 1.786889 2.4487602) with tilt (-8.3908e-09 2.6386341e-06 -3.5265942e-08) triclinic box = (-3.0949822 -1.786889 -2.4487602) to (3.0949822 1.786889 2.4487602) with tilt (-8.3908e-09 2.6386341e-06 -3.5274759e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095349 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012204199 estimated relative force accuracy = 3.6752583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.006835187 -4.3281339 -943.49863 -943.49279 -2469.354 0.0047692464 0.0015906452 0.0023498499 -99.809141 -931.16075 -931.15499 -2437.0629 0.0047068802 0.0015698447 0.0023191215 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957558 -1.786889 -2.4487602) to (3.0957558 1.786889 2.4487602) with tilt (-8.3908e-09 2.6386341e-06 -3.5274759e-08) triclinic box = (-3.0957558 -1.7873356 -2.4487602) to (3.0957558 1.7873356 2.4487602) with tilt (-8.3908e-09 2.6386341e-06 -3.5274759e-08) triclinic box = (-3.0957558 -1.7873356 -2.4493722) to (3.0957558 1.7873356 2.4493722) with tilt (-8.3908e-09 2.6386341e-06 -3.5274759e-08) triclinic box = (-3.0957558 -1.7873356 -2.4493722) to (3.0957558 1.7873356 2.4493722) with tilt (-8.3928972e-09 2.6386341e-06 -3.5274759e-08) triclinic box = (-3.0957558 -1.7873356 -2.4493722) to (3.0957558 1.7873356 2.4493722) with tilt (-8.3928972e-09 2.6392936e-06 -3.5274759e-08) triclinic box = (-3.0957558 -1.7873356 -2.4493722) to (3.0957558 1.7873356 2.4493722) with tilt (-8.3928972e-09 2.6392936e-06 -3.5283575e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094172 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012208447 estimated relative force accuracy = 3.6765375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.017935898 -4.3281258 -1828.4834 -1828.4703 -3751.5613 0.001932595 -0.028727327 -0.0045783246 -99.808952 -1804.5728 -1804.5599 -3702.5031 0.001907323 -0.028351667 -0.0045184551 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965293 -1.7873356 -2.4493722) to (3.0965293 1.7873356 2.4493722) with tilt (-8.3928972e-09 2.6392936e-06 -3.5283575e-08) triclinic box = (-3.0965293 -1.7877822 -2.4493722) to (3.0965293 1.7877822 2.4493722) with tilt (-8.3928972e-09 2.6392936e-06 -3.5283575e-08) triclinic box = (-3.0965293 -1.7877822 -2.4499843) to (3.0965293 1.7877822 2.4499843) with tilt (-8.3928972e-09 2.6392936e-06 -3.5283575e-08) triclinic box = (-3.0965293 -1.7877822 -2.4499843) to (3.0965293 1.7877822 2.4499843) with tilt (-8.3949944e-09 2.6392936e-06 -3.5283575e-08) triclinic box = (-3.0965293 -1.7877822 -2.4499843) to (3.0965293 1.7877822 2.4499843) with tilt (-8.3949944e-09 2.6399531e-06 -3.5283575e-08) triclinic box = (-3.0965293 -1.7877822 -2.4499843) to (3.0965293 1.7877822 2.4499843) with tilt (-8.3949944e-09 2.6399531e-06 -3.5292392e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092995 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012212702 estimated relative force accuracy = 3.6778189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.029036348 -4.3281088 -2708.757 -2708.75 -5029.7214 -5.6603228e-05 -0.012973334 0.0085746113 -99.808562 -2673.3353 -2673.3284 -4963.9491 -5.5863042e-05 -0.012803686 0.0084624834 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973029 -1.7877822 -2.4499843) to (3.0973029 1.7877822 2.4499843) with tilt (-8.3949944e-09 2.6399531e-06 -3.5292392e-08) triclinic box = (-3.0973029 -1.7882288 -2.4499843) to (3.0973029 1.7882288 2.4499843) with tilt (-8.3949944e-09 2.6399531e-06 -3.5292392e-08) triclinic box = (-3.0973029 -1.7882288 -2.4505963) to (3.0973029 1.7882288 2.4505963) with tilt (-8.3949944e-09 2.6399531e-06 -3.5292392e-08) triclinic box = (-3.0973029 -1.7882288 -2.4505963) to (3.0973029 1.7882288 2.4505963) with tilt (-8.3970916e-09 2.6399531e-06 -3.5292392e-08) triclinic box = (-3.0973029 -1.7882288 -2.4505963) to (3.0973029 1.7882288 2.4505963) with tilt (-8.3970916e-09 2.6406125e-06 -3.5292392e-08) triclinic box = (-3.0973029 -1.7882288 -2.4505963) to (3.0973029 1.7882288 2.4505963) with tilt (-8.3970916e-09 2.6406125e-06 -3.5301208e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091819 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012216964 estimated relative force accuracy = 3.6791023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.040136984 -4.3280797 -3580.8364 -3580.865 -6301.1012 -0.0015483437 -0.0096190265 0.014852126 -99.807889 -3534.0107 -3534.039 -6218.7034 -0.0015280964 -0.0094932411 0.014657909 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0980764 -1.7882288 -2.4505963) to (3.0980764 1.7882288 2.4505963) with tilt (-8.3970916e-09 2.6406125e-06 -3.5301208e-08) triclinic box = (-3.0980764 -1.7886754 -2.4505963) to (3.0980764 1.7886754 2.4505963) with tilt (-8.3970916e-09 2.6406125e-06 -3.5301208e-08) triclinic box = (-3.0980764 -1.7886754 -2.4512084) to (3.0980764 1.7886754 2.4512084) with tilt (-8.3970916e-09 2.6406125e-06 -3.5301208e-08) triclinic box = (-3.0980764 -1.7886754 -2.4512084) to (3.0980764 1.7886754 2.4512084) with tilt (-8.3991887e-09 2.6406125e-06 -3.5301208e-08) triclinic box = (-3.0980764 -1.7886754 -2.4512084) to (3.0980764 1.7886754 2.4512084) with tilt (-8.3991887e-09 2.641272e-06 -3.5301208e-08) triclinic box = (-3.0980764 -1.7886754 -2.4512084) to (3.0980764 1.7886754 2.4512084) with tilt (-8.3991887e-09 2.641272e-06 -3.5310025e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090643 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012221232 estimated relative force accuracy = 3.6803879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.05123565 -4.3280553 -4452.1462 -4452.1439 -7570.4035 0.0027827534 -0.0085622692 0.00097196811 -99.807327 -4393.9266 -4393.9244 -7471.4074 0.0027463641 -0.0084503027 0.00095925794 Loop time of 4.11e-07 on 1 procs for 0 steps with 10 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 | | 4.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.09885 -1.7886754 -2.4512084) to (3.09885 1.7886754 2.4512084) with tilt (-8.3991887e-09 2.641272e-06 -3.5310025e-08) triclinic box = (-3.09885 -1.789122 -2.4512084) to (3.09885 1.789122 2.4512084) with tilt (-8.3991887e-09 2.641272e-06 -3.5310025e-08) triclinic box = (-3.09885 -1.789122 -2.4518204) to (3.09885 1.789122 2.4518204) with tilt (-8.3991887e-09 2.641272e-06 -3.5310025e-08) triclinic box = (-3.09885 -1.789122 -2.4518204) to (3.09885 1.789122 2.4518204) with tilt (-8.4012859e-09 2.641272e-06 -3.5310025e-08) triclinic box = (-3.09885 -1.789122 -2.4518204) to (3.09885 1.789122 2.4518204) with tilt (-8.4012859e-09 2.6419315e-06 -3.5310025e-08) triclinic box = (-3.09885 -1.789122 -2.4518204) to (3.09885 1.789122 2.4518204) with tilt (-8.4012859e-09 2.6419315e-06 -3.5318841e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089467 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012225508 estimated relative force accuracy = 3.6816755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.062333546 -4.3280214 -5318.7395 -5318.7457 -8835.9765 0.0059321996 -0.0081734409 0.0083472218 -99.806545 -5249.1877 -5249.1939 -8720.4308 0.0058546258 -0.008066559 0.0082380674 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0996235 -1.789122 -2.4518204) to (3.0996235 1.789122 2.4518204) with tilt (-8.4012859e-09 2.6419315e-06 -3.5318841e-08) triclinic box = (-3.0996235 -1.7895686 -2.4518204) to (3.0996235 1.7895686 2.4518204) with tilt (-8.4012859e-09 2.6419315e-06 -3.5318841e-08) triclinic box = (-3.0996235 -1.7895686 -2.4524324) to (3.0996235 1.7895686 2.4524324) with tilt (-8.4012859e-09 2.6419315e-06 -3.5318841e-08) triclinic box = (-3.0996235 -1.7895686 -2.4524324) to (3.0996235 1.7895686 2.4524324) with tilt (-8.4033831e-09 2.6419315e-06 -3.5318841e-08) triclinic box = (-3.0996235 -1.7895686 -2.4524324) to (3.0996235 1.7895686 2.4524324) with tilt (-8.4033831e-09 2.642591e-06 -3.5318841e-08) triclinic box = (-3.0996235 -1.7895686 -2.4524324) to (3.0996235 1.7895686 2.4524324) with tilt (-8.4033831e-09 2.642591e-06 -3.5327658e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088291 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012229791 estimated relative force accuracy = 3.6829652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.073432314 -4.327989 -6181.1794 -6181.2014 -10097.776 0.0076804588 -0.029344891 0.0067700481 -99.805797 -6100.3497 -6100.3715 -9965.7297 0.0075800235 -0.028961155 0.006681518 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1003971 -1.7895686 -2.4524324) to (3.1003971 1.7895686 2.4524324) with tilt (-8.4033831e-09 2.642591e-06 -3.5327658e-08) triclinic box = (-3.1003971 -1.7900152 -2.4524324) to (3.1003971 1.7900152 2.4524324) with tilt (-8.4033831e-09 2.642591e-06 -3.5327658e-08) triclinic box = (-3.1003971 -1.7900152 -2.4530445) to (3.1003971 1.7900152 2.4530445) with tilt (-8.4033831e-09 2.642591e-06 -3.5327658e-08) triclinic box = (-3.1003971 -1.7900152 -2.4530445) to (3.1003971 1.7900152 2.4530445) with tilt (-8.4054803e-09 2.642591e-06 -3.5327658e-08) triclinic box = (-3.1003971 -1.7900152 -2.4530445) to (3.1003971 1.7900152 2.4530445) with tilt (-8.4054803e-09 2.6432505e-06 -3.5327658e-08) triclinic box = (-3.1003971 -1.7900152 -2.4530445) to (3.1003971 1.7900152 2.4530445) with tilt (-8.4054803e-09 2.6432505e-06 -3.5336474e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087115 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001223408 estimated relative force accuracy = 3.684257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.084529587 -4.3279476 -7038.9525 -7038.9474 -11354.962 0.0022840228 -0.019663245 0.0044699486 -99.804843 -6946.906 -6946.9009 -11206.476 0.0022541553 -0.019406114 0.0044114963 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1011706 -1.7900152 -2.4530445) to (3.1011706 1.7900152 2.4530445) with tilt (-8.4054803e-09 2.6432505e-06 -3.5336474e-08) triclinic box = (-3.1011706 -1.7904619 -2.4530445) to (3.1011706 1.7904619 2.4530445) with tilt (-8.4054803e-09 2.6432505e-06 -3.5336474e-08) triclinic box = (-3.1011706 -1.7904619 -2.4536565) to (3.1011706 1.7904619 2.4536565) with tilt (-8.4054803e-09 2.6432505e-06 -3.5336474e-08) triclinic box = (-3.1011706 -1.7904619 -2.4536565) to (3.1011706 1.7904619 2.4536565) with tilt (-8.4075774e-09 2.6432505e-06 -3.5336474e-08) triclinic box = (-3.1011706 -1.7904619 -2.4536565) to (3.1011706 1.7904619 2.4536565) with tilt (-8.4075774e-09 2.64391e-06 -3.5336474e-08) triclinic box = (-3.1011706 -1.7904619 -2.4536565) to (3.1011706 1.7904619 2.4536565) with tilt (-8.4075774e-09 2.64391e-06 -3.534529e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085939 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012238377 estimated relative force accuracy = 3.6855509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.095626013 -4.3279005 -7892.246 -7892.2503 -12608.095 -0.0016681557 -0.0076647903 0.0023454535 -99.803758 -7789.0412 -7789.0455 -12443.223 -0.0016463417 -0.0075645599 0.0023147826 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019442 -1.7904619 -2.4536565) to (3.1019442 1.7904619 2.4536565) with tilt (-8.4075774e-09 2.64391e-06 -3.534529e-08) triclinic box = (-3.1019442 -1.7909085 -2.4536565) to (3.1019442 1.7909085 2.4536565) with tilt (-8.4075774e-09 2.64391e-06 -3.534529e-08) triclinic box = (-3.1019442 -1.7909085 -2.4542685) to (3.1019442 1.7909085 2.4542685) with tilt (-8.4075774e-09 2.64391e-06 -3.534529e-08) triclinic box = (-3.1019442 -1.7909085 -2.4542685) to (3.1019442 1.7909085 2.4542685) with tilt (-8.4096746e-09 2.64391e-06 -3.534529e-08) triclinic box = (-3.1019442 -1.7909085 -2.4542685) to (3.1019442 1.7909085 2.4542685) with tilt (-8.4096746e-09 2.6445695e-06 -3.534529e-08) triclinic box = (-3.1019442 -1.7909085 -2.4542685) to (3.1019442 1.7909085 2.4542685) with tilt (-8.4096746e-09 2.6445695e-06 -3.5354107e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084764 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001224268 estimated relative force accuracy = 3.6868468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.10672199 -4.3278526 -8741.5721 -8741.5632 -13857.749 0.002316342 -0.028058638 -0.00086369176 -99.802652 -8627.2609 -8627.2522 -13676.535 0.0022860518 -0.027691722 -0.00085239749 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027177 -1.7909085 -2.4542685) to (3.1027177 1.7909085 2.4542685) with tilt (-8.4096746e-09 2.6445695e-06 -3.5354107e-08) triclinic box = (-3.1027177 -1.7913551 -2.4542685) to (3.1027177 1.7913551 2.4542685) with tilt (-8.4096746e-09 2.6445695e-06 -3.5354107e-08) triclinic box = (-3.1027177 -1.7913551 -2.4548806) to (3.1027177 1.7913551 2.4548806) with tilt (-8.4096746e-09 2.6445695e-06 -3.5354107e-08) triclinic box = (-3.1027177 -1.7913551 -2.4548806) to (3.1027177 1.7913551 2.4548806) with tilt (-8.4117718e-09 2.6445695e-06 -3.5354107e-08) triclinic box = (-3.1027177 -1.7913551 -2.4548806) to (3.1027177 1.7913551 2.4548806) with tilt (-8.4117718e-09 2.645229e-06 -3.5354107e-08) triclinic box = (-3.1027177 -1.7913551 -2.4548806) to (3.1027177 1.7913551 2.4548806) with tilt (-8.4117718e-09 2.645229e-06 -3.5362923e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083588 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012246991 estimated relative force accuracy = 3.6881449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.11781939 -4.3277947 -9585.7841 -9585.8219 -15103.108 0.003116035 -0.023685046 0.0039243509 -99.801317 -9460.4334 -9460.4707 -14905.609 0.0030752874 -0.023375323 0.0038730332 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1034913 -1.7913551 -2.4548806) to (3.1034913 1.7913551 2.4548806) with tilt (-8.4117718e-09 2.645229e-06 -3.5362923e-08) triclinic box = (-3.1034913 -1.7918017 -2.4548806) to (3.1034913 1.7918017 2.4548806) with tilt (-8.4117718e-09 2.645229e-06 -3.5362923e-08) triclinic box = (-3.1034913 -1.7918017 -2.4554926) to (3.1034913 1.7918017 2.4554926) with tilt (-8.4117718e-09 2.645229e-06 -3.5362923e-08) triclinic box = (-3.1034913 -1.7918017 -2.4554926) to (3.1034913 1.7918017 2.4554926) with tilt (-8.413869e-09 2.645229e-06 -3.5362923e-08) triclinic box = (-3.1034913 -1.7918017 -2.4554926) to (3.1034913 1.7918017 2.4554926) with tilt (-8.413869e-09 2.6458885e-06 -3.5362923e-08) triclinic box = (-3.1034913 -1.7918017 -2.4554926) to (3.1034913 1.7918017 2.4554926) with tilt (-8.413869e-09 2.6458885e-06 -3.537174e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082413 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012251308 estimated relative force accuracy = 3.689445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.12891339 -4.3277343 -10426.015 -10426.034 -16343.736 0.0011268039 0.011164781 0.0080801294 -99.799925 -10289.676 -10289.695 -16130.013 0.001112069 0.011018782 0.0079744677 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042648 -1.7918017 -2.4554926) to (3.1042648 1.7918017 2.4554926) with tilt (-8.413869e-09 2.6458885e-06 -3.537174e-08) triclinic box = (-3.1042648 -1.7922483 -2.4554926) to (3.1042648 1.7922483 2.4554926) with tilt (-8.413869e-09 2.6458885e-06 -3.537174e-08) triclinic box = (-3.1042648 -1.7922483 -2.4561046) to (3.1042648 1.7922483 2.4561046) with tilt (-8.413869e-09 2.6458885e-06 -3.537174e-08) triclinic box = (-3.1042648 -1.7922483 -2.4561046) to (3.1042648 1.7922483 2.4561046) with tilt (-8.4159661e-09 2.6458885e-06 -3.537174e-08) triclinic box = (-3.1042648 -1.7922483 -2.4561046) to (3.1042648 1.7922483 2.4561046) with tilt (-8.4159661e-09 2.646548e-06 -3.537174e-08) triclinic box = (-3.1042648 -1.7922483 -2.4561046) to (3.1042648 1.7922483 2.4561046) with tilt (-8.4159661e-09 2.646548e-06 -3.5380556e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081238 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012255632 estimated relative force accuracy = 3.6907472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.14000685 -4.3276686 -11261.256 -11261.236 -17581.229 0.0011520006 -0.021498671 0.0038819801 -99.79841 -11113.996 -11113.976 -17351.324 0.0011369362 -0.021217539 0.0038312165 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050384 -1.7922483 -2.4561046) to (3.1050384 1.7922483 2.4561046) with tilt (-8.4159661e-09 2.646548e-06 -3.5380556e-08) triclinic box = (-3.1050384 -1.7926949 -2.4561046) to (3.1050384 1.7926949 2.4561046) with tilt (-8.4159661e-09 2.646548e-06 -3.5380556e-08) triclinic box = (-3.1050384 -1.7926949 -2.4567167) to (3.1050384 1.7926949 2.4567167) with tilt (-8.4159661e-09 2.646548e-06 -3.5380556e-08) triclinic box = (-3.1050384 -1.7926949 -2.4567167) to (3.1050384 1.7926949 2.4567167) with tilt (-8.4180633e-09 2.646548e-06 -3.5380556e-08) triclinic box = (-3.1050384 -1.7926949 -2.4567167) to (3.1050384 1.7926949 2.4567167) with tilt (-8.4180633e-09 2.6472075e-06 -3.5380556e-08) triclinic box = (-3.1050384 -1.7926949 -2.4567167) to (3.1050384 1.7926949 2.4567167) with tilt (-8.4180633e-09 2.6472075e-06 -3.5389373e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080063 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012259963 estimated relative force accuracy = 3.6920515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.15110185 -4.3275978 -12093.007 -12093.054 -18814.76 0.0026016296 6.5652227e-05 0.0077422779 -99.796776 -11934.87 -11934.917 -18568.724 0.0025676088 6.479371e-05 0.0076410342 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058119 -1.7926949 -2.4567167) to (3.1058119 1.7926949 2.4567167) with tilt (-8.4180633e-09 2.6472075e-06 -3.5389373e-08) triclinic box = (-3.1058119 -1.7931415 -2.4567167) to (3.1058119 1.7931415 2.4567167) with tilt (-8.4180633e-09 2.6472075e-06 -3.5389373e-08) triclinic box = (-3.1058119 -1.7931415 -2.4573287) to (3.1058119 1.7931415 2.4573287) with tilt (-8.4180633e-09 2.6472075e-06 -3.5389373e-08) triclinic box = (-3.1058119 -1.7931415 -2.4573287) to (3.1058119 1.7931415 2.4573287) with tilt (-8.4201605e-09 2.6472075e-06 -3.5389373e-08) triclinic box = (-3.1058119 -1.7931415 -2.4573287) to (3.1058119 1.7931415 2.4573287) with tilt (-8.4201605e-09 2.647867e-06 -3.5389373e-08) triclinic box = (-3.1058119 -1.7931415 -2.4573287) to (3.1058119 1.7931415 2.4573287) with tilt (-8.4201605e-09 2.647867e-06 -3.5398189e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078889 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012264301 estimated relative force accuracy = 3.6933579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.16219597 -4.327523 -12919.995 -12920.018 -20043.571 0.0015133678 -0.018915586 0.0074397486 -99.795053 -12751.044 -12751.066 -19781.467 0.0014935779 -0.018668232 0.007342461 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1065855 -1.7931415 -2.4573287) to (3.1065855 1.7931415 2.4573287) with tilt (-8.4201605e-09 2.647867e-06 -3.5398189e-08) triclinic box = (-3.1065855 -1.7935881 -2.4573287) to (3.1065855 1.7935881 2.4573287) with tilt (-8.4201605e-09 2.647867e-06 -3.5398189e-08) triclinic box = (-3.1065855 -1.7935881 -2.4579408) to (3.1065855 1.7935881 2.4579408) with tilt (-8.4201605e-09 2.647867e-06 -3.5398189e-08) triclinic box = (-3.1065855 -1.7935881 -2.4579408) to (3.1065855 1.7935881 2.4579408) with tilt (-8.4222577e-09 2.647867e-06 -3.5398189e-08) triclinic box = (-3.1065855 -1.7935881 -2.4579408) to (3.1065855 1.7935881 2.4579408) with tilt (-8.4222577e-09 2.6485265e-06 -3.5398189e-08) triclinic box = (-3.1065855 -1.7935881 -2.4579408) to (3.1065855 1.7935881 2.4579408) with tilt (-8.4222577e-09 2.6485265e-06 -3.5407006e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077714 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012268646 estimated relative force accuracy = 3.6946664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.17328744 -4.3274414 -13742.581 -13742.576 -21268.649 -0.0065633375 -0.0095275658 -0.0087752704 -99.79317 -13562.873 -13562.868 -20990.524 -0.0064775105 -0.0094029764 -0.0086605185 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.107359 -1.7935881 -2.4579408) to (3.107359 1.7935881 2.4579408) with tilt (-8.4222577e-09 2.6485265e-06 -3.5407006e-08) triclinic box = (-3.107359 -1.7940347 -2.4579408) to (3.107359 1.7940347 2.4579408) with tilt (-8.4222577e-09 2.6485265e-06 -3.5407006e-08) triclinic box = (-3.107359 -1.7940347 -2.4585528) to (3.107359 1.7940347 2.4585528) with tilt (-8.4222577e-09 2.6485265e-06 -3.5407006e-08) triclinic box = (-3.107359 -1.7940347 -2.4585528) to (3.107359 1.7940347 2.4585528) with tilt (-8.4243548e-09 2.6485265e-06 -3.5407006e-08) triclinic box = (-3.107359 -1.7940347 -2.4585528) to (3.107359 1.7940347 2.4585528) with tilt (-8.4243548e-09 2.649186e-06 -3.5407006e-08) triclinic box = (-3.107359 -1.7940347 -2.4585528) to (3.107359 1.7940347 2.4585528) with tilt (-8.4243548e-09 2.649186e-06 -3.5415822e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107654 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012272998 estimated relative force accuracy = 3.6959769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.18437976 -4.3273564 -14561.595 -14561.597 -22490.49 0.0020215853 -0.016325805 0.0011906759 -99.791211 -14371.177 -14371.178 -22196.388 0.0019951496 -0.016112317 0.0011751057 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1081326 -1.7940347 -2.4585528) to (3.1081326 1.7940347 2.4585528) with tilt (-8.4243548e-09 2.649186e-06 -3.5415822e-08) triclinic box = (-3.1081326 -1.7944814 -2.4585528) to (3.1081326 1.7944814 2.4585528) with tilt (-8.4243548e-09 2.649186e-06 -3.5415822e-08) triclinic box = (-3.1081326 -1.7944814 -2.4591648) to (3.1081326 1.7944814 2.4591648) with tilt (-8.4243548e-09 2.649186e-06 -3.5415822e-08) triclinic box = (-3.1081326 -1.7944814 -2.4591648) to (3.1081326 1.7944814 2.4591648) with tilt (-8.426452e-09 2.649186e-06 -3.5415822e-08) triclinic box = (-3.1081326 -1.7944814 -2.4591648) to (3.1081326 1.7944814 2.4591648) with tilt (-8.426452e-09 2.6498455e-06 -3.5415822e-08) triclinic box = (-3.1081326 -1.7944814 -2.4591648) to (3.1081326 1.7944814 2.4591648) with tilt (-8.426452e-09 2.6498455e-06 -3.5424639e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075366 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012277357 estimated relative force accuracy = 3.6972896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.19547265 -4.3272671 -15375.734 -15375.761 -23707.768 0.00092017406 -0.024370274 0.0015520792 -99.789152 -15174.67 -15174.696 -23397.748 0.00090814119 -0.02405159 0.0015317831 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1089061 -1.7944814 -2.4591648) to (3.1089061 1.7944814 2.4591648) with tilt (-8.426452e-09 2.6498455e-06 -3.5424639e-08) triclinic box = (-3.1089061 -1.794928 -2.4591648) to (3.1089061 1.794928 2.4591648) with tilt (-8.426452e-09 2.6498455e-06 -3.5424639e-08) triclinic box = (-3.1089061 -1.794928 -2.4597769) to (3.1089061 1.794928 2.4597769) with tilt (-8.426452e-09 2.6498455e-06 -3.5424639e-08) triclinic box = (-3.1089061 -1.794928 -2.4597769) to (3.1089061 1.794928 2.4597769) with tilt (-8.4285492e-09 2.6498455e-06 -3.5424639e-08) triclinic box = (-3.1089061 -1.794928 -2.4597769) to (3.1089061 1.794928 2.4597769) with tilt (-8.4285492e-09 2.650505e-06 -3.5424639e-08) triclinic box = (-3.1089061 -1.794928 -2.4597769) to (3.1089061 1.794928 2.4597769) with tilt (-8.4285492e-09 2.650505e-06 -3.5433455e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074192 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012281723 estimated relative force accuracy = 3.6986043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.20656227 -4.3271699 -16185.441 -16185.446 -24920.792 0.0039809244 0.0034245799 -0.0071492101 -99.786909 -15973.788 -15973.793 -24594.91 0.0039288669 0.0033797975 -0.0070557218 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1096797 -1.794928 -2.4597769) to (3.1096797 1.794928 2.4597769) with tilt (-8.4285492e-09 2.650505e-06 -3.5433455e-08) triclinic box = (-3.1096797 -1.7953746 -2.4597769) to (3.1096797 1.7953746 2.4597769) with tilt (-8.4285492e-09 2.650505e-06 -3.5433455e-08) triclinic box = (-3.1096797 -1.7953746 -2.4603889) to (3.1096797 1.7953746 2.4603889) with tilt (-8.4285492e-09 2.650505e-06 -3.5433455e-08) triclinic box = (-3.1096797 -1.7953746 -2.4603889) to (3.1096797 1.7953746 2.4603889) with tilt (-8.4306464e-09 2.650505e-06 -3.5433455e-08) triclinic box = (-3.1096797 -1.7953746 -2.4603889) to (3.1096797 1.7953746 2.4603889) with tilt (-8.4306464e-09 2.6511644e-06 -3.5433455e-08) triclinic box = (-3.1096797 -1.7953746 -2.4603889) to (3.1096797 1.7953746 2.4603889) with tilt (-8.4306464e-09 2.6511644e-06 -3.5442272e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073018 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012286095 estimated relative force accuracy = 3.699921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 819 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0.21765272 -4.3270707 -16991.529 -16991.55 -26130.84 0.0086129641 -0.012773269 0.0029945835 -99.784622 -16769.335 -16769.356 -25789.134 0.0085003347 -0.012606237 0.0029554241 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 425.0294171378815804 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0942087 -1.7953746 -2.4603889) to (3.0942087 1.7953746 2.4603889) with tilt (-8.4306464e-09 2.6511644e-06 -3.5442272e-08) triclinic box = (-3.0942087 -1.7864424 -2.4603889) to (3.0942087 1.7864424 2.4603889) with tilt (-8.4306464e-09 2.6511644e-06 -3.5442272e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.4306464e-09 2.6511644e-06 -3.5442272e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6511644e-06 -3.5442272e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5442272e-08) triclinic box = (-3.0942087 -1.7864424 -2.4481482) to (3.0942087 1.7864424 2.4481482) with tilt (-8.3887028e-09 2.6379746e-06 -3.5265942e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096525 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012199958 estimated relative force accuracy = 3.6739811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 819 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 819 0 -4.3281416 -54.315856 -54.297928 -1183.3694 0.0030208953 -0.032109385 0.0067911899 -99.809318 -53.605582 -53.587888 -1167.8948 0.0029813918 -0.031689499 0.0067023833 826 0 -4.328143 114.01978 113.99658 -431.95539 0.003425586 -0.015356179 0.0044636066 -99.80935 112.52877 112.50588 -426.30683 0.0033807905 -0.015155371 0.0044052373 Loop time of 0.0178455 on 1 procs for 7 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8093176828498 -99.8093501832462 -99.8093501832462 Force two-norm initial, final = 1.8513483 0.72174133 Force max component initial, final = 1.8474763 0.67662353 Final line search alpha, max atom move = 1.4432878e-07 9.765625e-08 Iterations, force evaluations = 7 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0038043 | 0.0038043 | 0.0038043 | 0.0 | 21.32 Bond | 1.1462e-05 | 1.1462e-05 | 1.1462e-05 | 0.0 | 0.06 Kspace | 0.0047176 | 0.0047176 | 0.0047176 | 0.0 | 26.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041665 | 0.00041665 | 0.00041665 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.658e-06 | 4.658e-06 | 4.658e-06 | 0.0 | 0.03 Other | | 0.008891 | | | 49.82 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31096866 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198674 estimated relative force accuracy = 3.6735944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 826 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 826 0.013308907 -4.328143 114.01923 113.99604 -434.22775 0.0034255869 -0.015432499 0.0044712154 -99.80935 112.52823 112.50534 -428.54947 0.0033807914 -0.015230693 0.0044127465 841 0.0037215516 -4.3281439 -7.665886 -7.6691838 -1123.4122 -0.00018989911 -0.027029487 -0.0023420378 -99.80937 -7.5656413 -7.5688959 -1108.7216 -0.00018741585 -0.026676029 -0.0023114116 Loop time of 0.0039956 on 1 procs for 15 steps with 10 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 = -99.8093501880396 -99.8093735466127 -99.8093698994908 Force two-norm initial, final = 0.64262709 0.22552198 Force max component initial, final = 0.30691069 0.085821018 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 40.09 Bond | 4.863e-06 | 4.863e-06 | 4.863e-06 | 0.0 | 0.12 Kspace | 0.0021495 | 0.0021495 | 0.0021495 | 0.0 | 53.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019035 | 0.00019035 | 0.00019035 | 0.0 | 4.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.901e-05 | | | 1.23 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 28 =========================== Changing box ... triclinic box = (-3.0787516 -1.7864505 -2.4476165) to (3.0787516 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0787516 -1.7775182 -2.4476165) to (3.0787516 1.7775182 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0787516 -1.7775182 -2.4353784) to (3.0787516 1.7775182 2.4353784) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0787516 -1.7775182 -2.4353784) to (3.0787516 1.7775182 2.4353784) with tilt (-6.283925e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0787516 -1.7775182 -2.4353784) to (3.0787516 1.7775182 2.4353784) with tilt (-6.283925e-09 2.58055e-06 -3.1445435e-08) triclinic box = (-3.0787516 -1.7775182 -2.4353784) to (3.0787516 1.7775182 2.4353784) with tilt (-6.283925e-09 2.58055e-06 -3.1288208e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31120435 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012115364 estimated relative force accuracy = 3.6485058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.22533886 -4.3271192 18791.285 18791.273 25524.671 -0.0022317415 -0.025020962 -0.0014791069 -99.785741 18545.557 18545.544 25190.892 -0.0022025576 -0.02469377 -0.001459765 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795251 -1.7775182 -2.4353784) to (3.0795251 1.7775182 2.4353784) with tilt (-6.283925e-09 2.58055e-06 -3.1288208e-08) triclinic box = (-3.0795251 -1.7779648 -2.4353784) to (3.0795251 1.7779648 2.4353784) with tilt (-6.283925e-09 2.58055e-06 -3.1288208e-08) triclinic box = (-3.0795251 -1.7779648 -2.4359903) to (3.0795251 1.7779648 2.4359903) with tilt (-6.283925e-09 2.58055e-06 -3.1288208e-08) triclinic box = (-3.0795251 -1.7779648 -2.4359903) to (3.0795251 1.7779648 2.4359903) with tilt (-6.2855039e-09 2.58055e-06 -3.1288208e-08) triclinic box = (-3.0795251 -1.7779648 -2.4359903) to (3.0795251 1.7779648 2.4359903) with tilt (-6.2855039e-09 2.5811984e-06 -3.1288208e-08) triclinic box = (-3.0795251 -1.7779648 -2.4359903) to (3.0795251 1.7779648 2.4359903) with tilt (-6.2855039e-09 2.5811984e-06 -3.1296069e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31119255 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012119463 estimated relative force accuracy = 3.6497402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.21422422 -4.3272199 17804.66 17804.625 24150.292 -0.0051236284 -0.013960802 0.0058883556 -99.788063 17571.833 17571.798 23834.485 -0.0050566281 -0.01377824 0.0058113552 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0802987 -1.7779648 -2.4359903) to (3.0802987 1.7779648 2.4359903) with tilt (-6.2855039e-09 2.5811984e-06 -3.1296069e-08) triclinic box = (-3.0802987 -1.7784114 -2.4359903) to (3.0802987 1.7784114 2.4359903) with tilt (-6.2855039e-09 2.5811984e-06 -3.1296069e-08) triclinic box = (-3.0802987 -1.7784114 -2.4366022) to (3.0802987 1.7784114 2.4366022) with tilt (-6.2855039e-09 2.5811984e-06 -3.1296069e-08) triclinic box = (-3.0802987 -1.7784114 -2.4366022) to (3.0802987 1.7784114 2.4366022) with tilt (-6.2870828e-09 2.5811984e-06 -3.1296069e-08) triclinic box = (-3.0802987 -1.7784114 -2.4366022) to (3.0802987 1.7784114 2.4366022) with tilt (-6.2870828e-09 2.5818467e-06 -3.1296069e-08) triclinic box = (-3.0802987 -1.7784114 -2.4366022) to (3.0802987 1.7784114 2.4366022) with tilt (-6.2870828e-09 2.5818467e-06 -3.1303931e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118075 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012123569 estimated relative force accuracy = 3.6509768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.20311093 -4.3273184 16823.367 16823.395 22780.083 0.0074053519 -0.014427433 0.0097743489 -99.790335 16603.373 16603.4 22482.194 0.007308514 -0.014238769 0.0096465323 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810722 -1.7784114 -2.4366022) to (3.0810722 1.7784114 2.4366022) with tilt (-6.2870828e-09 2.5818467e-06 -3.1303931e-08) triclinic box = (-3.0810722 -1.7788581 -2.4366022) to (3.0810722 1.7788581 2.4366022) with tilt (-6.2870828e-09 2.5818467e-06 -3.1303931e-08) triclinic box = (-3.0810722 -1.7788581 -2.4372141) to (3.0810722 1.7788581 2.4372141) with tilt (-6.2870828e-09 2.5818467e-06 -3.1303931e-08) triclinic box = (-3.0810722 -1.7788581 -2.4372141) to (3.0810722 1.7788581 2.4372141) with tilt (-6.2886616e-09 2.5818467e-06 -3.1303931e-08) triclinic box = (-3.0810722 -1.7788581 -2.4372141) to (3.0810722 1.7788581 2.4372141) with tilt (-6.2886616e-09 2.5824951e-06 -3.1303931e-08) triclinic box = (-3.0810722 -1.7788581 -2.4372141) to (3.0810722 1.7788581 2.4372141) with tilt (-6.2886616e-09 2.5824951e-06 -3.1311792e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116895 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012127682 estimated relative force accuracy = 3.6522155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.19199752 -4.3274125 15846.823 15846.814 21414.301 -0.00084661436 -0.018224644 0.0034076153 -99.792504 15639.599 15639.589 21134.272 -0.00083554341 -0.017986325 0.0033630548 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818458 -1.7788581 -2.4372141) to (3.0818458 1.7788581 2.4372141) with tilt (-6.2886616e-09 2.5824951e-06 -3.1311792e-08) triclinic box = (-3.0818458 -1.7793047 -2.4372141) to (3.0818458 1.7793047 2.4372141) with tilt (-6.2886616e-09 2.5824951e-06 -3.1311792e-08) triclinic box = (-3.0818458 -1.7793047 -2.437826) to (3.0818458 1.7793047 2.437826) with tilt (-6.2886616e-09 2.5824951e-06 -3.1311792e-08) triclinic box = (-3.0818458 -1.7793047 -2.437826) to (3.0818458 1.7793047 2.437826) with tilt (-6.2902405e-09 2.5824951e-06 -3.1311792e-08) triclinic box = (-3.0818458 -1.7793047 -2.437826) to (3.0818458 1.7793047 2.437826) with tilt (-6.2902405e-09 2.5831435e-06 -3.1311792e-08) triclinic box = (-3.0818458 -1.7793047 -2.437826) to (3.0818458 1.7793047 2.437826) with tilt (-6.2902405e-09 2.5831435e-06 -3.1319654e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115716 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012131802 estimated relative force accuracy = 3.6534562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.18088605 -4.3274941 14875.347 14875.362 20053.333 0.00037247618 -0.013603469 0.0099048257 -99.794385 14680.826 14680.841 19791.101 0.00036760541 -0.01342558 0.0097753029 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826194 -1.7793047 -2.437826) to (3.0826194 1.7793047 2.437826) with tilt (-6.2902405e-09 2.5831435e-06 -3.1319654e-08) triclinic box = (-3.0826194 -1.7797513 -2.437826) to (3.0826194 1.7797513 2.437826) with tilt (-6.2902405e-09 2.5831435e-06 -3.1319654e-08) triclinic box = (-3.0826194 -1.7797513 -2.4384379) to (3.0826194 1.7797513 2.4384379) with tilt (-6.2902405e-09 2.5831435e-06 -3.1319654e-08) triclinic box = (-3.0826194 -1.7797513 -2.4384379) to (3.0826194 1.7797513 2.4384379) with tilt (-6.2918194e-09 2.5831435e-06 -3.1319654e-08) triclinic box = (-3.0826194 -1.7797513 -2.4384379) to (3.0826194 1.7797513 2.4384379) with tilt (-6.2918194e-09 2.5837919e-06 -3.1319654e-08) triclinic box = (-3.0826194 -1.7797513 -2.4384379) to (3.0826194 1.7797513 2.4384379) with tilt (-6.2918194e-09 2.5837919e-06 -3.1327515e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114537 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012135929 estimated relative force accuracy = 3.6546991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.16977506 -4.3275778 13908.909 13908.895 18696.942 0.00040500565 -0.014364295 -0.0041113752 -99.796316 13727.026 13727.012 18452.447 0.0003997095 -0.014176457 -0.0040576119 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 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 | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0833929 -1.7797513 -2.4384379) to (3.0833929 1.7797513 2.4384379) with tilt (-6.2918194e-09 2.5837919e-06 -3.1327515e-08) triclinic box = (-3.0833929 -1.7801979 -2.4384379) to (3.0833929 1.7801979 2.4384379) with tilt (-6.2918194e-09 2.5837919e-06 -3.1327515e-08) triclinic box = (-3.0833929 -1.7801979 -2.4390498) to (3.0833929 1.7801979 2.4390498) with tilt (-6.2918194e-09 2.5837919e-06 -3.1327515e-08) triclinic box = (-3.0833929 -1.7801979 -2.4390498) to (3.0833929 1.7801979 2.4390498) with tilt (-6.2933983e-09 2.5837919e-06 -3.1327515e-08) triclinic box = (-3.0833929 -1.7801979 -2.4390498) to (3.0833929 1.7801979 2.4390498) with tilt (-6.2933983e-09 2.5844403e-06 -3.1327515e-08) triclinic box = (-3.0833929 -1.7801979 -2.4390498) to (3.0833929 1.7801979 2.4390498) with tilt (-6.2933983e-09 2.5844403e-06 -3.1335376e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113358 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012140064 estimated relative force accuracy = 3.6559441e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.15866287 -4.327653 12947.457 12947.445 17344.951 0.003577776 -0.033418515 -0.0007577253 -99.79805 12778.147 12778.134 17118.136 0.0035309904 -0.03298151 -0.00074781673 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841665 -1.7801979 -2.4390498) to (3.0841665 1.7801979 2.4390498) with tilt (-6.2933983e-09 2.5844403e-06 -3.1335376e-08) triclinic box = (-3.0841665 -1.7806445 -2.4390498) to (3.0841665 1.7806445 2.4390498) with tilt (-6.2933983e-09 2.5844403e-06 -3.1335376e-08) triclinic box = (-3.0841665 -1.7806445 -2.4396617) to (3.0841665 1.7806445 2.4396617) with tilt (-6.2933983e-09 2.5844403e-06 -3.1335376e-08) triclinic box = (-3.0841665 -1.7806445 -2.4396617) to (3.0841665 1.7806445 2.4396617) with tilt (-6.2949771e-09 2.5844403e-06 -3.1335376e-08) triclinic box = (-3.0841665 -1.7806445 -2.4396617) to (3.0841665 1.7806445 2.4396617) with tilt (-6.2949771e-09 2.5850886e-06 -3.1335376e-08) triclinic box = (-3.0841665 -1.7806445 -2.4396617) to (3.0841665 1.7806445 2.4396617) with tilt (-6.2949771e-09 2.5850886e-06 -3.1343238e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112179 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012144205 estimated relative force accuracy = 3.6571912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.14755346 -4.3277202 11990.99 11991.005 15997.14 0.0024184063 -0.030058753 -0.0015578523 -99.7996 11834.187 11834.202 15787.949 0.0023867814 -0.029665682 -0.0015374807 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.08494 -1.7806445 -2.4396617) to (3.08494 1.7806445 2.4396617) with tilt (-6.2949771e-09 2.5850886e-06 -3.1343238e-08) triclinic box = (-3.08494 -1.7810911 -2.4396617) to (3.08494 1.7810911 2.4396617) with tilt (-6.2949771e-09 2.5850886e-06 -3.1343238e-08) triclinic box = (-3.08494 -1.7810911 -2.4402736) to (3.08494 1.7810911 2.4402736) with tilt (-6.2949771e-09 2.5850886e-06 -3.1343238e-08) triclinic box = (-3.08494 -1.7810911 -2.4402736) to (3.08494 1.7810911 2.4402736) with tilt (-6.296556e-09 2.5850886e-06 -3.1343238e-08) triclinic box = (-3.08494 -1.7810911 -2.4402736) to (3.08494 1.7810911 2.4402736) with tilt (-6.296556e-09 2.585737e-06 -3.1343238e-08) triclinic box = (-3.08494 -1.7810911 -2.4402736) to (3.08494 1.7810911 2.4402736) with tilt (-6.296556e-09 2.585737e-06 -3.1351099e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012148353 estimated relative force accuracy = 3.6584404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.13644374 -4.3277879 11038.798 11038.838 14654.324 -0.00060779032 -0.0034736396 0.0015482245 -99.80116 10894.447 10894.486 14462.693 -0.00059984241 -0.0034282157 0.0015279788 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857136 -1.7810911 -2.4402736) to (3.0857136 1.7810911 2.4402736) with tilt (-6.296556e-09 2.585737e-06 -3.1351099e-08) triclinic box = (-3.0857136 -1.7815377 -2.4402736) to (3.0857136 1.7815377 2.4402736) with tilt (-6.296556e-09 2.585737e-06 -3.1351099e-08) triclinic box = (-3.0857136 -1.7815377 -2.4408855) to (3.0857136 1.7815377 2.4408855) with tilt (-6.296556e-09 2.585737e-06 -3.1351099e-08) triclinic box = (-3.0857136 -1.7815377 -2.4408855) to (3.0857136 1.7815377 2.4408855) with tilt (-6.2981349e-09 2.585737e-06 -3.1351099e-08) triclinic box = (-3.0857136 -1.7815377 -2.4408855) to (3.0857136 1.7815377 2.4408855) with tilt (-6.2981349e-09 2.5863854e-06 -3.1351099e-08) triclinic box = (-3.0857136 -1.7815377 -2.4408855) to (3.0857136 1.7815377 2.4408855) with tilt (-6.2981349e-09 2.5863854e-06 -3.135896e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109821 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012152508 estimated relative force accuracy = 3.6596917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.12533418 -4.3278457 10092.3 10092.257 13315.559 -0.0043661454 -0.011392629 -0.00704027 -99.802494 9960.3254 9960.2831 13141.435 -0.0043090505 -0.01124365 -0.0069482063 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0864871 -1.7815377 -2.4408855) to (3.0864871 1.7815377 2.4408855) with tilt (-6.2981349e-09 2.5863854e-06 -3.135896e-08) triclinic box = (-3.0864871 -1.7819843 -2.4408855) to (3.0864871 1.7819843 2.4408855) with tilt (-6.2981349e-09 2.5863854e-06 -3.135896e-08) triclinic box = (-3.0864871 -1.7819843 -2.4414974) to (3.0864871 1.7819843 2.4414974) with tilt (-6.2981349e-09 2.5863854e-06 -3.135896e-08) triclinic box = (-3.0864871 -1.7819843 -2.4414974) to (3.0864871 1.7819843 2.4414974) with tilt (-6.2997138e-09 2.5863854e-06 -3.135896e-08) triclinic box = (-3.0864871 -1.7819843 -2.4414974) to (3.0864871 1.7819843 2.4414974) with tilt (-6.2997138e-09 2.5870338e-06 -3.135896e-08) triclinic box = (-3.0864871 -1.7819843 -2.4414974) to (3.0864871 1.7819843 2.4414974) with tilt (-6.2997138e-09 2.5870338e-06 -3.1366822e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108643 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001215667 estimated relative force accuracy = 3.6609451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.11422475 -4.3278996 9150.2126 9150.1956 11981.008 -6.6089648e-05 -0.0077772706 -0.003483888 -99.803737 9030.5578 9030.5409 11824.336 -6.5225411e-05 -0.0076755693 -0.0034383301 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0872607 -1.7819843 -2.4414974) to (3.0872607 1.7819843 2.4414974) with tilt (-6.2997138e-09 2.5870338e-06 -3.1366822e-08) triclinic box = (-3.0872607 -1.782431 -2.4414974) to (3.0872607 1.782431 2.4414974) with tilt (-6.2997138e-09 2.5870338e-06 -3.1366822e-08) triclinic box = (-3.0872607 -1.782431 -2.4421093) to (3.0872607 1.782431 2.4421093) with tilt (-6.2997138e-09 2.5870338e-06 -3.1366822e-08) triclinic box = (-3.0872607 -1.782431 -2.4421093) to (3.0872607 1.782431 2.4421093) with tilt (-6.3012926e-09 2.5870338e-06 -3.1366822e-08) triclinic box = (-3.0872607 -1.782431 -2.4421093) to (3.0872607 1.782431 2.4421093) with tilt (-6.3012926e-09 2.5876821e-06 -3.1366822e-08) triclinic box = (-3.0872607 -1.782431 -2.4421093) to (3.0872607 1.782431 2.4421093) with tilt (-6.3012926e-09 2.5876821e-06 -3.1374683e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107464 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012160839 estimated relative force accuracy = 3.6622006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.10311751 -4.3279488 8212.8103 8212.7956 10650.944 0.0036558928 -0.015587008 0.0047405292 -99.804872 8105.4136 8105.399 10511.665 0.0036080857 -0.015383181 0.0046785386 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880342 -1.782431 -2.4421093) to (3.0880342 1.782431 2.4421093) with tilt (-6.3012926e-09 2.5876821e-06 -3.1374683e-08) triclinic box = (-3.0880342 -1.7828776 -2.4421093) to (3.0880342 1.7828776 2.4421093) with tilt (-6.3012926e-09 2.5876821e-06 -3.1374683e-08) triclinic box = (-3.0880342 -1.7828776 -2.4427212) to (3.0880342 1.7828776 2.4427212) with tilt (-6.3012926e-09 2.5876821e-06 -3.1374683e-08) triclinic box = (-3.0880342 -1.7828776 -2.4427212) to (3.0880342 1.7828776 2.4427212) with tilt (-6.3028715e-09 2.5876821e-06 -3.1374683e-08) triclinic box = (-3.0880342 -1.7828776 -2.4427212) to (3.0880342 1.7828776 2.4427212) with tilt (-6.3028715e-09 2.5883305e-06 -3.1374683e-08) triclinic box = (-3.0880342 -1.7828776 -2.4427212) to (3.0880342 1.7828776 2.4427212) with tilt (-6.3028715e-09 2.5883305e-06 -3.1382544e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106286 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012165015 estimated relative force accuracy = 3.6634582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.092010239 -4.32799 7280.6991 7280.6386 9325.8941 0.0013993118 -0.016660887 0.0089786527 -99.805821 7185.4913 7185.4316 9203.9419 0.0013810134 -0.016443017 0.0088612412 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888078 -1.7828776 -2.4427212) to (3.0888078 1.7828776 2.4427212) with tilt (-6.3028715e-09 2.5883305e-06 -3.1382544e-08) triclinic box = (-3.0888078 -1.7833242 -2.4427212) to (3.0888078 1.7833242 2.4427212) with tilt (-6.3028715e-09 2.5883305e-06 -3.1382544e-08) triclinic box = (-3.0888078 -1.7833242 -2.4433331) to (3.0888078 1.7833242 2.4433331) with tilt (-6.3028715e-09 2.5883305e-06 -3.1382544e-08) triclinic box = (-3.0888078 -1.7833242 -2.4433331) to (3.0888078 1.7833242 2.4433331) with tilt (-6.3044504e-09 2.5883305e-06 -3.1382544e-08) triclinic box = (-3.0888078 -1.7833242 -2.4433331) to (3.0888078 1.7833242 2.4433331) with tilt (-6.3044504e-09 2.5889789e-06 -3.1382544e-08) triclinic box = (-3.0888078 -1.7833242 -2.4433331) to (3.0888078 1.7833242 2.4433331) with tilt (-6.3044504e-09 2.5889789e-06 -3.1390406e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105108 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012169198 estimated relative force accuracy = 3.6647178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.080903423 -4.3280284 6353.2261 6353.2179 8004.492 0.01276342 -0.023720745 0.0033923654 -99.806708 6270.1467 6270.1386 7899.8194 0.012596516 -0.023410555 0.0033480043 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0895814 -1.7833242 -2.4433331) to (3.0895814 1.7833242 2.4433331) with tilt (-6.3044504e-09 2.5889789e-06 -3.1390406e-08) triclinic box = (-3.0895814 -1.7837708 -2.4433331) to (3.0895814 1.7837708 2.4433331) with tilt (-6.3044504e-09 2.5889789e-06 -3.1390406e-08) triclinic box = (-3.0895814 -1.7837708 -2.443945) to (3.0895814 1.7837708 2.443945) with tilt (-6.3044504e-09 2.5889789e-06 -3.1390406e-08) triclinic box = (-3.0895814 -1.7837708 -2.443945) to (3.0895814 1.7837708 2.443945) with tilt (-6.3060293e-09 2.5889789e-06 -3.1390406e-08) triclinic box = (-3.0895814 -1.7837708 -2.443945) to (3.0895814 1.7837708 2.443945) with tilt (-6.3060293e-09 2.5896273e-06 -3.1390406e-08) triclinic box = (-3.0895814 -1.7837708 -2.443945) to (3.0895814 1.7837708 2.443945) with tilt (-6.3060293e-09 2.5896273e-06 -3.1398267e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110393 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012173388 estimated relative force accuracy = 3.6659796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.069797348 -4.3280615 5430.1906 5430.1834 6687.2279 0.024661447 -0.033363332 0.012315961 -99.80747 5359.1814 5359.1743 6599.7808 0.024338956 -0.032927048 0.012154908 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0903549 -1.7837708 -2.443945) to (3.0903549 1.7837708 2.443945) with tilt (-6.3060293e-09 2.5896273e-06 -3.1398267e-08) triclinic box = (-3.0903549 -1.7842174 -2.443945) to (3.0903549 1.7842174 2.443945) with tilt (-6.3060293e-09 2.5896273e-06 -3.1398267e-08) triclinic box = (-3.0903549 -1.7842174 -2.4445569) to (3.0903549 1.7842174 2.4445569) with tilt (-6.3060293e-09 2.5896273e-06 -3.1398267e-08) triclinic box = (-3.0903549 -1.7842174 -2.4445569) to (3.0903549 1.7842174 2.4445569) with tilt (-6.3076082e-09 2.5896273e-06 -3.1398267e-08) triclinic box = (-3.0903549 -1.7842174 -2.4445569) to (3.0903549 1.7842174 2.4445569) with tilt (-6.3076082e-09 2.5902757e-06 -3.1398267e-08) triclinic box = (-3.0903549 -1.7842174 -2.4445569) to (3.0903549 1.7842174 2.4445569) with tilt (-6.3076082e-09 2.5902757e-06 -3.1406129e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102753 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012177585 estimated relative force accuracy = 3.6672435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.058691525 -4.3280863 4512.182 4512.1411 5375.2755 0.0086621616 -0.02080329 -0.0038940547 -99.808042 4453.1774 4453.1371 5304.9844 0.0085488888 -0.020531251 -0.0038431331 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911285 -1.7842174 -2.4445569) to (3.0911285 1.7842174 2.4445569) with tilt (-6.3076082e-09 2.5902757e-06 -3.1406129e-08) triclinic box = (-3.0911285 -1.784664 -2.4445569) to (3.0911285 1.784664 2.4445569) with tilt (-6.3076082e-09 2.5902757e-06 -3.1406129e-08) triclinic box = (-3.0911285 -1.784664 -2.4451688) to (3.0911285 1.784664 2.4451688) with tilt (-6.3076082e-09 2.5902757e-06 -3.1406129e-08) triclinic box = (-3.0911285 -1.784664 -2.4451688) to (3.0911285 1.784664 2.4451688) with tilt (-6.309187e-09 2.5902757e-06 -3.1406129e-08) triclinic box = (-3.0911285 -1.784664 -2.4451688) to (3.0911285 1.784664 2.4451688) with tilt (-6.309187e-09 2.590924e-06 -3.1406129e-08) triclinic box = (-3.0911285 -1.784664 -2.4451688) to (3.0911285 1.784664 2.4451688) with tilt (-6.309187e-09 2.590924e-06 -3.141399e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101575 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012181789 estimated relative force accuracy = 3.6685095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.047587081 -4.3281079 3599.1844 3599.1398 4067.1159 0.011441448 -0.0064848796 0.0016795662 -99.80854 3552.1188 3552.0748 4013.9313 0.011291831 -0.0064000786 0.0016576029 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 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 | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.091902 -1.784664 -2.4451688) to (3.091902 1.784664 2.4451688) with tilt (-6.309187e-09 2.590924e-06 -3.141399e-08) triclinic box = (-3.091902 -1.7851106 -2.4451688) to (3.091902 1.7851106 2.4451688) with tilt (-6.309187e-09 2.590924e-06 -3.141399e-08) triclinic box = (-3.091902 -1.7851106 -2.4457807) to (3.091902 1.7851106 2.4457807) with tilt (-6.309187e-09 2.590924e-06 -3.141399e-08) triclinic box = (-3.091902 -1.7851106 -2.4457807) to (3.091902 1.7851106 2.4457807) with tilt (-6.3107659e-09 2.590924e-06 -3.141399e-08) triclinic box = (-3.091902 -1.7851106 -2.4457807) to (3.091902 1.7851106 2.4457807) with tilt (-6.3107659e-09 2.5915724e-06 -3.141399e-08) triclinic box = (-3.091902 -1.7851106 -2.4457807) to (3.091902 1.7851106 2.4457807) with tilt (-6.3107659e-09 2.5915724e-06 -3.1421851e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100398 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012186 estimated relative force accuracy = 3.6697776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.036481431 -4.3281264 2690.3159 2690.2981 2762.6 0.01476276 -0.01766294 0.0037996181 -99.808966 2655.1354 2655.1178 2726.4742 0.014569711 -0.017431967 0.0037499316 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926756 -1.7851106 -2.4457807) to (3.0926756 1.7851106 2.4457807) with tilt (-6.3107659e-09 2.5915724e-06 -3.1421851e-08) triclinic box = (-3.0926756 -1.7855572 -2.4457807) to (3.0926756 1.7855572 2.4457807) with tilt (-6.3107659e-09 2.5915724e-06 -3.1421851e-08) triclinic box = (-3.0926756 -1.7855572 -2.4463927) to (3.0926756 1.7855572 2.4463927) with tilt (-6.3107659e-09 2.5915724e-06 -3.1421851e-08) triclinic box = (-3.0926756 -1.7855572 -2.4463927) to (3.0926756 1.7855572 2.4463927) with tilt (-6.3123448e-09 2.5915724e-06 -3.1421851e-08) triclinic box = (-3.0926756 -1.7855572 -2.4463927) to (3.0926756 1.7855572 2.4463927) with tilt (-6.3123448e-09 2.5922208e-06 -3.1421851e-08) triclinic box = (-3.0926756 -1.7855572 -2.4463927) to (3.0926756 1.7855572 2.4463927) with tilt (-6.3123448e-09 2.5922208e-06 -3.1429713e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109922 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012190217 estimated relative force accuracy = 3.6710478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.025378308 -4.3281358 1786.2309 1786.1834 1463.1352 -0.0059422595 -0.0099246433 -0.0034738312 -99.809184 1762.8729 1762.826 1444.0021 -0.0058645542 -0.0097948614 -0.0034284048 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934491 -1.7855572 -2.4463927) to (3.0934491 1.7855572 2.4463927) with tilt (-6.3123448e-09 2.5922208e-06 -3.1429713e-08) triclinic box = (-3.0934491 -1.7860039 -2.4463927) to (3.0934491 1.7860039 2.4463927) with tilt (-6.3123448e-09 2.5922208e-06 -3.1429713e-08) triclinic box = (-3.0934491 -1.7860039 -2.4470046) to (3.0934491 1.7860039 2.4470046) with tilt (-6.3123448e-09 2.5922208e-06 -3.1429713e-08) triclinic box = (-3.0934491 -1.7860039 -2.4470046) to (3.0934491 1.7860039 2.4470046) with tilt (-6.3139237e-09 2.5922208e-06 -3.1429713e-08) triclinic box = (-3.0934491 -1.7860039 -2.4470046) to (3.0934491 1.7860039 2.4470046) with tilt (-6.3139237e-09 2.5928692e-06 -3.1429713e-08) triclinic box = (-3.0934491 -1.7860039 -2.4470046) to (3.0934491 1.7860039 2.4470046) with tilt (-6.3139237e-09 2.5928692e-06 -3.1437574e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098043 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012194442 estimated relative force accuracy = 3.67232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.014275503 -4.3281412 887.30521 887.31548 168.23645 -0.00033841403 -0.0184646 0.0095076713 -99.809307 875.70215 875.71229 166.03646 -0.00033398868 -0.018223143 0.009383342 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942227 -1.7860039 -2.4470046) to (3.0942227 1.7860039 2.4470046) with tilt (-6.3139237e-09 2.5928692e-06 -3.1437574e-08) triclinic box = (-3.0942227 -1.7864505 -2.4470046) to (3.0942227 1.7864505 2.4470046) with tilt (-6.3139237e-09 2.5928692e-06 -3.1437574e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3139237e-09 2.5928692e-06 -3.1437574e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5928692e-06 -3.1437574e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1437574e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096866 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198674 estimated relative force accuracy = 3.6735944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.0037215516 -4.3281439 -7.665886 -7.6691837 -1123.4122 -0.00018989844 -0.027029474 -0.0023420366 -99.80937 -7.5656413 -7.5688959 -1108.7216 -0.00018741519 -0.026676017 -0.0023114104 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0949962 -1.7864505 -2.4476165) to (3.0949962 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0949962 -1.7868971 -2.4476165) to (3.0949962 1.7868971 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0949962 -1.7868971 -2.4482284) to (3.0949962 1.7868971 2.4482284) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0949962 -1.7868971 -2.4482284) to (3.0949962 1.7868971 2.4482284) with tilt (-6.3170814e-09 2.5935176e-06 -3.1445435e-08) triclinic box = (-3.0949962 -1.7868971 -2.4482284) to (3.0949962 1.7868971 2.4482284) with tilt (-6.3170814e-09 2.5941659e-06 -3.1445435e-08) triclinic box = (-3.0949962 -1.7868971 -2.4482284) to (3.0949962 1.7868971 2.4482284) with tilt (-6.3170814e-09 2.5941659e-06 -3.1453297e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109569 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202913 estimated relative force accuracy = 3.6748709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.0079298783 -4.3281385 -897.52936 -897.57907 -2410.8192 0.00091104591 -0.0016628112 0.0030291367 -99.809245 -885.79261 -885.84167 -2379.2936 0.00089913241 -0.0016410671 0.0029895255 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957698 -1.7868971 -2.4482284) to (3.0957698 1.7868971 2.4482284) with tilt (-6.3170814e-09 2.5941659e-06 -3.1453297e-08) triclinic box = (-3.0957698 -1.7873437 -2.4482284) to (3.0957698 1.7873437 2.4482284) with tilt (-6.3170814e-09 2.5941659e-06 -3.1453297e-08) triclinic box = (-3.0957698 -1.7873437 -2.4488403) to (3.0957698 1.7873437 2.4488403) with tilt (-6.3170814e-09 2.5941659e-06 -3.1453297e-08) triclinic box = (-3.0957698 -1.7873437 -2.4488403) to (3.0957698 1.7873437 2.4488403) with tilt (-6.3186603e-09 2.5941659e-06 -3.1453297e-08) triclinic box = (-3.0957698 -1.7873437 -2.4488403) to (3.0957698 1.7873437 2.4488403) with tilt (-6.3186603e-09 2.5948143e-06 -3.1453297e-08) triclinic box = (-3.0957698 -1.7873437 -2.4488403) to (3.0957698 1.7873437 2.4488403) with tilt (-6.3186603e-09 2.5948143e-06 -3.1461158e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094513 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012207158 estimated relative force accuracy = 3.6761494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.019031052 -4.3281276 -1782.9296 -1782.9313 -3692.6639 0.0042908465 -0.02708367 0.010152284 -99.808994 -1759.6147 -1759.6164 -3644.376 0.0042347362 -0.026729504 0.010019525 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965434 -1.7873437 -2.4488403) to (3.0965434 1.7873437 2.4488403) with tilt (-6.3186603e-09 2.5948143e-06 -3.1461158e-08) triclinic box = (-3.0965434 -1.7877903 -2.4488403) to (3.0965434 1.7877903 2.4488403) with tilt (-6.3186603e-09 2.5948143e-06 -3.1461158e-08) triclinic box = (-3.0965434 -1.7877903 -2.4494522) to (3.0965434 1.7877903 2.4494522) with tilt (-6.3186603e-09 2.5948143e-06 -3.1461158e-08) triclinic box = (-3.0965434 -1.7877903 -2.4494522) to (3.0965434 1.7877903 2.4494522) with tilt (-6.3202392e-09 2.5948143e-06 -3.1461158e-08) triclinic box = (-3.0965434 -1.7877903 -2.4494522) to (3.0965434 1.7877903 2.4494522) with tilt (-6.3202392e-09 2.5954627e-06 -3.1461158e-08) triclinic box = (-3.0965434 -1.7877903 -2.4494522) to (3.0965434 1.7877903 2.4494522) with tilt (-6.3202392e-09 2.5954627e-06 -3.1469019e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093336 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012211411 estimated relative force accuracy = 3.6774301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.030132447 -4.3281123 -2663.7017 -2663.6988 -4971.8275 0.0010387515 -0.019735451 0.0081009553 -99.808642 -2628.8692 -2628.8663 -4906.8122 0.001025168 -0.019477376 0.0079950212 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973169 -1.7877903 -2.4494522) to (3.0973169 1.7877903 2.4494522) with tilt (-6.3202392e-09 2.5954627e-06 -3.1469019e-08) triclinic box = (-3.0973169 -1.7882369 -2.4494522) to (3.0973169 1.7882369 2.4494522) with tilt (-6.3202392e-09 2.5954627e-06 -3.1469019e-08) triclinic box = (-3.0973169 -1.7882369 -2.4500641) to (3.0973169 1.7882369 2.4500641) with tilt (-6.3202392e-09 2.5954627e-06 -3.1469019e-08) triclinic box = (-3.0973169 -1.7882369 -2.4500641) to (3.0973169 1.7882369 2.4500641) with tilt (-6.321818e-09 2.5954627e-06 -3.1469019e-08) triclinic box = (-3.0973169 -1.7882369 -2.4500641) to (3.0973169 1.7882369 2.4500641) with tilt (-6.321818e-09 2.5961111e-06 -3.1469019e-08) triclinic box = (-3.0973169 -1.7882369 -2.4500641) to (3.0973169 1.7882369 2.4500641) with tilt (-6.321818e-09 2.5961111e-06 -3.1476881e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109216 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001221567 estimated relative force accuracy = 3.6787128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.041232754 -4.3280835 -3536.2444 -3536.2509 -6243.6878 0.0023728654 -0.045038425 0.0071644222 -99.807977 -3490.0019 -3490.0083 -6162.0408 0.0023418361 -0.04444947 0.007070735 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0980905 -1.7882369 -2.4500641) to (3.0980905 1.7882369 2.4500641) with tilt (-6.321818e-09 2.5961111e-06 -3.1476881e-08) triclinic box = (-3.0980905 -1.7886835 -2.4500641) to (3.0980905 1.7886835 2.4500641) with tilt (-6.321818e-09 2.5961111e-06 -3.1476881e-08) triclinic box = (-3.0980905 -1.7886835 -2.450676) to (3.0980905 1.7886835 2.450676) with tilt (-6.321818e-09 2.5961111e-06 -3.1476881e-08) triclinic box = (-3.0980905 -1.7886835 -2.450676) to (3.0980905 1.7886835 2.450676) with tilt (-6.3233969e-09 2.5961111e-06 -3.1476881e-08) triclinic box = (-3.0980905 -1.7886835 -2.450676) to (3.0980905 1.7886835 2.450676) with tilt (-6.3233969e-09 2.5967595e-06 -3.1476881e-08) triclinic box = (-3.0980905 -1.7886835 -2.450676) to (3.0980905 1.7886835 2.450676) with tilt (-6.3233969e-09 2.5967595e-06 -3.1484742e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090984 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219937 estimated relative force accuracy = 3.6799976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.052332936 -4.3280581 -4408.0425 -4408.0285 -7513.7372 -0.008822939 -0.014324453 0.0058778988 -99.807391 -4350.3997 -4350.3858 -7415.4821 -0.0087075638 -0.014137136 0.0058010351 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.098864 -1.7886835 -2.450676) to (3.098864 1.7886835 2.450676) with tilt (-6.3233969e-09 2.5967595e-06 -3.1484742e-08) triclinic box = (-3.098864 -1.7891301 -2.450676) to (3.098864 1.7891301 2.450676) with tilt (-6.3233969e-09 2.5967595e-06 -3.1484742e-08) triclinic box = (-3.098864 -1.7891301 -2.4512879) to (3.098864 1.7891301 2.4512879) with tilt (-6.3233969e-09 2.5967595e-06 -3.1484742e-08) triclinic box = (-3.098864 -1.7891301 -2.4512879) to (3.098864 1.7891301 2.4512879) with tilt (-6.3249758e-09 2.5967595e-06 -3.1484742e-08) triclinic box = (-3.098864 -1.7891301 -2.4512879) to (3.098864 1.7891301 2.4512879) with tilt (-6.3249758e-09 2.5974078e-06 -3.1484742e-08) triclinic box = (-3.098864 -1.7891301 -2.4512879) to (3.098864 1.7891301 2.4512879) with tilt (-6.3249758e-09 2.5974078e-06 -3.1492603e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089808 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001222421 estimated relative force accuracy = 3.6812845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.063430836 -4.3280257 -5275.2291 -5275.2408 -8779.924 0.00085860675 0.0022490356 0.005098988 -99.806644 -5206.2463 -5206.2579 -8665.1113 0.00084737898 0.0022196256 0.0050323099 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0996376 -1.7891301 -2.4512879) to (3.0996376 1.7891301 2.4512879) with tilt (-6.3249758e-09 2.5974078e-06 -3.1492603e-08) triclinic box = (-3.0996376 -1.7895768 -2.4512879) to (3.0996376 1.7895768 2.4512879) with tilt (-6.3249758e-09 2.5974078e-06 -3.1492603e-08) triclinic box = (-3.0996376 -1.7895768 -2.4518998) to (3.0996376 1.7895768 2.4518998) with tilt (-6.3249758e-09 2.5974078e-06 -3.1492603e-08) triclinic box = (-3.0996376 -1.7895768 -2.4518998) to (3.0996376 1.7895768 2.4518998) with tilt (-6.3265547e-09 2.5974078e-06 -3.1492603e-08) triclinic box = (-3.0996376 -1.7895768 -2.4518998) to (3.0996376 1.7895768 2.4518998) with tilt (-6.3265547e-09 2.5980562e-06 -3.1492603e-08) triclinic box = (-3.0996376 -1.7895768 -2.4518998) to (3.0996376 1.7895768 2.4518998) with tilt (-6.3265547e-09 2.5980562e-06 -3.1500465e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088632 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001222849 estimated relative force accuracy = 3.6825735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.074529514 -4.3279932 -6138.189 -6138.1999 -10042.135 -0.0051934403 -0.023413699 0.0010623388 -99.805896 -6057.9215 -6057.9323 -9910.8165 -0.0051255271 -0.023107524 0.0010484468 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004111 -1.7895768 -2.4518998) to (3.1004111 1.7895768 2.4518998) with tilt (-6.3265547e-09 2.5980562e-06 -3.1500465e-08) triclinic box = (-3.1004111 -1.7900234 -2.4518998) to (3.1004111 1.7900234 2.4518998) with tilt (-6.3265547e-09 2.5980562e-06 -3.1500465e-08) triclinic box = (-3.1004111 -1.7900234 -2.4525117) to (3.1004111 1.7900234 2.4525117) with tilt (-6.3265547e-09 2.5980562e-06 -3.1500465e-08) triclinic box = (-3.1004111 -1.7900234 -2.4525117) to (3.1004111 1.7900234 2.4525117) with tilt (-6.3281335e-09 2.5980562e-06 -3.1500465e-08) triclinic box = (-3.1004111 -1.7900234 -2.4525117) to (3.1004111 1.7900234 2.4525117) with tilt (-6.3281335e-09 2.5987046e-06 -3.1500465e-08) triclinic box = (-3.1004111 -1.7900234 -2.4525117) to (3.1004111 1.7900234 2.4525117) with tilt (-6.3281335e-09 2.5987046e-06 -3.1508326e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087456 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012232777 estimated relative force accuracy = 3.6838646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.085628635 -4.3279527 -6996.4264 -6996.414 -11300.538 0.0042362102 -0.01514466 -0.012391796 -99.804961 -6904.936 -6904.9238 -11152.764 0.0041808144 -0.014946617 -0.012229752 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1011847 -1.7900234 -2.4525117) to (3.1011847 1.7900234 2.4525117) with tilt (-6.3281335e-09 2.5987046e-06 -3.1508326e-08) triclinic box = (-3.1011847 -1.79047 -2.4525117) to (3.1011847 1.79047 2.4525117) with tilt (-6.3281335e-09 2.5987046e-06 -3.1508326e-08) triclinic box = (-3.1011847 -1.79047 -2.4531236) to (3.1011847 1.79047 2.4531236) with tilt (-6.3281335e-09 2.5987046e-06 -3.1508326e-08) triclinic box = (-3.1011847 -1.79047 -2.4531236) to (3.1011847 1.79047 2.4531236) with tilt (-6.3297124e-09 2.5987046e-06 -3.1508326e-08) triclinic box = (-3.1011847 -1.79047 -2.4531236) to (3.1011847 1.79047 2.4531236) with tilt (-6.3297124e-09 2.599353e-06 -3.1508326e-08) triclinic box = (-3.1011847 -1.79047 -2.4531236) to (3.1011847 1.79047 2.4531236) with tilt (-6.3297124e-09 2.599353e-06 -3.1516188e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086281 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012237072 estimated relative force accuracy = 3.6851578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.096724363 -4.3279051 -7850.1619 -7850.1634 -12553.832 -0.00042844641 -0.012575986 0.0015988317 -99.803862 -7747.5074 -7747.5089 -12389.669 -0.00042284373 -0.012411533 0.0015779242 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019582 -1.79047 -2.4531236) to (3.1019582 1.79047 2.4531236) with tilt (-6.3297124e-09 2.599353e-06 -3.1516188e-08) triclinic box = (-3.1019582 -1.7909166 -2.4531236) to (3.1019582 1.7909166 2.4531236) with tilt (-6.3297124e-09 2.599353e-06 -3.1516188e-08) triclinic box = (-3.1019582 -1.7909166 -2.4537355) to (3.1019582 1.7909166 2.4537355) with tilt (-6.3297124e-09 2.599353e-06 -3.1516188e-08) triclinic box = (-3.1019582 -1.7909166 -2.4537355) to (3.1019582 1.7909166 2.4537355) with tilt (-6.3312913e-09 2.599353e-06 -3.1516188e-08) triclinic box = (-3.1019582 -1.7909166 -2.4537355) to (3.1019582 1.7909166 2.4537355) with tilt (-6.3312913e-09 2.6000014e-06 -3.1516188e-08) triclinic box = (-3.1019582 -1.7909166 -2.4537355) to (3.1019582 1.7909166 2.4537355) with tilt (-6.3312913e-09 2.6000014e-06 -3.1524049e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085105 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012241373 estimated relative force accuracy = 3.686453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.10782154 -4.3278568 -8699.9634 -8699.9719 -13803.731 1.9504051e-05 -0.0066790379 -0.003134365 -99.80275 -8586.1963 -8586.2047 -13623.224 1.9249001e-05 -0.0065916979 -0.0030933777 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027318 -1.7909166 -2.4537355) to (3.1027318 1.7909166 2.4537355) with tilt (-6.3312913e-09 2.6000014e-06 -3.1524049e-08) triclinic box = (-3.1027318 -1.7913632 -2.4537355) to (3.1027318 1.7913632 2.4537355) with tilt (-6.3312913e-09 2.6000014e-06 -3.1524049e-08) triclinic box = (-3.1027318 -1.7913632 -2.4543474) to (3.1027318 1.7913632 2.4543474) with tilt (-6.3312913e-09 2.6000014e-06 -3.1524049e-08) triclinic box = (-3.1027318 -1.7913632 -2.4543474) to (3.1027318 1.7913632 2.4543474) with tilt (-6.3328702e-09 2.6000014e-06 -3.1524049e-08) triclinic box = (-3.1027318 -1.7913632 -2.4543474) to (3.1027318 1.7913632 2.4543474) with tilt (-6.3328702e-09 2.6006497e-06 -3.1524049e-08) triclinic box = (-3.1027318 -1.7913632 -2.4543474) to (3.1027318 1.7913632 2.4543474) with tilt (-6.3328702e-09 2.6006497e-06 -3.153191e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108393 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012245681 estimated relative force accuracy = 3.6877504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.11891862 -4.3278008 -9544.688 -9544.7266 -15050.168 0.00010578546 -0.030094209 0.00095726693 -99.801458 -9419.8747 -9419.9128 -14853.361 0.00010440213 -0.029700675 0.00094474901 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035054 -1.7913632 -2.4543474) to (3.1035054 1.7913632 2.4543474) with tilt (-6.3328702e-09 2.6006497e-06 -3.153191e-08) triclinic box = (-3.1035054 -1.7918098 -2.4543474) to (3.1035054 1.7918098 2.4543474) with tilt (-6.3328702e-09 2.6006497e-06 -3.153191e-08) triclinic box = (-3.1035054 -1.7918098 -2.4549593) to (3.1035054 1.7918098 2.4549593) with tilt (-6.3328702e-09 2.6006497e-06 -3.153191e-08) triclinic box = (-3.1035054 -1.7918098 -2.4549593) to (3.1035054 1.7918098 2.4549593) with tilt (-6.334449e-09 2.6006497e-06 -3.153191e-08) triclinic box = (-3.1035054 -1.7918098 -2.4549593) to (3.1035054 1.7918098 2.4549593) with tilt (-6.334449e-09 2.6012981e-06 -3.153191e-08) triclinic box = (-3.1035054 -1.7918098 -2.4549593) to (3.1035054 1.7918098 2.4549593) with tilt (-6.334449e-09 2.6012981e-06 -3.1539772e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082755 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249996 estimated relative force accuracy = 3.6890498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.13001427 -4.32774 -10385.431 -10385.479 -16291.497 0.00096807745 -0.022561186 0.0016530102 -99.800055 -10249.623 -10249.671 -16078.457 0.00095541816 -0.02226616 0.0016313943 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042789 -1.7918098 -2.4549593) to (3.1042789 1.7918098 2.4549593) with tilt (-6.334449e-09 2.6012981e-06 -3.1539772e-08) triclinic box = (-3.1042789 -1.7922564 -2.4549593) to (3.1042789 1.7922564 2.4549593) with tilt (-6.334449e-09 2.6012981e-06 -3.1539772e-08) triclinic box = (-3.1042789 -1.7922564 -2.4555712) to (3.1042789 1.7922564 2.4555712) with tilt (-6.334449e-09 2.6012981e-06 -3.1539772e-08) triclinic box = (-3.1042789 -1.7922564 -2.4555712) to (3.1042789 1.7922564 2.4555712) with tilt (-6.3360279e-09 2.6012981e-06 -3.1539772e-08) triclinic box = (-3.1042789 -1.7922564 -2.4555712) to (3.1042789 1.7922564 2.4555712) with tilt (-6.3360279e-09 2.6019465e-06 -3.1539772e-08) triclinic box = (-3.1042789 -1.7922564 -2.4555712) to (3.1042789 1.7922564 2.4555712) with tilt (-6.3360279e-09 2.6019465e-06 -3.1547633e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108158 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012254317 estimated relative force accuracy = 3.6903513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.14110758 -4.3276734 -11221.101 -11221.067 -17529.057 0.0019079603 -0.014892627 -0.01427501 -99.798521 -11074.365 -11074.332 -17299.834 0.0018830104 -0.01469788 -0.01408834 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050525 -1.7922564 -2.4555712) to (3.1050525 1.7922564 2.4555712) with tilt (-6.3360279e-09 2.6019465e-06 -3.1547633e-08) triclinic box = (-3.1050525 -1.792703 -2.4555712) to (3.1050525 1.792703 2.4555712) with tilt (-6.3360279e-09 2.6019465e-06 -3.1547633e-08) triclinic box = (-3.1050525 -1.792703 -2.4561831) to (3.1050525 1.792703 2.4561831) with tilt (-6.3360279e-09 2.6019465e-06 -3.1547633e-08) triclinic box = (-3.1050525 -1.792703 -2.4561831) to (3.1050525 1.792703 2.4561831) with tilt (-6.3376068e-09 2.6019465e-06 -3.1547633e-08) triclinic box = (-3.1050525 -1.792703 -2.4561831) to (3.1050525 1.792703 2.4561831) with tilt (-6.3376068e-09 2.6025949e-06 -3.1547633e-08) triclinic box = (-3.1050525 -1.792703 -2.4561831) to (3.1050525 1.792703 2.4561831) with tilt (-6.3376068e-09 2.6025949e-06 -3.1555494e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080405 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012258646 estimated relative force accuracy = 3.6916549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.15220288 -4.3276036 -12053.362 -12053.368 -18763.28 0.0038832468 0.0065043232 0.0096275362 -99.796911 -11895.743 -11895.749 -18517.918 0.0038324666 0.0064192679 0.0095016395 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.105826 -1.792703 -2.4561831) to (3.105826 1.792703 2.4561831) with tilt (-6.3376068e-09 2.6025949e-06 -3.1555494e-08) triclinic box = (-3.105826 -1.7931497 -2.4561831) to (3.105826 1.7931497 2.4561831) with tilt (-6.3376068e-09 2.6025949e-06 -3.1555494e-08) triclinic box = (-3.105826 -1.7931497 -2.456795) to (3.105826 1.7931497 2.456795) with tilt (-6.3376068e-09 2.6025949e-06 -3.1555494e-08) triclinic box = (-3.105826 -1.7931497 -2.456795) to (3.105826 1.7931497 2.456795) with tilt (-6.3391857e-09 2.6025949e-06 -3.1555494e-08) triclinic box = (-3.105826 -1.7931497 -2.456795) to (3.105826 1.7931497 2.456795) with tilt (-6.3391857e-09 2.6032433e-06 -3.1555494e-08) triclinic box = (-3.105826 -1.7931497 -2.456795) to (3.105826 1.7931497 2.456795) with tilt (-6.3391857e-09 2.6032433e-06 -3.1563356e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107923 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262982 estimated relative force accuracy = 3.6929606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.16329757 -4.327531 -12880.996 -12881.002 -19993.388 -0.0018290861 -0.015368253 -0.004738547 -99.795236 -12712.554 -12712.561 -19731.939 -0.0018051676 -0.015167286 -0.0046765822 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1065996 -1.7931497 -2.456795) to (3.1065996 1.7931497 2.456795) with tilt (-6.3391857e-09 2.6032433e-06 -3.1563356e-08) triclinic box = (-3.1065996 -1.7935963 -2.456795) to (3.1065996 1.7935963 2.456795) with tilt (-6.3391857e-09 2.6032433e-06 -3.1563356e-08) triclinic box = (-3.1065996 -1.7935963 -2.4574069) to (3.1065996 1.7935963 2.4574069) with tilt (-6.3391857e-09 2.6032433e-06 -3.1563356e-08) triclinic box = (-3.1065996 -1.7935963 -2.4574069) to (3.1065996 1.7935963 2.4574069) with tilt (-6.3407645e-09 2.6032433e-06 -3.1563356e-08) triclinic box = (-3.1065996 -1.7935963 -2.4574069) to (3.1065996 1.7935963 2.4574069) with tilt (-6.3407645e-09 2.6038916e-06 -3.1563356e-08) triclinic box = (-3.1065996 -1.7935963 -2.4574069) to (3.1065996 1.7935963 2.4574069) with tilt (-6.3407645e-09 2.6038916e-06 -3.1571217e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078056 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012267324 estimated relative force accuracy = 3.6942683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.17438994 -4.3274472 -13703.902 -13703.938 -21218.437 0.0058257884 -0.020970018 -0.0011414776 -99.793304 -13524.7 -13524.736 -20940.969 0.0057496062 -0.020695799 -0.0011265508 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1073731 -1.7935963 -2.4574069) to (3.1073731 1.7935963 2.4574069) with tilt (-6.3407645e-09 2.6038916e-06 -3.1571217e-08) triclinic box = (-3.1073731 -1.7940429 -2.4574069) to (3.1073731 1.7940429 2.4574069) with tilt (-6.3407645e-09 2.6038916e-06 -3.1571217e-08) triclinic box = (-3.1073731 -1.7940429 -2.4580188) to (3.1073731 1.7940429 2.4580188) with tilt (-6.3407645e-09 2.6038916e-06 -3.1571217e-08) triclinic box = (-3.1073731 -1.7940429 -2.4580188) to (3.1073731 1.7940429 2.4580188) with tilt (-6.3423434e-09 2.6038916e-06 -3.1571217e-08) triclinic box = (-3.1073731 -1.7940429 -2.4580188) to (3.1073731 1.7940429 2.4580188) with tilt (-6.3423434e-09 2.60454e-06 -3.1571217e-08) triclinic box = (-3.1073731 -1.7940429 -2.4580188) to (3.1073731 1.7940429 2.4580188) with tilt (-6.3423434e-09 2.60454e-06 -3.1579078e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076881 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012271674 estimated relative force accuracy = 3.6955782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.18548196 -4.3273623 -14523.318 -14523.316 -22440.7 0.0026963948 -0.010221586 0.0078652706 -99.791345 -14333.4 -14333.398 -22147.249 0.0026611348 -0.010087921 0.0077624185 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1081467 -1.7940429 -2.4580188) to (3.1081467 1.7940429 2.4580188) with tilt (-6.3423434e-09 2.60454e-06 -3.1579078e-08) triclinic box = (-3.1081467 -1.7944895 -2.4580188) to (3.1081467 1.7944895 2.4580188) with tilt (-6.3423434e-09 2.60454e-06 -3.1579078e-08) triclinic box = (-3.1081467 -1.7944895 -2.4586307) to (3.1081467 1.7944895 2.4586307) with tilt (-6.3423434e-09 2.60454e-06 -3.1579078e-08) triclinic box = (-3.1081467 -1.7944895 -2.4586307) to (3.1081467 1.7944895 2.4586307) with tilt (-6.3439223e-09 2.60454e-06 -3.1579078e-08) triclinic box = (-3.1081467 -1.7944895 -2.4586307) to (3.1081467 1.7944895 2.4586307) with tilt (-6.3439223e-09 2.6051884e-06 -3.1579078e-08) triclinic box = (-3.1081467 -1.7944895 -2.4586307) to (3.1081467 1.7944895 2.4586307) with tilt (-6.3439223e-09 2.6051884e-06 -3.158694e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075707 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227603 estimated relative force accuracy = 3.6968901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.19657551 -4.327275 -15338.106 -15338.081 -23659.211 0.00066144668 -0.037243963 0.0074804537 -99.789332 -15137.534 -15137.509 -23349.826 0.00065279712 -0.036756934 0.0073826338 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1089202 -1.7944895 -2.4586307) to (3.1089202 1.7944895 2.4586307) with tilt (-6.3439223e-09 2.6051884e-06 -3.158694e-08) triclinic box = (-3.1089202 -1.7949361 -2.4586307) to (3.1089202 1.7949361 2.4586307) with tilt (-6.3439223e-09 2.6051884e-06 -3.158694e-08) triclinic box = (-3.1089202 -1.7949361 -2.4592426) to (3.1089202 1.7949361 2.4592426) with tilt (-6.3439223e-09 2.6051884e-06 -3.158694e-08) triclinic box = (-3.1089202 -1.7949361 -2.4592426) to (3.1089202 1.7949361 2.4592426) with tilt (-6.3455012e-09 2.6051884e-06 -3.158694e-08) triclinic box = (-3.1089202 -1.7949361 -2.4592426) to (3.1089202 1.7949361 2.4592426) with tilt (-6.3455012e-09 2.6058368e-06 -3.158694e-08) triclinic box = (-3.1089202 -1.7949361 -2.4592426) to (3.1089202 1.7949361 2.4592426) with tilt (-6.3455012e-09 2.6058368e-06 -3.1594801e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074533 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012280394 estimated relative force accuracy = 3.6982041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.20766655 -4.3271773 -16148.231 -16148.23 -24872.593 0.0014765537 -0.015325388 0.0059452578 -99.78708 -15937.065 -15937.064 -24547.341 0.0014572452 -0.015124982 0.0058675133 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1096938 -1.7949361 -2.4592426) to (3.1096938 1.7949361 2.4592426) with tilt (-6.3455012e-09 2.6058368e-06 -3.1594801e-08) triclinic box = (-3.1096938 -1.7953827 -2.4592426) to (3.1096938 1.7953827 2.4592426) with tilt (-6.3455012e-09 2.6058368e-06 -3.1594801e-08) triclinic box = (-3.1096938 -1.7953827 -2.4598545) to (3.1096938 1.7953827 2.4598545) with tilt (-6.3455012e-09 2.6058368e-06 -3.1594801e-08) triclinic box = (-3.1096938 -1.7953827 -2.4598545) to (3.1096938 1.7953827 2.4598545) with tilt (-6.34708e-09 2.6058368e-06 -3.1594801e-08) triclinic box = (-3.1096938 -1.7953827 -2.4598545) to (3.1096938 1.7953827 2.4598545) with tilt (-6.34708e-09 2.6064851e-06 -3.1594801e-08) triclinic box = (-3.1096938 -1.7953827 -2.4598545) to (3.1096938 1.7953827 2.4598545) with tilt (-6.34708e-09 2.6064851e-06 -3.1602662e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073359 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012284764 estimated relative force accuracy = 3.6995202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 841 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0.21875669 -4.3270769 -16954.667 -16954.701 -26082.671 0.0011705528 -0.029635713 0.0024677211 -99.784764 -16732.955 -16732.989 -25741.595 0.0011552458 -0.029248174 0.0024354514 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 374.61871276539829978 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0942227 -1.7953827 -2.4598545) to (3.0942227 1.7953827 2.4598545) with tilt (-6.34708e-09 2.6064851e-06 -3.1602662e-08) triclinic box = (-3.0942227 -1.7864505 -2.4598545) to (3.0942227 1.7864505 2.4598545) with tilt (-6.34708e-09 2.6064851e-06 -3.1602662e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.34708e-09 2.6064851e-06 -3.1602662e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.6064851e-06 -3.1602662e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1602662e-08) triclinic box = (-3.0942227 -1.7864505 -2.4476165) to (3.0942227 1.7864505 2.4476165) with tilt (-6.3155025e-09 2.5935176e-06 -3.1445435e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096866 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012198674 estimated relative force accuracy = 3.6735944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 841 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 841 0 -4.3281439 -7.665886 -7.6691837 -1123.4122 -0.00018989947 -0.027029466 -0.0023420381 -99.80937 -7.5656413 -7.5688959 -1108.7216 -0.00018741621 -0.026676009 -0.0023114119 844 0 -4.3281445 105.40576 105.41198 -606.19557 0.0019862875 0.0053832452 0.0059622126 -99.809383 104.0274 104.03353 -598.26851 0.0019603134 0.0053128499 0.0058842463 Loop time of 0.00705449 on 1 procs for 3 steps with 10 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8093698994908 -99.8093832592975 -99.8093832592975 Force two-norm initial, final = 1.7528514 0.97506647 Force max component initial, final = 1.75277 0.94701495 Final line search alpha, max atom move = 1.0312007e-07 9.765625e-08 Iterations, force evaluations = 3 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015537 | 0.0015537 | 0.0015537 | 0.0 | 22.02 Bond | 4.877e-06 | 4.877e-06 | 4.877e-06 | 0.0 | 0.07 Kspace | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 27.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.032e-06 | 2.032e-06 | 2.032e-06 | 0.0 | 0.03 Other | | 0.003398 | | | 48.17 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31097098 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197801 estimated relative force accuracy = 3.6733317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 844 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 844 0.0094140388 -4.3281445 105.40539 105.41161 -607.88007 0.0019862766 0.0053292764 0.0059630989 -99.809383 104.02703 104.03317 -599.93099 0.0019603026 0.0052595869 0.005885121 858 0.0041331149 -4.3281449 14.601798 14.608714 -1074.2563 -0.00036267043 -0.020952425 -0.0021816491 -99.809394 14.410854 14.41768 -1060.2085 -0.00035792789 -0.020678436 -0.0021531202 Loop time of 0.00381606 on 1 procs for 14 steps with 10 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8093832628526 -99.8093983796451 -99.809393987119 Force two-norm initial, final = 0.43555047 0.22935481 Force max component initial, final = 0.21709289 0.095311894 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015522 | 0.0015522 | 0.0015522 | 0.0 | 40.67 Bond | 4.837e-06 | 4.837e-06 | 4.837e-06 | 0.0 | 0.13 Kspace | 0.0020329 | 0.0020329 | 0.0020329 | 0.0 | 53.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017826 | 0.00017826 | 0.00017826 | 0.0 | 4.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.794e-05 | | | 1.26 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 29 =========================== Changing box ... triclinic box = (-3.0787649 -1.7864582 -2.4472493) to (3.0787649 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0787649 -1.7775259 -2.4472493) to (3.0787649 1.7775259 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0787649 -1.7775259 -2.4350131) to (3.0787649 1.7775259 2.4350131) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0787649 -1.7775259 -2.4350131) to (3.0787649 1.7775259 2.4350131) with tilt (-7.6190577e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0787649 -1.7775259 -2.4350131) to (3.0787649 1.7775259 2.4350131) with tilt (-7.6190577e-09 2.548965e-06 -3.1343646e-08) triclinic box = (-3.0787649 -1.7775259 -2.4350131) to (3.0787649 1.7775259 2.4350131) with tilt (-7.6190577e-09 2.548965e-06 -3.1186927e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31120666 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012114523 estimated relative force accuracy = 3.6482527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.22493607 -4.3271378 18810.375 18810.333 25579.737 -0.00071410508 -0.031284077 0.0021835934 -99.78617 18564.397 18564.355 25245.237 -0.00070476692 -0.030874984 0.0021550391 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795384 -1.7775259 -2.4350131) to (3.0795384 1.7775259 2.4350131) with tilt (-7.6190577e-09 2.548965e-06 -3.1186927e-08) triclinic box = (-3.0795384 -1.7779725 -2.4350131) to (3.0795384 1.7779725 2.4350131) with tilt (-7.6190577e-09 2.548965e-06 -3.1186927e-08) triclinic box = (-3.0795384 -1.7779725 -2.4356249) to (3.0795384 1.7779725 2.4356249) with tilt (-7.6190577e-09 2.548965e-06 -3.1186927e-08) triclinic box = (-3.0795384 -1.7779725 -2.4356249) to (3.0795384 1.7779725 2.4356249) with tilt (-7.6209721e-09 2.548965e-06 -3.1186927e-08) triclinic box = (-3.0795384 -1.7779725 -2.4356249) to (3.0795384 1.7779725 2.4356249) with tilt (-7.6209721e-09 2.5496055e-06 -3.1186927e-08) triclinic box = (-3.0795384 -1.7779725 -2.4356249) to (3.0795384 1.7779725 2.4356249) with tilt (-7.6209721e-09 2.5496055e-06 -3.1194763e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31119486 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012118621 estimated relative force accuracy = 3.6494866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.21382252 -4.3272194 17832.766 17832.766 24206.695 -0.0019065243 -0.027934916 0.0046487756 -99.788052 17599.572 17599.571 23890.151 -0.0018815932 -0.027569619 0.0045879848 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.080312 -1.7779725 -2.4356249) to (3.080312 1.7779725 2.4356249) with tilt (-7.6209721e-09 2.5496055e-06 -3.1194763e-08) triclinic box = (-3.080312 -1.7784191 -2.4356249) to (3.080312 1.7784191 2.4356249) with tilt (-7.6209721e-09 2.5496055e-06 -3.1194763e-08) triclinic box = (-3.080312 -1.7784191 -2.4362367) to (3.080312 1.7784191 2.4362367) with tilt (-7.6209721e-09 2.5496055e-06 -3.1194763e-08) triclinic box = (-3.080312 -1.7784191 -2.4362367) to (3.080312 1.7784191 2.4362367) with tilt (-7.6228864e-09 2.5496055e-06 -3.1194763e-08) triclinic box = (-3.080312 -1.7784191 -2.4362367) to (3.080312 1.7784191 2.4362367) with tilt (-7.6228864e-09 2.5502459e-06 -3.1194763e-08) triclinic box = (-3.080312 -1.7784191 -2.4362367) to (3.080312 1.7784191 2.4362367) with tilt (-7.6228864e-09 2.5502459e-06 -3.1202599e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118306 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012122725 estimated relative force accuracy = 3.6507227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.20270822 -4.3273159 16851.275 16851.273 22836.564 -0.0075385541 -0.031411574 0.00110975 -99.790275 16630.915 16630.914 22537.936 -0.0074399744 -0.031000814 0.0010952381 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810856 -1.7784191 -2.4362367) to (3.0810856 1.7784191 2.4362367) with tilt (-7.6228864e-09 2.5502459e-06 -3.1202599e-08) triclinic box = (-3.0810856 -1.7788657 -2.4362367) to (3.0810856 1.7788657 2.4362367) with tilt (-7.6228864e-09 2.5502459e-06 -3.1202599e-08) triclinic box = (-3.0810856 -1.7788657 -2.4368485) to (3.0810856 1.7788657 2.4368485) with tilt (-7.6228864e-09 2.5502459e-06 -3.1202599e-08) triclinic box = (-3.0810856 -1.7788657 -2.4368485) to (3.0810856 1.7788657 2.4368485) with tilt (-7.6248007e-09 2.5502459e-06 -3.1202599e-08) triclinic box = (-3.0810856 -1.7788657 -2.4368485) to (3.0810856 1.7788657 2.4368485) with tilt (-7.6248007e-09 2.5508864e-06 -3.1202599e-08) triclinic box = (-3.0810856 -1.7788657 -2.4368485) to (3.0810856 1.7788657 2.4368485) with tilt (-7.6248007e-09 2.5508864e-06 -3.1210435e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117127 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012126837 estimated relative force accuracy = 3.6519609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.19159476 -4.3274116 15874.476 15874.461 21470.047 -0.0033515895 -0.0070912753 0.01240027 -99.792483 15666.89 15666.875 21189.289 -0.0033077616 -0.0069985446 0.012238115 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818591 -1.7788657 -2.4368485) to (3.0818591 1.7788657 2.4368485) with tilt (-7.6248007e-09 2.5508864e-06 -3.1210435e-08) triclinic box = (-3.0818591 -1.7793123 -2.4368485) to (3.0818591 1.7793123 2.4368485) with tilt (-7.6248007e-09 2.5508864e-06 -3.1210435e-08) triclinic box = (-3.0818591 -1.7793123 -2.4374603) to (3.0818591 1.7793123 2.4374603) with tilt (-7.6248007e-09 2.5508864e-06 -3.1210435e-08) triclinic box = (-3.0818591 -1.7793123 -2.4374603) to (3.0818591 1.7793123 2.4374603) with tilt (-7.6267151e-09 2.5508864e-06 -3.1210435e-08) triclinic box = (-3.0818591 -1.7793123 -2.4374603) to (3.0818591 1.7793123 2.4374603) with tilt (-7.6267151e-09 2.5515268e-06 -3.1210435e-08) triclinic box = (-3.0818591 -1.7793123 -2.4374603) to (3.0818591 1.7793123 2.4374603) with tilt (-7.6267151e-09 2.5515268e-06 -3.1218271e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31115947 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130955 estimated relative force accuracy = 3.6532012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.18048311 -4.3274934 14902.577 14902.594 20108.924 -0.0005749112 -0.017362941 0.0061115455 -99.794369 14707.7 14707.717 19845.965 -0.00056739324 -0.01713589 0.0060316264 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826327 -1.7793123 -2.4374603) to (3.0826327 1.7793123 2.4374603) with tilt (-7.6267151e-09 2.5515268e-06 -3.1218271e-08) triclinic box = (-3.0826327 -1.779759 -2.4374603) to (3.0826327 1.779759 2.4374603) with tilt (-7.6267151e-09 2.5515268e-06 -3.1218271e-08) triclinic box = (-3.0826327 -1.779759 -2.4380721) to (3.0826327 1.779759 2.4380721) with tilt (-7.6267151e-09 2.5515268e-06 -3.1218271e-08) triclinic box = (-3.0826327 -1.779759 -2.4380721) to (3.0826327 1.779759 2.4380721) with tilt (-7.6286294e-09 2.5515268e-06 -3.1218271e-08) triclinic box = (-3.0826327 -1.779759 -2.4380721) to (3.0826327 1.779759 2.4380721) with tilt (-7.6286294e-09 2.5521673e-06 -3.1218271e-08) triclinic box = (-3.0826327 -1.779759 -2.4380721) to (3.0826327 1.779759 2.4380721) with tilt (-7.6286294e-09 2.5521673e-06 -3.1226107e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114768 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012135081 estimated relative force accuracy = 3.6544436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.1693716 -4.327576 13935.805 13935.789 18752.116 0.003338452 -0.004868 0.0085297315 -99.796273 13753.571 13753.554 18506.899 0.0032947959 -0.0048043424 0.0084181905 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0834062 -1.779759 -2.4380721) to (3.0834062 1.779759 2.4380721) with tilt (-7.6286294e-09 2.5521673e-06 -3.1226107e-08) triclinic box = (-3.0834062 -1.7802056 -2.4380721) to (3.0834062 1.7802056 2.4380721) with tilt (-7.6286294e-09 2.5521673e-06 -3.1226107e-08) triclinic box = (-3.0834062 -1.7802056 -2.4386839) to (3.0834062 1.7802056 2.4386839) with tilt (-7.6286294e-09 2.5521673e-06 -3.1226107e-08) triclinic box = (-3.0834062 -1.7802056 -2.4386839) to (3.0834062 1.7802056 2.4386839) with tilt (-7.6305437e-09 2.5521673e-06 -3.1226107e-08) triclinic box = (-3.0834062 -1.7802056 -2.4386839) to (3.0834062 1.7802056 2.4386839) with tilt (-7.6305437e-09 2.5528077e-06 -3.1226107e-08) triclinic box = (-3.0834062 -1.7802056 -2.4386839) to (3.0834062 1.7802056 2.4386839) with tilt (-7.6305437e-09 2.5528077e-06 -3.1233943e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113589 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012139214 estimated relative force accuracy = 3.6556881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.15826026 -4.3276529 12974.094 12974.077 17399.423 0.003810518 -0.031541398 0.001556015 -99.798048 12804.436 12804.418 17171.896 0.0037606888 -0.031128939 0.0015356674 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841798 -1.7802056 -2.4386839) to (3.0841798 1.7802056 2.4386839) with tilt (-7.6305437e-09 2.5528077e-06 -3.1233943e-08) triclinic box = (-3.0841798 -1.7806522 -2.4386839) to (3.0841798 1.7806522 2.4386839) with tilt (-7.6305437e-09 2.5528077e-06 -3.1233943e-08) triclinic box = (-3.0841798 -1.7806522 -2.4392958) to (3.0841798 1.7806522 2.4392958) with tilt (-7.6305437e-09 2.5528077e-06 -3.1233943e-08) triclinic box = (-3.0841798 -1.7806522 -2.4392958) to (3.0841798 1.7806522 2.4392958) with tilt (-7.6324581e-09 2.5528077e-06 -3.1233943e-08) triclinic box = (-3.0841798 -1.7806522 -2.4392958) to (3.0841798 1.7806522 2.4392958) with tilt (-7.6324581e-09 2.5534482e-06 -3.1233943e-08) triclinic box = (-3.0841798 -1.7806522 -2.4392958) to (3.0841798 1.7806522 2.4392958) with tilt (-7.6324581e-09 2.5534482e-06 -3.1241779e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111241 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012143353 estimated relative force accuracy = 3.6569347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.14714961 -4.3277192 12017.311 12017.341 16051.531 0.008571137 -0.0093917722 0.0028689706 -99.799576 11860.164 11860.194 15841.63 0.0084590545 -0.0092689585 0.0028314538 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0849534 -1.7806522 -2.4392958) to (3.0849534 1.7806522 2.4392958) with tilt (-7.6324581e-09 2.5534482e-06 -3.1241779e-08) triclinic box = (-3.0849534 -1.7810988 -2.4392958) to (3.0849534 1.7810988 2.4392958) with tilt (-7.6324581e-09 2.5534482e-06 -3.1241779e-08) triclinic box = (-3.0849534 -1.7810988 -2.4399076) to (3.0849534 1.7810988 2.4399076) with tilt (-7.6324581e-09 2.5534482e-06 -3.1241779e-08) triclinic box = (-3.0849534 -1.7810988 -2.4399076) to (3.0849534 1.7810988 2.4399076) with tilt (-7.6343724e-09 2.5534482e-06 -3.1241779e-08) triclinic box = (-3.0849534 -1.7810988 -2.4399076) to (3.0849534 1.7810988 2.4399076) with tilt (-7.6343724e-09 2.5540886e-06 -3.1241779e-08) triclinic box = (-3.0849534 -1.7810988 -2.4399076) to (3.0849534 1.7810988 2.4399076) with tilt (-7.6343724e-09 2.5540886e-06 -3.1249615e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111231 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000121475 estimated relative force accuracy = 3.6581834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.13603964 -4.327788 11064.698 11064.719 14707.689 -5.5796828e-05 -0.022026409 -0.0016621836 -99.801164 10920.008 10920.028 14515.36 -5.5067188e-05 -0.021738375 -0.0016404476 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857269 -1.7810988 -2.4399076) to (3.0857269 1.7810988 2.4399076) with tilt (-7.6343724e-09 2.5540886e-06 -3.1249615e-08) triclinic box = (-3.0857269 -1.7815454 -2.4399076) to (3.0857269 1.7815454 2.4399076) with tilt (-7.6343724e-09 2.5540886e-06 -3.1249615e-08) triclinic box = (-3.0857269 -1.7815454 -2.4405194) to (3.0857269 1.7815454 2.4405194) with tilt (-7.6343724e-09 2.5540886e-06 -3.1249615e-08) triclinic box = (-3.0857269 -1.7815454 -2.4405194) to (3.0857269 1.7815454 2.4405194) with tilt (-7.6362867e-09 2.5540886e-06 -3.1249615e-08) triclinic box = (-3.0857269 -1.7815454 -2.4405194) to (3.0857269 1.7815454 2.4405194) with tilt (-7.6362867e-09 2.554729e-06 -3.1249615e-08) triclinic box = (-3.0857269 -1.7815454 -2.4405194) to (3.0857269 1.7815454 2.4405194) with tilt (-7.6362867e-09 2.554729e-06 -3.1257451e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110053 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151653 estimated relative force accuracy = 3.6594342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.12493005 -4.327845 10118.029 10117.989 13368.903 0.0088859854 -0.031904362 -0.00016880391 -99.802478 9985.7182 9985.679 13194.082 0.0087697857 -0.031487157 -0.0001665965 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0865005 -1.7815454 -2.4405194) to (3.0865005 1.7815454 2.4405194) with tilt (-7.6362867e-09 2.554729e-06 -3.1257451e-08) triclinic box = (-3.0865005 -1.781992 -2.4405194) to (3.0865005 1.781992 2.4405194) with tilt (-7.6362867e-09 2.554729e-06 -3.1257451e-08) triclinic box = (-3.0865005 -1.781992 -2.4411312) to (3.0865005 1.781992 2.4411312) with tilt (-7.6362867e-09 2.554729e-06 -3.1257451e-08) triclinic box = (-3.0865005 -1.781992 -2.4411312) to (3.0865005 1.781992 2.4411312) with tilt (-7.6382011e-09 2.554729e-06 -3.1257451e-08) triclinic box = (-3.0865005 -1.781992 -2.4411312) to (3.0865005 1.781992 2.4411312) with tilt (-7.6382011e-09 2.5553695e-06 -3.1257451e-08) triclinic box = (-3.0865005 -1.781992 -2.4411312) to (3.0865005 1.781992 2.4411312) with tilt (-7.6382011e-09 2.5553695e-06 -3.1265286e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31108874 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155814 estimated relative force accuracy = 3.6606872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.11382057 -4.3278993 9175.5179 9175.5361 12034.18 0.0057809862 -0.0093556316 -0.0017553187 -99.803731 9055.5321 9055.5501 11876.813 0.0057053898 -0.0092332905 -0.0017323649 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.087274 -1.781992 -2.4411312) to (3.087274 1.781992 2.4411312) with tilt (-7.6382011e-09 2.5553695e-06 -3.1265286e-08) triclinic box = (-3.087274 -1.7824386 -2.4411312) to (3.087274 1.7824386 2.4411312) with tilt (-7.6382011e-09 2.5553695e-06 -3.1265286e-08) triclinic box = (-3.087274 -1.7824386 -2.441743) to (3.087274 1.7824386 2.441743) with tilt (-7.6382011e-09 2.5553695e-06 -3.1265286e-08) triclinic box = (-3.087274 -1.7824386 -2.441743) to (3.087274 1.7824386 2.441743) with tilt (-7.6401154e-09 2.5553695e-06 -3.1265286e-08) triclinic box = (-3.087274 -1.7824386 -2.441743) to (3.087274 1.7824386 2.441743) with tilt (-7.6401154e-09 2.5560099e-06 -3.1265286e-08) triclinic box = (-3.087274 -1.7824386 -2.441743) to (3.087274 1.7824386 2.441743) with tilt (-7.6401154e-09 2.5560099e-06 -3.1273122e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107696 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159981 estimated relative force accuracy = 3.6619422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.10271285 -4.3279492 8237.8259 8237.8324 10703.439 0.00068624737 -0.025442223 0.0011124222 -99.804881 8130.1021 8130.1085 10563.473 0.0006772735 -0.025109522 0.0010978754 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880476 -1.7824386 -2.441743) to (3.0880476 1.7824386 2.441743) with tilt (-7.6401154e-09 2.5560099e-06 -3.1273122e-08) triclinic box = (-3.0880476 -1.7828853 -2.441743) to (3.0880476 1.7828853 2.441743) with tilt (-7.6401154e-09 2.5560099e-06 -3.1273122e-08) triclinic box = (-3.0880476 -1.7828853 -2.4423548) to (3.0880476 1.7828853 2.4423548) with tilt (-7.6401154e-09 2.5560099e-06 -3.1273122e-08) triclinic box = (-3.0880476 -1.7828853 -2.4423548) to (3.0880476 1.7828853 2.4423548) with tilt (-7.6420298e-09 2.5560099e-06 -3.1273122e-08) triclinic box = (-3.0880476 -1.7828853 -2.4423548) to (3.0880476 1.7828853 2.4423548) with tilt (-7.6420298e-09 2.5566504e-06 -3.1273122e-08) triclinic box = (-3.0880476 -1.7828853 -2.4423548) to (3.0880476 1.7828853 2.4423548) with tilt (-7.6420298e-09 2.5566504e-06 -3.1280958e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106518 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012164155 estimated relative force accuracy = 3.6631993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.091605472 -4.3279904 7305.2823 7305.2634 9378.003 0.0012505048 -0.025893022 0.0014252528 -99.80583 7209.7531 7209.7344 9255.3694 0.0012341523 -0.025554425 0.0014066151 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888211 -1.7828853 -2.4423548) to (3.0888211 1.7828853 2.4423548) with tilt (-7.6420298e-09 2.5566504e-06 -3.1280958e-08) triclinic box = (-3.0888211 -1.7833319 -2.4423548) to (3.0888211 1.7833319 2.4423548) with tilt (-7.6420298e-09 2.5566504e-06 -3.1280958e-08) triclinic box = (-3.0888211 -1.7833319 -2.4429666) to (3.0888211 1.7833319 2.4429666) with tilt (-7.6420298e-09 2.5566504e-06 -3.1280958e-08) triclinic box = (-3.0888211 -1.7833319 -2.4429666) to (3.0888211 1.7833319 2.4429666) with tilt (-7.6439441e-09 2.5566504e-06 -3.1280958e-08) triclinic box = (-3.0888211 -1.7833319 -2.4429666) to (3.0888211 1.7833319 2.4429666) with tilt (-7.6439441e-09 2.5572908e-06 -3.1280958e-08) triclinic box = (-3.0888211 -1.7833319 -2.4429666) to (3.0888211 1.7833319 2.4429666) with tilt (-7.6439441e-09 2.5572908e-06 -3.1288794e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110534 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012168337 estimated relative force accuracy = 3.6644585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.080498112 -4.3280283 6377.6428 6377.643 8056.424 -0.00097674969 -0.014766586 0.0029654698 -99.806704 6294.2441 6294.2443 7951.0723 -0.00096397699 -0.014573487 0.0029266911 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0895947 -1.7833319 -2.4429666) to (3.0895947 1.7833319 2.4429666) with tilt (-7.6439441e-09 2.5572908e-06 -3.1288794e-08) triclinic box = (-3.0895947 -1.7837785 -2.4429666) to (3.0895947 1.7837785 2.4429666) with tilt (-7.6439441e-09 2.5572908e-06 -3.1288794e-08) triclinic box = (-3.0895947 -1.7837785 -2.4435784) to (3.0895947 1.7837785 2.4435784) with tilt (-7.6439441e-09 2.5572908e-06 -3.1288794e-08) triclinic box = (-3.0895947 -1.7837785 -2.4435784) to (3.0895947 1.7837785 2.4435784) with tilt (-7.6458584e-09 2.5572908e-06 -3.1288794e-08) triclinic box = (-3.0895947 -1.7837785 -2.4435784) to (3.0895947 1.7837785 2.4435784) with tilt (-7.6458584e-09 2.5579313e-06 -3.1288794e-08) triclinic box = (-3.0895947 -1.7837785 -2.4435784) to (3.0895947 1.7837785 2.4435784) with tilt (-7.6458584e-09 2.5579313e-06 -3.129663e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104162 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172525 estimated relative force accuracy = 3.6657198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.069392203 -4.3280621 5454.283 5454.2967 6738.6917 -0.0076584361 -0.020272451 0.0036382946 -99.807484 5382.9588 5382.9723 6650.5716 -0.0075582888 -0.020007353 0.0035907176 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0903683 -1.7837785 -2.4435784) to (3.0903683 1.7837785 2.4435784) with tilt (-7.6458584e-09 2.5579313e-06 -3.129663e-08) triclinic box = (-3.0903683 -1.7842251 -2.4435784) to (3.0903683 1.7842251 2.4435784) with tilt (-7.6458584e-09 2.5579313e-06 -3.129663e-08) triclinic box = (-3.0903683 -1.7842251 -2.4441903) to (3.0903683 1.7842251 2.4441903) with tilt (-7.6458584e-09 2.5579313e-06 -3.129663e-08) triclinic box = (-3.0903683 -1.7842251 -2.4441903) to (3.0903683 1.7842251 2.4441903) with tilt (-7.6477728e-09 2.5579313e-06 -3.129663e-08) triclinic box = (-3.0903683 -1.7842251 -2.4441903) to (3.0903683 1.7842251 2.4441903) with tilt (-7.6477728e-09 2.5585717e-06 -3.129663e-08) triclinic box = (-3.0903683 -1.7842251 -2.4441903) to (3.0903683 1.7842251 2.4441903) with tilt (-7.6477728e-09 2.5585717e-06 -3.1304466e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102984 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176721 estimated relative force accuracy = 3.6669832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.058285775 -4.328089 4535.7471 4535.7255 5425.757 -0.0024887955 -0.021870506 0.0028905361 -99.808104 4476.4343 4476.413 5354.8058 -0.0024562502 -0.021584512 0.0028527373 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911418 -1.7842251 -2.4441903) to (3.0911418 1.7842251 2.4441903) with tilt (-7.6477728e-09 2.5585717e-06 -3.1304466e-08) triclinic box = (-3.0911418 -1.7846717 -2.4441903) to (3.0911418 1.7846717 2.4441903) with tilt (-7.6477728e-09 2.5585717e-06 -3.1304466e-08) triclinic box = (-3.0911418 -1.7846717 -2.4448021) to (3.0911418 1.7846717 2.4448021) with tilt (-7.6477728e-09 2.5585717e-06 -3.1304466e-08) triclinic box = (-3.0911418 -1.7846717 -2.4448021) to (3.0911418 1.7846717 2.4448021) with tilt (-7.6496871e-09 2.5585717e-06 -3.1304466e-08) triclinic box = (-3.0911418 -1.7846717 -2.4448021) to (3.0911418 1.7846717 2.4448021) with tilt (-7.6496871e-09 2.5592121e-06 -3.1304466e-08) triclinic box = (-3.0911418 -1.7846717 -2.4448021) to (3.0911418 1.7846717 2.4448021) with tilt (-7.6496871e-09 2.5592121e-06 -3.1312302e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101807 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180923 estimated relative force accuracy = 3.6682487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.047180734 -4.3281079 3622.6328 3622.6327 4117.6807 0.0048647151 -0.00424386 -0.0014650736 -99.80854 3575.2606 3575.2605 4063.8349 0.0048011005 -0.0041883642 -0.0014459153 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0919154 -1.7846717 -2.4448021) to (3.0919154 1.7846717 2.4448021) with tilt (-7.6496871e-09 2.5592121e-06 -3.1312302e-08) triclinic box = (-3.0919154 -1.7851183 -2.4448021) to (3.0919154 1.7851183 2.4448021) with tilt (-7.6496871e-09 2.5592121e-06 -3.1312302e-08) triclinic box = (-3.0919154 -1.7851183 -2.4454139) to (3.0919154 1.7851183 2.4454139) with tilt (-7.6496871e-09 2.5592121e-06 -3.1312302e-08) triclinic box = (-3.0919154 -1.7851183 -2.4454139) to (3.0919154 1.7851183 2.4454139) with tilt (-7.6516014e-09 2.5592121e-06 -3.1312302e-08) triclinic box = (-3.0919154 -1.7851183 -2.4454139) to (3.0919154 1.7851183 2.4454139) with tilt (-7.6516014e-09 2.5598526e-06 -3.1312302e-08) triclinic box = (-3.0919154 -1.7851183 -2.4454139) to (3.0919154 1.7851183 2.4454139) with tilt (-7.6516014e-09 2.5598526e-06 -3.1320138e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100629 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012185132 estimated relative force accuracy = 3.6695163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.03607555 -4.3281268 2713.5551 2713.5815 2812.9698 0.00044834802 -0.0086472285 0.00048246164 -99.808977 2678.0706 2678.0968 2776.1853 0.00044248509 -0.008534151 0.00047615262 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926889 -1.7851183 -2.4454139) to (3.0926889 1.7851183 2.4454139) with tilt (-7.6516014e-09 2.5598526e-06 -3.1320138e-08) triclinic box = (-3.0926889 -1.785565 -2.4454139) to (3.0926889 1.785565 2.4454139) with tilt (-7.6516014e-09 2.5598526e-06 -3.1320138e-08) triclinic box = (-3.0926889 -1.785565 -2.4460257) to (3.0926889 1.785565 2.4460257) with tilt (-7.6516014e-09 2.5598526e-06 -3.1320138e-08) triclinic box = (-3.0926889 -1.785565 -2.4460257) to (3.0926889 1.785565 2.4460257) with tilt (-7.6535158e-09 2.5598526e-06 -3.1320138e-08) triclinic box = (-3.0926889 -1.785565 -2.4460257) to (3.0926889 1.785565 2.4460257) with tilt (-7.6535158e-09 2.560493e-06 -3.1320138e-08) triclinic box = (-3.0926889 -1.785565 -2.4460257) to (3.0926889 1.785565 2.4460257) with tilt (-7.6535158e-09 2.560493e-06 -3.1327974e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099452 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012189348 estimated relative force accuracy = 3.670786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.024971896 -4.3281384 1808.8986 1808.9041 1512.4584 0.0012513623 -0.018127458 0.0018608706 -99.809242 1785.2441 1785.2495 1492.6804 0.0012349986 -0.01789041 0.0018365365 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934625 -1.785565 -2.4460257) to (3.0934625 1.785565 2.4460257) with tilt (-7.6535158e-09 2.560493e-06 -3.1327974e-08) triclinic box = (-3.0934625 -1.7860116 -2.4460257) to (3.0934625 1.7860116 2.4460257) with tilt (-7.6535158e-09 2.560493e-06 -3.1327974e-08) triclinic box = (-3.0934625 -1.7860116 -2.4466375) to (3.0934625 1.7860116 2.4466375) with tilt (-7.6535158e-09 2.560493e-06 -3.1327974e-08) triclinic box = (-3.0934625 -1.7860116 -2.4466375) to (3.0934625 1.7860116 2.4466375) with tilt (-7.6554301e-09 2.560493e-06 -3.1327974e-08) triclinic box = (-3.0934625 -1.7860116 -2.4466375) to (3.0934625 1.7860116 2.4466375) with tilt (-7.6554301e-09 2.5611335e-06 -3.1327974e-08) triclinic box = (-3.0934625 -1.7860116 -2.4466375) to (3.0934625 1.7860116 2.4466375) with tilt (-7.6554301e-09 2.5611335e-06 -3.133581e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098275 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193571 estimated relative force accuracy = 3.6720578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.013868728 -4.3281415 909.8772 909.89806 217.69879 -0.0044050729 -0.025505354 0.0026714821 -99.809314 897.97898 897.99957 214.852 -0.0043474689 -0.025171828 0.0026365478 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942361 -1.7860116 -2.4466375) to (3.0942361 1.7860116 2.4466375) with tilt (-7.6554301e-09 2.5611335e-06 -3.133581e-08) triclinic box = (-3.0942361 -1.7864582 -2.4466375) to (3.0942361 1.7864582 2.4466375) with tilt (-7.6554301e-09 2.5611335e-06 -3.133581e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6554301e-09 2.5611335e-06 -3.133581e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5611335e-06 -3.133581e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.133581e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097098 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197801 estimated relative force accuracy = 3.6733317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.0041331149 -4.3281449 14.601798 14.608714 -1074.2563 -0.00036267003 -0.020952422 -0.0021816486 -99.809394 14.410854 14.41768 -1060.2085 -0.00035792749 -0.020678433 -0.0021531198 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0950096 -1.7864582 -2.4472493) to (3.0950096 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0950096 -1.7869048 -2.4472493) to (3.0950096 1.7869048 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0950096 -1.7869048 -2.4478611) to (3.0950096 1.7869048 2.4478611) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0950096 -1.7869048 -2.4478611) to (3.0950096 1.7869048 2.4478611) with tilt (-7.6592588e-09 2.5617739e-06 -3.1343646e-08) triclinic box = (-3.0950096 -1.7869048 -2.4478611) to (3.0950096 1.7869048 2.4478611) with tilt (-7.6592588e-09 2.5624144e-06 -3.1343646e-08) triclinic box = (-3.0950096 -1.7869048 -2.4478611) to (3.0950096 1.7869048 2.4478611) with tilt (-7.6592588e-09 2.5624144e-06 -3.1351481e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095921 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012202039 estimated relative force accuracy = 3.6746077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.0083375311 -4.3281404 -875.59095 -875.59174 -2362.359 0.00053076268 -0.024338889 0.0055471525 -99.809289 -864.14108 -864.14186 -2331.467 0.00052382203 -0.024020616 0.0054746139 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957832 -1.7869048 -2.4478611) to (3.0957832 1.7869048 2.4478611) with tilt (-7.6592588e-09 2.5624144e-06 -3.1351481e-08) triclinic box = (-3.0957832 -1.7873514 -2.4478611) to (3.0957832 1.7873514 2.4478611) with tilt (-7.6592588e-09 2.5624144e-06 -3.1351481e-08) triclinic box = (-3.0957832 -1.7873514 -2.4484729) to (3.0957832 1.7873514 2.4484729) with tilt (-7.6592588e-09 2.5624144e-06 -3.1351481e-08) triclinic box = (-3.0957832 -1.7873514 -2.4484729) to (3.0957832 1.7873514 2.4484729) with tilt (-7.6611731e-09 2.5624144e-06 -3.1351481e-08) triclinic box = (-3.0957832 -1.7873514 -2.4484729) to (3.0957832 1.7873514 2.4484729) with tilt (-7.6611731e-09 2.5630548e-06 -3.1351481e-08) triclinic box = (-3.0957832 -1.7873514 -2.4484729) to (3.0957832 1.7873514 2.4484729) with tilt (-7.6611731e-09 2.5630548e-06 -3.1359317e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31094745 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012206283 estimated relative force accuracy = 3.6758857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.019438155 -4.3281312 -1761.44 -1761.4709 -3644.984 0.0065766918 -0.011684845 -0.00027987004 -99.809076 -1738.4061 -1738.4366 -3597.3195 0.0064906902 -0.011532045 -0.00027621025 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965567 -1.7873514 -2.4484729) to (3.0965567 1.7873514 2.4484729) with tilt (-7.6611731e-09 2.5630548e-06 -3.1359317e-08) triclinic box = (-3.0965567 -1.787798 -2.4484729) to (3.0965567 1.787798 2.4484729) with tilt (-7.6611731e-09 2.5630548e-06 -3.1359317e-08) triclinic box = (-3.0965567 -1.787798 -2.4490848) to (3.0965567 1.787798 2.4490848) with tilt (-7.6611731e-09 2.5630548e-06 -3.1359317e-08) triclinic box = (-3.0965567 -1.787798 -2.4490848) to (3.0965567 1.787798 2.4490848) with tilt (-7.6630875e-09 2.5630548e-06 -3.1359317e-08) triclinic box = (-3.0965567 -1.787798 -2.4490848) to (3.0965567 1.787798 2.4490848) with tilt (-7.6630875e-09 2.5636952e-06 -3.1359317e-08) triclinic box = (-3.0965567 -1.787798 -2.4490848) to (3.0965567 1.787798 2.4490848) with tilt (-7.6630875e-09 2.5636952e-06 -3.1367153e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093568 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210533 estimated relative force accuracy = 3.6771659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.030540223 -4.328113 -2642.301 -2642.2893 -4923.751 -0.0013321462 -0.024585934 -0.0020197924 -99.808658 -2607.7483 -2607.7368 -4859.3644 -0.0013147261 -0.02426443 -0.0019933802 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973303 -1.787798 -2.4490848) to (3.0973303 1.787798 2.4490848) with tilt (-7.6630875e-09 2.5636952e-06 -3.1367153e-08) triclinic box = (-3.0973303 -1.7882446 -2.4490848) to (3.0973303 1.7882446 2.4490848) with tilt (-7.6630875e-09 2.5636952e-06 -3.1367153e-08) triclinic box = (-3.0973303 -1.7882446 -2.4496966) to (3.0973303 1.7882446 2.4496966) with tilt (-7.6630875e-09 2.5636952e-06 -3.1367153e-08) triclinic box = (-3.0973303 -1.7882446 -2.4496966) to (3.0973303 1.7882446 2.4496966) with tilt (-7.6650018e-09 2.5636952e-06 -3.1367153e-08) triclinic box = (-3.0973303 -1.7882446 -2.4496966) to (3.0973303 1.7882446 2.4496966) with tilt (-7.6650018e-09 2.5643357e-06 -3.1367153e-08) triclinic box = (-3.0973303 -1.7882446 -2.4496966) to (3.0973303 1.7882446 2.4496966) with tilt (-7.6650018e-09 2.5643357e-06 -3.1374989e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092392 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214791 estimated relative force accuracy = 3.6784481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.04164066 -4.3280861 -3515.2071 -3515.2306 -6196.4182 -0.00069117381 -0.019713084 0.003576003 -99.808036 -3469.2396 -3469.2629 -6115.3893 -0.00068213552 -0.019455301 0.0035292406 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0981039 -1.7882446 -2.4496966) to (3.0981039 1.7882446 2.4496966) with tilt (-7.6650018e-09 2.5643357e-06 -3.1374989e-08) triclinic box = (-3.0981039 -1.7886913 -2.4496966) to (3.0981039 1.7886913 2.4496966) with tilt (-7.6650018e-09 2.5643357e-06 -3.1374989e-08) triclinic box = (-3.0981039 -1.7886913 -2.4503084) to (3.0981039 1.7886913 2.4503084) with tilt (-7.6650018e-09 2.5643357e-06 -3.1374989e-08) triclinic box = (-3.0981039 -1.7886913 -2.4503084) to (3.0981039 1.7886913 2.4503084) with tilt (-7.6669161e-09 2.5643357e-06 -3.1374989e-08) triclinic box = (-3.0981039 -1.7886913 -2.4503084) to (3.0981039 1.7886913 2.4503084) with tilt (-7.6669161e-09 2.5649761e-06 -3.1374989e-08) triclinic box = (-3.0981039 -1.7886913 -2.4503084) to (3.0981039 1.7886913 2.4503084) with tilt (-7.6669161e-09 2.5649761e-06 -3.1382825e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091216 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012219056 estimated relative force accuracy = 3.6797325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.052740718 -4.328062 -4387.4623 -4387.4183 -7467.1576 -0.0031736894 -0.0049708899 -0.00023595189 -99.807482 -4330.0886 -4330.0452 -7369.5116 -0.0031321879 -0.0049058869 -0.00023286641 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0988774 -1.7886913 -2.4503084) to (3.0988774 1.7886913 2.4503084) with tilt (-7.6669161e-09 2.5649761e-06 -3.1382825e-08) triclinic box = (-3.0988774 -1.7891379 -2.4503084) to (3.0988774 1.7891379 2.4503084) with tilt (-7.6669161e-09 2.5649761e-06 -3.1382825e-08) triclinic box = (-3.0988774 -1.7891379 -2.4509202) to (3.0988774 1.7891379 2.4509202) with tilt (-7.6669161e-09 2.5649761e-06 -3.1382825e-08) triclinic box = (-3.0988774 -1.7891379 -2.4509202) to (3.0988774 1.7891379 2.4509202) with tilt (-7.6688305e-09 2.5649761e-06 -3.1382825e-08) triclinic box = (-3.0988774 -1.7891379 -2.4509202) to (3.0988774 1.7891379 2.4509202) with tilt (-7.6688305e-09 2.5656166e-06 -3.1382825e-08) triclinic box = (-3.0988774 -1.7891379 -2.4509202) to (3.0988774 1.7891379 2.4509202) with tilt (-7.6688305e-09 2.5656166e-06 -3.1390661e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109004 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012223328 estimated relative force accuracy = 3.6810189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.063839948 -4.3280265 -5254.7179 -5254.6879 -8733.0435 -0.0012426926 -0.028221034 0.005323506 -99.806663 -5186.0034 -5185.9737 -8618.8438 -0.0012264423 -0.027851995 0.005253892 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.099651 -1.7891379 -2.4509202) to (3.099651 1.7891379 2.4509202) with tilt (-7.6688305e-09 2.5656166e-06 -3.1390661e-08) triclinic box = (-3.099651 -1.7895845 -2.4509202) to (3.099651 1.7895845 2.4509202) with tilt (-7.6688305e-09 2.5656166e-06 -3.1390661e-08) triclinic box = (-3.099651 -1.7895845 -2.451532) to (3.099651 1.7895845 2.451532) with tilt (-7.6688305e-09 2.5656166e-06 -3.1390661e-08) triclinic box = (-3.099651 -1.7895845 -2.451532) to (3.099651 1.7895845 2.451532) with tilt (-7.6707448e-09 2.5656166e-06 -3.1390661e-08) triclinic box = (-3.099651 -1.7895845 -2.451532) to (3.099651 1.7895845 2.451532) with tilt (-7.6707448e-09 2.566257e-06 -3.1390661e-08) triclinic box = (-3.099651 -1.7895845 -2.451532) to (3.099651 1.7895845 2.451532) with tilt (-7.6707448e-09 2.566257e-06 -3.1398497e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31088864 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227607 estimated relative force accuracy = 3.6823074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.074937512 -4.3279964 -6118.0467 -6118.0179 -9996.0218 -0.0035178968 -0.02960383 0.0029796833 -99.805969 -6038.0427 -6038.0142 -9865.3064 -0.0034718942 -0.029216708 0.0029407188 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004245 -1.7895845 -2.451532) to (3.1004245 1.7895845 2.451532) with tilt (-7.6707448e-09 2.566257e-06 -3.1398497e-08) triclinic box = (-3.1004245 -1.7900311 -2.451532) to (3.1004245 1.7900311 2.451532) with tilt (-7.6707448e-09 2.566257e-06 -3.1398497e-08) triclinic box = (-3.1004245 -1.7900311 -2.4521438) to (3.1004245 1.7900311 2.4521438) with tilt (-7.6707448e-09 2.566257e-06 -3.1398497e-08) triclinic box = (-3.1004245 -1.7900311 -2.4521438) to (3.1004245 1.7900311 2.4521438) with tilt (-7.6726591e-09 2.566257e-06 -3.1398497e-08) triclinic box = (-3.1004245 -1.7900311 -2.4521438) to (3.1004245 1.7900311 2.4521438) with tilt (-7.6726591e-09 2.5668975e-06 -3.1398497e-08) triclinic box = (-3.1004245 -1.7900311 -2.4521438) to (3.1004245 1.7900311 2.4521438) with tilt (-7.6726591e-09 2.5668975e-06 -3.1406333e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087688 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231892 estimated relative force accuracy = 3.683598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.086037811 -4.3279556 -6976.5892 -6976.5703 -11254.566 -0.0014222398 -0.0067298828 0.0038697404 -99.805029 -6885.3582 -6885.3395 -11107.393 -0.0014036415 -0.0066418779 0.0038191368 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1011981 -1.7900311 -2.4521438) to (3.1011981 1.7900311 2.4521438) with tilt (-7.6726591e-09 2.5668975e-06 -3.1406333e-08) triclinic box = (-3.1011981 -1.7904777 -2.4521438) to (3.1011981 1.7904777 2.4521438) with tilt (-7.6726591e-09 2.5668975e-06 -3.1406333e-08) triclinic box = (-3.1011981 -1.7904777 -2.4527556) to (3.1011981 1.7904777 2.4527556) with tilt (-7.6726591e-09 2.5668975e-06 -3.1406333e-08) triclinic box = (-3.1011981 -1.7904777 -2.4527556) to (3.1011981 1.7904777 2.4527556) with tilt (-7.6745735e-09 2.5668975e-06 -3.1406333e-08) triclinic box = (-3.1011981 -1.7904777 -2.4527556) to (3.1011981 1.7904777 2.4527556) with tilt (-7.6745735e-09 2.5675379e-06 -3.1406333e-08) triclinic box = (-3.1011981 -1.7904777 -2.4527556) to (3.1011981 1.7904777 2.4527556) with tilt (-7.6745735e-09 2.5675379e-06 -3.1414169e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086512 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012236185 estimated relative force accuracy = 3.6848907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.097134024 -4.3279084 -7830.5874 -7830.6031 -12508.691 0.00052717765 -0.025153799 -0.00039488024 -99.803939 -7728.1889 -7728.2044 -12345.118 0.00052028389 -0.02482487 -0.0003897165 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019717 -1.7904777 -2.4527556) to (3.1019717 1.7904777 2.4527556) with tilt (-7.6745735e-09 2.5675379e-06 -3.1414169e-08) triclinic box = (-3.1019717 -1.7909243 -2.4527556) to (3.1019717 1.7909243 2.4527556) with tilt (-7.6745735e-09 2.5675379e-06 -3.1414169e-08) triclinic box = (-3.1019717 -1.7909243 -2.4533674) to (3.1019717 1.7909243 2.4533674) with tilt (-7.6745735e-09 2.5675379e-06 -3.1414169e-08) triclinic box = (-3.1019717 -1.7909243 -2.4533674) to (3.1019717 1.7909243 2.4533674) with tilt (-7.6764878e-09 2.5675379e-06 -3.1414169e-08) triclinic box = (-3.1019717 -1.7909243 -2.4533674) to (3.1019717 1.7909243 2.4533674) with tilt (-7.6764878e-09 2.5681784e-06 -3.1414169e-08) triclinic box = (-3.1019717 -1.7909243 -2.4533674) to (3.1019717 1.7909243 2.4533674) with tilt (-7.6764878e-09 2.5681784e-06 -3.1422005e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085337 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240484 estimated relative force accuracy = 3.6861855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.10823066 -4.3278603 -8680.7255 -8680.72 -13758.743 -0.0042468321 -0.00038027132 0.0012488692 -99.802831 -8567.21 -8567.2046 -13578.824 -0.0041912974 -0.00037529862 0.0012325381 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027452 -1.7909243 -2.4533674) to (3.1027452 1.7909243 2.4533674) with tilt (-7.6764878e-09 2.5681784e-06 -3.1422005e-08) triclinic box = (-3.1027452 -1.7913709 -2.4533674) to (3.1027452 1.7913709 2.4533674) with tilt (-7.6764878e-09 2.5681784e-06 -3.1422005e-08) triclinic box = (-3.1027452 -1.7913709 -2.4539793) to (3.1027452 1.7913709 2.4539793) with tilt (-7.6764878e-09 2.5681784e-06 -3.1422005e-08) triclinic box = (-3.1027452 -1.7913709 -2.4539793) to (3.1027452 1.7913709 2.4539793) with tilt (-7.6784021e-09 2.5681784e-06 -3.1422005e-08) triclinic box = (-3.1027452 -1.7913709 -2.4539793) to (3.1027452 1.7913709 2.4539793) with tilt (-7.6784021e-09 2.5688188e-06 -3.1422005e-08) triclinic box = (-3.1027452 -1.7913709 -2.4539793) to (3.1027452 1.7913709 2.4539793) with tilt (-7.6784021e-09 2.5688188e-06 -3.1429841e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084162 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244791 estimated relative force accuracy = 3.6874824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.11932831 -4.3278037 -9525.6713 -9525.6905 -15005.168 -0.0011426356 -0.0061946899 -0.0018399425 -99.801526 -9401.1067 -9401.1256 -14808.95 -0.0011276937 -0.0061136835 -0.001815882 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035188 -1.7913709 -2.4539793) to (3.1035188 1.7913709 2.4539793) with tilt (-7.6784021e-09 2.5688188e-06 -3.1429841e-08) triclinic box = (-3.1035188 -1.7918176 -2.4539793) to (3.1035188 1.7918176 2.4539793) with tilt (-7.6784021e-09 2.5688188e-06 -3.1429841e-08) triclinic box = (-3.1035188 -1.7918176 -2.4545911) to (3.1035188 1.7918176 2.4545911) with tilt (-7.6784021e-09 2.5688188e-06 -3.1429841e-08) triclinic box = (-3.1035188 -1.7918176 -2.4545911) to (3.1035188 1.7918176 2.4545911) with tilt (-7.6803165e-09 2.5688188e-06 -3.1429841e-08) triclinic box = (-3.1035188 -1.7918176 -2.4545911) to (3.1035188 1.7918176 2.4545911) with tilt (-7.6803165e-09 2.5694592e-06 -3.1429841e-08) triclinic box = (-3.1035188 -1.7918176 -2.4545911) to (3.1035188 1.7918176 2.4545911) with tilt (-7.6803165e-09 2.5694592e-06 -3.1437677e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082987 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012249104 estimated relative force accuracy = 3.6887813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.13042384 -4.3277447 -10366.851 -10366.876 -16247.718 -0.0082255058 -0.0038439127 0.0052339315 -99.800164 -10231.287 -10231.312 -16035.25 -0.0081179431 -0.0037936469 0.0051654888 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042923 -1.7918176 -2.4545911) to (3.1042923 1.7918176 2.4545911) with tilt (-7.6803165e-09 2.5694592e-06 -3.1437677e-08) triclinic box = (-3.1042923 -1.7922642 -2.4545911) to (3.1042923 1.7922642 2.4545911) with tilt (-7.6803165e-09 2.5694592e-06 -3.1437677e-08) triclinic box = (-3.1042923 -1.7922642 -2.4552029) to (3.1042923 1.7922642 2.4552029) with tilt (-7.6803165e-09 2.5694592e-06 -3.1437677e-08) triclinic box = (-3.1042923 -1.7922642 -2.4552029) to (3.1042923 1.7922642 2.4552029) with tilt (-7.6822308e-09 2.5694592e-06 -3.1437677e-08) triclinic box = (-3.1042923 -1.7922642 -2.4552029) to (3.1042923 1.7922642 2.4552029) with tilt (-7.6822308e-09 2.5700997e-06 -3.1437677e-08) triclinic box = (-3.1042923 -1.7922642 -2.4552029) to (3.1042923 1.7922642 2.4552029) with tilt (-7.6822308e-09 2.5700997e-06 -3.1445512e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081812 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012253424 estimated relative force accuracy = 3.6900823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.14151796 -4.3276764 -11202.62 -11202.644 -17484.913 0.0011031643 -0.0058624593 0.0082766383 -99.79859 -11056.126 -11056.15 -17256.268 0.0010887385 -0.0057857975 0.0081684069 Loop time of 5.21e-07 on 1 procs for 0 steps with 10 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050659 -1.7922642 -2.4552029) to (3.1050659 1.7922642 2.4552029) with tilt (-7.6822308e-09 2.5700997e-06 -3.1445512e-08) triclinic box = (-3.1050659 -1.7927108 -2.4552029) to (3.1050659 1.7927108 2.4552029) with tilt (-7.6822308e-09 2.5700997e-06 -3.1445512e-08) triclinic box = (-3.1050659 -1.7927108 -2.4558147) to (3.1050659 1.7927108 2.4558147) with tilt (-7.6822308e-09 2.5700997e-06 -3.1445512e-08) triclinic box = (-3.1050659 -1.7927108 -2.4558147) to (3.1050659 1.7927108 2.4558147) with tilt (-7.6841451e-09 2.5700997e-06 -3.1445512e-08) triclinic box = (-3.1050659 -1.7927108 -2.4558147) to (3.1050659 1.7927108 2.4558147) with tilt (-7.6841451e-09 2.5707401e-06 -3.1445512e-08) triclinic box = (-3.1050659 -1.7927108 -2.4558147) to (3.1050659 1.7927108 2.4558147) with tilt (-7.6841451e-09 2.5707401e-06 -3.1453348e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080637 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257751 estimated relative force accuracy = 3.6913854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.15261327 -4.3276073 -12035.207 -12035.197 -18719.67 -0.0043422178 -0.019940702 0.0037289609 -99.796996 -11877.825 -11877.815 -18474.878 -0.0042854358 -0.019679943 0.0036801982 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 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 | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058394 -1.7927108 -2.4558147) to (3.1058394 1.7927108 2.4558147) with tilt (-7.6841451e-09 2.5707401e-06 -3.1453348e-08) triclinic box = (-3.1058394 -1.7931574 -2.4558147) to (3.1058394 1.7931574 2.4558147) with tilt (-7.6841451e-09 2.5707401e-06 -3.1453348e-08) triclinic box = (-3.1058394 -1.7931574 -2.4564265) to (3.1058394 1.7931574 2.4564265) with tilt (-7.6841451e-09 2.5707401e-06 -3.1453348e-08) triclinic box = (-3.1058394 -1.7931574 -2.4564265) to (3.1058394 1.7931574 2.4564265) with tilt (-7.6860595e-09 2.5707401e-06 -3.1453348e-08) triclinic box = (-3.1058394 -1.7931574 -2.4564265) to (3.1058394 1.7931574 2.4564265) with tilt (-7.6860595e-09 2.5713806e-06 -3.1453348e-08) triclinic box = (-3.1058394 -1.7931574 -2.4564265) to (3.1058394 1.7931574 2.4564265) with tilt (-7.6860595e-09 2.5713806e-06 -3.1461184e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079462 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012262086 estimated relative force accuracy = 3.6926906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.16370815 -4.3275348 -12863.114 -12863.17 -19950.392 0.0031478858 -0.013318517 -0.0053603978 -99.795323 -12694.907 -12694.962 -19689.506 0.0031067217 -0.013144354 -0.0052903013 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.106613 -1.7931574 -2.4564265) to (3.106613 1.7931574 2.4564265) with tilt (-7.6860595e-09 2.5713806e-06 -3.1461184e-08) triclinic box = (-3.106613 -1.793604 -2.4564265) to (3.106613 1.793604 2.4564265) with tilt (-7.6860595e-09 2.5713806e-06 -3.1461184e-08) triclinic box = (-3.106613 -1.793604 -2.4570383) to (3.106613 1.793604 2.4570383) with tilt (-7.6860595e-09 2.5713806e-06 -3.1461184e-08) triclinic box = (-3.106613 -1.793604 -2.4570383) to (3.106613 1.793604 2.4570383) with tilt (-7.6879738e-09 2.5713806e-06 -3.1461184e-08) triclinic box = (-3.106613 -1.793604 -2.4570383) to (3.106613 1.793604 2.4570383) with tilt (-7.6879738e-09 2.572021e-06 -3.1461184e-08) triclinic box = (-3.106613 -1.793604 -2.4570383) to (3.106613 1.793604 2.4570383) with tilt (-7.6879738e-09 2.572021e-06 -3.146902e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078288 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012266427 estimated relative force accuracy = 3.6939979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.17480086 -4.3274528 -13686.461 -13686.46 -21176.028 0.0018627588 -0.00095683099 0.0063304504 -99.793433 -13507.487 -13507.486 -20899.114 0.0018384 -0.00094431876 0.0062476688 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1073866 -1.793604 -2.4570383) to (3.1073866 1.793604 2.4570383) with tilt (-7.6879738e-09 2.572021e-06 -3.146902e-08) triclinic box = (-3.1073866 -1.7940506 -2.4570383) to (3.1073866 1.7940506 2.4570383) with tilt (-7.6879738e-09 2.572021e-06 -3.146902e-08) triclinic box = (-3.1073866 -1.7940506 -2.4576501) to (3.1073866 1.7940506 2.4576501) with tilt (-7.6879738e-09 2.572021e-06 -3.146902e-08) triclinic box = (-3.1073866 -1.7940506 -2.4576501) to (3.1073866 1.7940506 2.4576501) with tilt (-7.6898882e-09 2.572021e-06 -3.146902e-08) triclinic box = (-3.1073866 -1.7940506 -2.4576501) to (3.1073866 1.7940506 2.4576501) with tilt (-7.6898882e-09 2.5726615e-06 -3.146902e-08) triclinic box = (-3.1073866 -1.7940506 -2.4576501) to (3.1073866 1.7940506 2.4576501) with tilt (-7.6898882e-09 2.5726615e-06 -3.1476856e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077114 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270774 estimated relative force accuracy = 3.6953073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.18589373 -4.3273658 -14505.96 -14505.952 -22398.021 0.0043103875 -0.015335341 0.0081803074 -99.791427 -14316.269 -14316.262 -22105.128 0.0042540217 -0.015134804 0.0080733357 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1081601 -1.7940506 -2.4576501) to (3.1081601 1.7940506 2.4576501) with tilt (-7.6898882e-09 2.5726615e-06 -3.1476856e-08) triclinic box = (-3.1081601 -1.7944972 -2.4576501) to (3.1081601 1.7944972 2.4576501) with tilt (-7.6898882e-09 2.5726615e-06 -3.1476856e-08) triclinic box = (-3.1081601 -1.7944972 -2.4582619) to (3.1081601 1.7944972 2.4582619) with tilt (-7.6898882e-09 2.5726615e-06 -3.1476856e-08) triclinic box = (-3.1081601 -1.7944972 -2.4582619) to (3.1081601 1.7944972 2.4582619) with tilt (-7.6918025e-09 2.5726615e-06 -3.1476856e-08) triclinic box = (-3.1081601 -1.7944972 -2.4582619) to (3.1081601 1.7944972 2.4582619) with tilt (-7.6918025e-09 2.5733019e-06 -3.1476856e-08) triclinic box = (-3.1081601 -1.7944972 -2.4582619) to (3.1081601 1.7944972 2.4582619) with tilt (-7.6918025e-09 2.5733019e-06 -3.1484692e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075939 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012275129 estimated relative force accuracy = 3.6966187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.19698669 -4.3272786 -15321.006 -15321.008 -23616.997 0.0014118236 -0.011588809 -0.0011042069 -99.789415 -15120.657 -15120.659 -23308.164 0.0013933616 -0.011437266 -0.0010897675 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1089337 -1.7944972 -2.4582619) to (3.1089337 1.7944972 2.4582619) with tilt (-7.6918025e-09 2.5733019e-06 -3.1484692e-08) triclinic box = (-3.1089337 -1.7949439 -2.4582619) to (3.1089337 1.7949439 2.4582619) with tilt (-7.6918025e-09 2.5733019e-06 -3.1484692e-08) triclinic box = (-3.1089337 -1.7949439 -2.4588738) to (3.1089337 1.7949439 2.4588738) with tilt (-7.6918025e-09 2.5733019e-06 -3.1484692e-08) triclinic box = (-3.1089337 -1.7949439 -2.4588738) to (3.1089337 1.7949439 2.4588738) with tilt (-7.6937168e-09 2.5733019e-06 -3.1484692e-08) triclinic box = (-3.1089337 -1.7949439 -2.4588738) to (3.1089337 1.7949439 2.4588738) with tilt (-7.6937168e-09 2.5739423e-06 -3.1484692e-08) triclinic box = (-3.1089337 -1.7949439 -2.4588738) to (3.1089337 1.7949439 2.4588738) with tilt (-7.6937168e-09 2.5739423e-06 -3.1492528e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074765 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012279491 estimated relative force accuracy = 3.6979322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.20807849 -4.3271829 -16131.544 -16131.519 -24831.306 0.0025857901 -0.0089413538 0.0032046716 -99.787209 -15920.596 -15920.571 -24506.594 0.0025519764 -0.0088244301 0.0031627649 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1097072 -1.7949439 -2.4588738) to (3.1097072 1.7949439 2.4588738) with tilt (-7.6937168e-09 2.5739423e-06 -3.1492528e-08) triclinic box = (-3.1097072 -1.7953905 -2.4588738) to (3.1097072 1.7953905 2.4588738) with tilt (-7.6937168e-09 2.5739423e-06 -3.1492528e-08) triclinic box = (-3.1097072 -1.7953905 -2.4594856) to (3.1097072 1.7953905 2.4594856) with tilt (-7.6937168e-09 2.5739423e-06 -3.1492528e-08) triclinic box = (-3.1097072 -1.7953905 -2.4594856) to (3.1097072 1.7953905 2.4594856) with tilt (-7.6956312e-09 2.5739423e-06 -3.1492528e-08) triclinic box = (-3.1097072 -1.7953905 -2.4594856) to (3.1097072 1.7953905 2.4594856) with tilt (-7.6956312e-09 2.5745828e-06 -3.1492528e-08) triclinic box = (-3.1097072 -1.7953905 -2.4594856) to (3.1097072 1.7953905 2.4594856) with tilt (-7.6956312e-09 2.5745828e-06 -3.1500364e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073592 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001228386 estimated relative force accuracy = 3.6992478e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 858 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0.21916847 -4.327081 -16938.195 -16938.212 -26041.166 0.0010606727 -0.025394723 0.0023994737 -99.78486 -16716.699 -16716.716 -25700.633 0.0010468026 -0.025062643 0.0023680964 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 343.79332156569944345 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0942361 -1.7953905 -2.4594856) to (3.0942361 1.7953905 2.4594856) with tilt (-7.6956312e-09 2.5745828e-06 -3.1500364e-08) triclinic box = (-3.0942361 -1.7864582 -2.4594856) to (3.0942361 1.7864582 2.4594856) with tilt (-7.6956312e-09 2.5745828e-06 -3.1500364e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6956312e-09 2.5745828e-06 -3.1500364e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5745828e-06 -3.1500364e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1500364e-08) triclinic box = (-3.0942361 -1.7864582 -2.4472493) to (3.0942361 1.7864582 2.4472493) with tilt (-7.6573444e-09 2.5617739e-06 -3.1343646e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097098 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197801 estimated relative force accuracy = 3.6733317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 858 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 858 0 -4.3281449 14.601798 14.608714 -1074.2563 -0.00036267059 -0.020952421 -0.0021816494 -99.809394 14.410854 14.41768 -1060.2085 -0.00035792804 -0.020678432 -0.0021531206 861 0 -4.3281455 71.042554 71.047165 -815.67571 0.00035563154 -0.016678499 0.001870685 -99.809407 70.11355 70.1181 -805.00933 0.00035098104 -0.016460398 0.0018462225 Loop time of 0.00853286 on 1 procs for 3 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8093939871191 -99.8094066348084 -99.8094066348084 Force two-norm initial, final = 1.6751874 1.2816919 Force max component initial, final = 1.6748784 1.2721025 Final line search alpha, max atom move = 3.8383799e-08 4.8828125e-08 Iterations, force evaluations = 3 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018691 | 0.0018691 | 0.0018691 | 0.0 | 21.91 Bond | 5.628e-06 | 5.628e-06 | 5.628e-06 | 0.0 | 0.07 Kspace | 0.0023146 | 0.0023146 | 0.0023146 | 0.0 | 27.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020836 | 0.00020836 | 0.00020836 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.414e-06 | 2.414e-06 | 2.414e-06 | 0.0 | 0.03 Other | | 0.004133 | | | 48.43 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31097214 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197366 estimated relative force accuracy = 3.6732006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 861 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 861 0.0058863275 -4.3281455 71.042369 71.046983 -816.66965 0.0003556363 -0.016730483 0.001874375 -99.809407 70.113367 70.11792 -805.99028 0.00035098573 -0.016511702 0.0018498643 873 0.0042079262 -4.3281453 20.769825 20.762495 -1055.7393 0.0018703124 -0.010456188 -0.0074599221 -99.809402 20.498223 20.49099 -1041.9337 0.0018458549 -0.010319455 -0.0073623707 Loop time of 0.00331232 on 1 procs for 12 steps with 10 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 = -99.8094066366359 -99.8094063661199 -99.8094018216293 Force two-norm initial, final = 0.28524752 0.22747522 Force max component initial, final = 0.13574194 0.097037083 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0013465 | 0.0013465 | 0.0013465 | 0.0 | 40.65 Bond | 4.027e-06 | 4.027e-06 | 4.027e-06 | 0.0 | 0.12 Kspace | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 53.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015663 | 0.00015663 | 0.00015663 | 0.0 | 4.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.447e-05 | | | 1.34 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 30 =========================== Changing box ... triclinic box = (-3.0787716 -1.7864621 -2.4470658) to (3.0787716 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0787716 -1.7775298 -2.4470658) to (3.0787716 1.7775298 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0787716 -1.7775298 -2.4348304) to (3.0787716 1.7775298 2.4348304) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0787716 -1.7775298 -2.4348304) to (3.0787716 1.7775298 2.4348304) with tilt (-5.4888809e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0787716 -1.7775298 -2.4348304) to (3.0787716 1.7775298 2.4348304) with tilt (-5.4888809e-09 2.5370261e-06 -3.1931116e-08) triclinic box = (-3.0787716 -1.7775298 -2.4348304) to (3.0787716 1.7775298 2.4348304) with tilt (-5.4888809e-09 2.5370261e-06 -3.177146e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31120781 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012114104 estimated relative force accuracy = 3.6481263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.22474577 -4.3271375 18819.116 18819.11 25601.983 -0.0051073741 -0.024380203 0.00071753955 -99.786162 18573.024 18573.018 25267.193 -0.0050405863 -0.024061389 0.00070815647 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795452 -1.7775298 -2.4348304) to (3.0795452 1.7775298 2.4348304) with tilt (-5.4888809e-09 2.5370261e-06 -3.177146e-08) triclinic box = (-3.0795452 -1.7779764 -2.4348304) to (3.0795452 1.7779764 2.4348304) with tilt (-5.4888809e-09 2.5370261e-06 -3.177146e-08) triclinic box = (-3.0795452 -1.7779764 -2.4354422) to (3.0795452 1.7779764 2.4354422) with tilt (-5.4888809e-09 2.5370261e-06 -3.177146e-08) triclinic box = (-3.0795452 -1.7779764 -2.4354422) to (3.0795452 1.7779764 2.4354422) with tilt (-5.49026e-09 2.5370261e-06 -3.177146e-08) triclinic box = (-3.0795452 -1.7779764 -2.4354422) to (3.0795452 1.7779764 2.4354422) with tilt (-5.49026e-09 2.5376636e-06 -3.177146e-08) triclinic box = (-3.0795452 -1.7779764 -2.4354422) to (3.0795452 1.7779764 2.4354422) with tilt (-5.49026e-09 2.5376636e-06 -3.1779443e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31119601 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000121182 estimated relative force accuracy = 3.6493601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.21363261 -4.3272197 17841.384 17841.376 24228.67 -0.0041998712 -0.003031829 0.010361929 -99.788058 17608.077 17608.069 23911.838 -0.0041449506 -0.0029921825 0.010226429 Loop time of 4.91e-07 on 1 procs for 0 steps with 10 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 | | 4.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0803187 -1.7779764 -2.4354422) to (3.0803187 1.7779764 2.4354422) with tilt (-5.49026e-09 2.5376636e-06 -3.1779443e-08) triclinic box = (-3.0803187 -1.778423 -2.4354422) to (3.0803187 1.778423 2.4354422) with tilt (-5.49026e-09 2.5376636e-06 -3.1779443e-08) triclinic box = (-3.0803187 -1.778423 -2.436054) to (3.0803187 1.778423 2.436054) with tilt (-5.49026e-09 2.5376636e-06 -3.1779443e-08) triclinic box = (-3.0803187 -1.778423 -2.436054) to (3.0803187 1.778423 2.436054) with tilt (-5.4916391e-09 2.5376636e-06 -3.1779443e-08) triclinic box = (-3.0803187 -1.778423 -2.436054) to (3.0803187 1.778423 2.436054) with tilt (-5.4916391e-09 2.538301e-06 -3.1779443e-08) triclinic box = (-3.0803187 -1.778423 -2.436054) to (3.0803187 1.778423 2.436054) with tilt (-5.4916391e-09 2.538301e-06 -3.1787426e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118422 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012122304 estimated relative force accuracy = 3.6505959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.20251812 -4.3273154 16859.743 16859.74 22858.481 0.0070235656 -0.017987061 0.0050749876 -99.790263 16639.273 16639.27 22559.566 0.0069317203 -0.017751849 0.0050086233 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810923 -1.778423 -2.436054) to (3.0810923 1.778423 2.436054) with tilt (-5.4916391e-09 2.538301e-06 -3.1787426e-08) triclinic box = (-3.0810923 -1.7788696 -2.436054) to (3.0810923 1.7788696 2.436054) with tilt (-5.4916391e-09 2.538301e-06 -3.1787426e-08) triclinic box = (-3.0810923 -1.7788696 -2.4366657) to (3.0810923 1.7788696 2.4366657) with tilt (-5.4916391e-09 2.538301e-06 -3.1787426e-08) triclinic box = (-3.0810923 -1.7788696 -2.4366657) to (3.0810923 1.7788696 2.4366657) with tilt (-5.4930182e-09 2.538301e-06 -3.1787426e-08) triclinic box = (-3.0810923 -1.7788696 -2.4366657) to (3.0810923 1.7788696 2.4366657) with tilt (-5.4930182e-09 2.5389385e-06 -3.1787426e-08) triclinic box = (-3.0810923 -1.7788696 -2.4366657) to (3.0810923 1.7788696 2.4366657) with tilt (-5.4930182e-09 2.5389385e-06 -3.1795409e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117242 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012126415 estimated relative force accuracy = 3.6518339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.19140417 -4.3274114 15882.885 15882.835 21491.628 0.0040467598 -0.010235779 -0.00042565631 -99.792478 15675.189 15675.139 21210.588 0.0039938414 -0.010101928 -0.00042009012 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818659 -1.7788696 -2.4366657) to (3.0818659 1.7788696 2.4366657) with tilt (-5.4930182e-09 2.5389385e-06 -3.1795409e-08) triclinic box = (-3.0818659 -1.7793162 -2.4366657) to (3.0818659 1.7793162 2.4366657) with tilt (-5.4930182e-09 2.5389385e-06 -3.1795409e-08) triclinic box = (-3.0818659 -1.7793162 -2.4372775) to (3.0818659 1.7793162 2.4372775) with tilt (-5.4930182e-09 2.5389385e-06 -3.1795409e-08) triclinic box = (-3.0818659 -1.7793162 -2.4372775) to (3.0818659 1.7793162 2.4372775) with tilt (-5.4943974e-09 2.5389385e-06 -3.1795409e-08) triclinic box = (-3.0818659 -1.7793162 -2.4372775) to (3.0818659 1.7793162 2.4372775) with tilt (-5.4943974e-09 2.5395759e-06 -3.1795409e-08) triclinic box = (-3.0818659 -1.7793162 -2.4372775) to (3.0818659 1.7793162 2.4372775) with tilt (-5.4943974e-09 2.5395759e-06 -3.1803391e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116063 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012130533 estimated relative force accuracy = 3.6530739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.18029297 -4.3274939 14910.739 14910.768 20130.306 0.0032009028 -0.013328757 0.0027567958 -99.794381 14715.755 14715.783 19867.068 0.0031590454 -0.01315446 0.0027207459 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826394 -1.7793162 -2.4372775) to (3.0826394 1.7793162 2.4372775) with tilt (-5.4943974e-09 2.5395759e-06 -3.1803391e-08) triclinic box = (-3.0826394 -1.7797629 -2.4372775) to (3.0826394 1.7797629 2.4372775) with tilt (-5.4943974e-09 2.5395759e-06 -3.1803391e-08) triclinic box = (-3.0826394 -1.7797629 -2.4378893) to (3.0826394 1.7797629 2.4378893) with tilt (-5.4943974e-09 2.5395759e-06 -3.1803391e-08) triclinic box = (-3.0826394 -1.7797629 -2.4378893) to (3.0826394 1.7797629 2.4378893) with tilt (-5.4957765e-09 2.5395759e-06 -3.1803391e-08) triclinic box = (-3.0826394 -1.7797629 -2.4378893) to (3.0826394 1.7797629 2.4378893) with tilt (-5.4957765e-09 2.5402134e-06 -3.1803391e-08) triclinic box = (-3.0826394 -1.7797629 -2.4378893) to (3.0826394 1.7797629 2.4378893) with tilt (-5.4957765e-09 2.5402134e-06 -3.1811374e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31114883 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134658 estimated relative force accuracy = 3.6543161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.16918073 -4.3275759 13943.847 13943.838 18773.25 -0.00082744156 -0.024364506 0.0040932736 -99.796271 13761.507 13761.499 18527.757 -0.00081662133 -0.024045898 0.004039747 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.083413 -1.7797629 -2.4378893) to (3.083413 1.7797629 2.4378893) with tilt (-5.4957765e-09 2.5402134e-06 -3.1811374e-08) triclinic box = (-3.083413 -1.7802095 -2.4378893) to (3.083413 1.7802095 2.4378893) with tilt (-5.4957765e-09 2.5402134e-06 -3.1811374e-08) triclinic box = (-3.083413 -1.7802095 -2.438501) to (3.083413 1.7802095 2.438501) with tilt (-5.4957765e-09 2.5402134e-06 -3.1811374e-08) triclinic box = (-3.083413 -1.7802095 -2.438501) to (3.083413 1.7802095 2.438501) with tilt (-5.4971556e-09 2.5402134e-06 -3.1811374e-08) triclinic box = (-3.083413 -1.7802095 -2.438501) to (3.083413 1.7802095 2.438501) with tilt (-5.4971556e-09 2.5408508e-06 -3.1811374e-08) triclinic box = (-3.083413 -1.7802095 -2.438501) to (3.083413 1.7802095 2.438501) with tilt (-5.4971556e-09 2.5408508e-06 -3.1819357e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113704 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138789 estimated relative force accuracy = 3.6555604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.1580693 -4.327653 12982.025 12982.013 17420.418 0.004453287 -0.022595505 0.0088553736 -99.79805 12812.263 12812.251 17192.616 0.0043950526 -0.02230003 0.0087395743 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841865 -1.7802095 -2.438501) to (3.0841865 1.7802095 2.438501) with tilt (-5.4971556e-09 2.5408508e-06 -3.1819357e-08) triclinic box = (-3.0841865 -1.7806561 -2.438501) to (3.0841865 1.7806561 2.438501) with tilt (-5.4971556e-09 2.5408508e-06 -3.1819357e-08) triclinic box = (-3.0841865 -1.7806561 -2.4391128) to (3.0841865 1.7806561 2.4391128) with tilt (-5.4971556e-09 2.5408508e-06 -3.1819357e-08) triclinic box = (-3.0841865 -1.7806561 -2.4391128) to (3.0841865 1.7806561 2.4391128) with tilt (-5.4985347e-09 2.5408508e-06 -3.1819357e-08) triclinic box = (-3.0841865 -1.7806561 -2.4391128) to (3.0841865 1.7806561 2.4391128) with tilt (-5.4985347e-09 2.5414883e-06 -3.1819357e-08) triclinic box = (-3.0841865 -1.7806561 -2.4391128) to (3.0841865 1.7806561 2.4391128) with tilt (-5.4985347e-09 2.5414883e-06 -3.182734e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112526 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142928 estimated relative force accuracy = 3.6568067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.14695867 -4.3277194 12025.145 12025.15 16072.42 0.001048167 -0.020403036 0.0021444232 -99.799581 11867.895 11867.901 15862.245 0.0010344604 -0.020136231 0.0021163812 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0849601 -1.7806561 -2.4391128) to (3.0849601 1.7806561 2.4391128) with tilt (-5.4985347e-09 2.5414883e-06 -3.182734e-08) triclinic box = (-3.0849601 -1.7811027 -2.4391128) to (3.0849601 1.7811027 2.4391128) with tilt (-5.4985347e-09 2.5414883e-06 -3.182734e-08) triclinic box = (-3.0849601 -1.7811027 -2.4397246) to (3.0849601 1.7811027 2.4397246) with tilt (-5.4985347e-09 2.5414883e-06 -3.182734e-08) triclinic box = (-3.0849601 -1.7811027 -2.4397246) to (3.0849601 1.7811027 2.4397246) with tilt (-5.4999138e-09 2.5414883e-06 -3.182734e-08) triclinic box = (-3.0849601 -1.7811027 -2.4397246) to (3.0849601 1.7811027 2.4397246) with tilt (-5.4999138e-09 2.5421257e-06 -3.182734e-08) triclinic box = (-3.0849601 -1.7811027 -2.4397246) to (3.0849601 1.7811027 2.4397246) with tilt (-5.4999138e-09 2.5421257e-06 -3.1835323e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111347 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012147074 estimated relative force accuracy = 3.6580552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.13584856 -4.3277882 11072.336 11072.351 14728.248 -0.00047013116 -0.014169014 0.00038042409 -99.801167 10927.546 10927.56 14535.65 -0.00046398338 -0.013983729 0.00037544938 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857337 -1.7811027 -2.4397246) to (3.0857337 1.7811027 2.4397246) with tilt (-5.4999138e-09 2.5421257e-06 -3.1835323e-08) triclinic box = (-3.0857337 -1.7815493 -2.4397246) to (3.0857337 1.7815493 2.4397246) with tilt (-5.4999138e-09 2.5421257e-06 -3.1835323e-08) triclinic box = (-3.0857337 -1.7815493 -2.4403363) to (3.0857337 1.7815493 2.4403363) with tilt (-5.4999138e-09 2.5421257e-06 -3.1835323e-08) triclinic box = (-3.0857337 -1.7815493 -2.4403363) to (3.0857337 1.7815493 2.4403363) with tilt (-5.5012929e-09 2.5421257e-06 -3.1835323e-08) triclinic box = (-3.0857337 -1.7815493 -2.4403363) to (3.0857337 1.7815493 2.4403363) with tilt (-5.5012929e-09 2.5427631e-06 -3.1835323e-08) triclinic box = (-3.0857337 -1.7815493 -2.4403363) to (3.0857337 1.7815493 2.4403363) with tilt (-5.5012929e-09 2.5427631e-06 -3.1843305e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110168 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012151226 estimated relative force accuracy = 3.6593058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.12473916 -4.3278456 10125.556 10125.558 13389.31 0.0013805004 0.0064583744 0.0057077243 -99.80249 9993.147 9993.1486 13214.222 0.001362448 0.00637392 0.0056330859 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0865072 -1.7815493 -2.4403363) to (3.0865072 1.7815493 2.4403363) with tilt (-5.5012929e-09 2.5427631e-06 -3.1843305e-08) triclinic box = (-3.0865072 -1.7819959 -2.4403363) to (3.0865072 1.7819959 2.4403363) with tilt (-5.5012929e-09 2.5427631e-06 -3.1843305e-08) triclinic box = (-3.0865072 -1.7819959 -2.4409481) to (3.0865072 1.7819959 2.4409481) with tilt (-5.5012929e-09 2.5427631e-06 -3.1843305e-08) triclinic box = (-3.0865072 -1.7819959 -2.4409481) to (3.0865072 1.7819959 2.4409481) with tilt (-5.502672e-09 2.5427631e-06 -3.1843305e-08) triclinic box = (-3.0865072 -1.7819959 -2.4409481) to (3.0865072 1.7819959 2.4409481) with tilt (-5.502672e-09 2.5434006e-06 -3.1843305e-08) triclinic box = (-3.0865072 -1.7819959 -2.4409481) to (3.0865072 1.7819959 2.4409481) with tilt (-5.502672e-09 2.5434006e-06 -3.1851288e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110899 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012155386 estimated relative force accuracy = 3.6605584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.11362948 -4.3278994 9182.9509 9182.9624 12054.495 0.0002080314 -0.023374393 0.0058709968 -99.803732 9062.8679 9062.8792 11896.862 0.00020531103 -0.023068732 0.0057942233 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0872808 -1.7819959 -2.4409481) to (3.0872808 1.7819959 2.4409481) with tilt (-5.502672e-09 2.5434006e-06 -3.1851288e-08) triclinic box = (-3.0872808 -1.7824425 -2.4409481) to (3.0872808 1.7824425 2.4409481) with tilt (-5.502672e-09 2.5434006e-06 -3.1851288e-08) triclinic box = (-3.0872808 -1.7824425 -2.4415599) to (3.0872808 1.7824425 2.4415599) with tilt (-5.502672e-09 2.5434006e-06 -3.1851288e-08) triclinic box = (-3.0872808 -1.7824425 -2.4415599) to (3.0872808 1.7824425 2.4415599) with tilt (-5.5040512e-09 2.5434006e-06 -3.1851288e-08) triclinic box = (-3.0872808 -1.7824425 -2.4415599) to (3.0872808 1.7824425 2.4415599) with tilt (-5.5040512e-09 2.544038e-06 -3.1851288e-08) triclinic box = (-3.0872808 -1.7824425 -2.4415599) to (3.0872808 1.7824425 2.4415599) with tilt (-5.5040512e-09 2.544038e-06 -3.1859271e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107811 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012159553 estimated relative force accuracy = 3.6618132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.10252149 -4.3279492 8245.1838 8245.1761 10723.589 -0.00058278754 -0.012581836 0.00032502328 -99.80488 8137.3638 8137.3561 10583.359 -0.00057516659 -0.012417307 0.00032077304 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880543 -1.7824425 -2.4415599) to (3.0880543 1.7824425 2.4415599) with tilt (-5.5040512e-09 2.544038e-06 -3.1859271e-08) triclinic box = (-3.0880543 -1.7828892 -2.4415599) to (3.0880543 1.7828892 2.4415599) with tilt (-5.5040512e-09 2.544038e-06 -3.1859271e-08) triclinic box = (-3.0880543 -1.7828892 -2.4421716) to (3.0880543 1.7828892 2.4421716) with tilt (-5.5040512e-09 2.544038e-06 -3.1859271e-08) triclinic box = (-3.0880543 -1.7828892 -2.4421716) to (3.0880543 1.7828892 2.4421716) with tilt (-5.5054303e-09 2.544038e-06 -3.1859271e-08) triclinic box = (-3.0880543 -1.7828892 -2.4421716) to (3.0880543 1.7828892 2.4421716) with tilt (-5.5054303e-09 2.5446755e-06 -3.1859271e-08) triclinic box = (-3.0880543 -1.7828892 -2.4421716) to (3.0880543 1.7828892 2.4421716) with tilt (-5.5054303e-09 2.5446755e-06 -3.1867254e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31106633 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163726 estimated relative force accuracy = 3.6630701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.091413828 -4.3279913 7312.4072 7312.3862 9397.6582 0.0080025281 -0.027076736 -0.0042197154 -99.80585 7216.7848 7216.7641 9274.7675 0.0078978811 -0.026722661 -0.0041645353 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0888279 -1.7828892 -2.4421716) to (3.0888279 1.7828892 2.4421716) with tilt (-5.5054303e-09 2.5446755e-06 -3.1867254e-08) triclinic box = (-3.0888279 -1.7833358 -2.4421716) to (3.0888279 1.7833358 2.4421716) with tilt (-5.5054303e-09 2.5446755e-06 -3.1867254e-08) triclinic box = (-3.0888279 -1.7833358 -2.4427834) to (3.0888279 1.7833358 2.4427834) with tilt (-5.5054303e-09 2.5446755e-06 -3.1867254e-08) triclinic box = (-3.0888279 -1.7833358 -2.4427834) to (3.0888279 1.7833358 2.4427834) with tilt (-5.5068094e-09 2.5446755e-06 -3.1867254e-08) triclinic box = (-3.0888279 -1.7833358 -2.4427834) to (3.0888279 1.7833358 2.4427834) with tilt (-5.5068094e-09 2.5453129e-06 -3.1867254e-08) triclinic box = (-3.0888279 -1.7833358 -2.4427834) to (3.0888279 1.7833358 2.4427834) with tilt (-5.5068094e-09 2.5453129e-06 -3.1875236e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105455 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167907 estimated relative force accuracy = 3.6643291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.080306311 -4.328028 6384.7295 6384.7463 8076.2648 -0.00017323952 -0.020027091 0.0024637479 -99.806698 6301.2381 6301.2547 7970.6536 -0.00017097411 -0.019765202 0.0024315301 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0896015 -1.7833358 -2.4427834) to (3.0896015 1.7833358 2.4427834) with tilt (-5.5068094e-09 2.5453129e-06 -3.1875236e-08) triclinic box = (-3.0896015 -1.7837824 -2.4427834) to (3.0896015 1.7837824 2.4427834) with tilt (-5.5068094e-09 2.5453129e-06 -3.1875236e-08) triclinic box = (-3.0896015 -1.7837824 -2.4433952) to (3.0896015 1.7837824 2.4433952) with tilt (-5.5068094e-09 2.5453129e-06 -3.1875236e-08) triclinic box = (-3.0896015 -1.7837824 -2.4433952) to (3.0896015 1.7837824 2.4433952) with tilt (-5.5081885e-09 2.5453129e-06 -3.1875236e-08) triclinic box = (-3.0896015 -1.7837824 -2.4433952) to (3.0896015 1.7837824 2.4433952) with tilt (-5.5081885e-09 2.5459504e-06 -3.1875236e-08) triclinic box = (-3.0896015 -1.7837824 -2.4433952) to (3.0896015 1.7837824 2.4433952) with tilt (-5.5081885e-09 2.5459504e-06 -3.1883219e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104277 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012172095 estimated relative force accuracy = 3.6655901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.069200234 -4.328062 5461.2455 5461.2556 6758.2814 0.0030362799 -0.027749427 0.0051007681 -99.807481 5389.8303 5389.8402 6669.9051 0.0029965753 -0.027386555 0.0050340667 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 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 | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5384 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5384 Ave neighs/atom = 538.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.090375 -1.7837824 -2.4433952) to (3.090375 1.7837824 2.4433952) with tilt (-5.5081885e-09 2.5459504e-06 -3.1883219e-08) triclinic box = (-3.090375 -1.784229 -2.4433952) to (3.090375 1.784229 2.4433952) with tilt (-5.5081885e-09 2.5459504e-06 -3.1883219e-08) triclinic box = (-3.090375 -1.784229 -2.4440069) to (3.090375 1.784229 2.4440069) with tilt (-5.5081885e-09 2.5459504e-06 -3.1883219e-08) triclinic box = (-3.090375 -1.784229 -2.4440069) to (3.090375 1.784229 2.4440069) with tilt (-5.5095676e-09 2.5459504e-06 -3.1883219e-08) triclinic box = (-3.090375 -1.784229 -2.4440069) to (3.090375 1.784229 2.4440069) with tilt (-5.5095676e-09 2.5465878e-06 -3.1883219e-08) triclinic box = (-3.090375 -1.784229 -2.4440069) to (3.090375 1.784229 2.4440069) with tilt (-5.5095676e-09 2.5465878e-06 -3.1891202e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.311031 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012176289 estimated relative force accuracy = 3.6668533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.058094002 -4.3280904 4542.4432 4542.4402 5444.7843 0.0026502559 -0.017797589 0.0026251788 -99.808136 4483.0429 4483.0399 5373.5844 0.0026155992 -0.017564855 0.00259085 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911486 -1.784229 -2.4440069) to (3.0911486 1.784229 2.4440069) with tilt (-5.5095676e-09 2.5465878e-06 -3.1891202e-08) triclinic box = (-3.0911486 -1.7846756 -2.4440069) to (3.0911486 1.7846756 2.4440069) with tilt (-5.5095676e-09 2.5465878e-06 -3.1891202e-08) triclinic box = (-3.0911486 -1.7846756 -2.4446187) to (3.0911486 1.7846756 2.4446187) with tilt (-5.5095676e-09 2.5465878e-06 -3.1891202e-08) triclinic box = (-3.0911486 -1.7846756 -2.4446187) to (3.0911486 1.7846756 2.4446187) with tilt (-5.5109467e-09 2.5465878e-06 -3.1891202e-08) triclinic box = (-3.0911486 -1.7846756 -2.4446187) to (3.0911486 1.7846756 2.4446187) with tilt (-5.5109467e-09 2.5472252e-06 -3.1891202e-08) triclinic box = (-3.0911486 -1.7846756 -2.4446187) to (3.0911486 1.7846756 2.4446187) with tilt (-5.5109467e-09 2.5472252e-06 -3.1899185e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31101922 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012180491 estimated relative force accuracy = 3.6681186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.046988655 -4.3281088 3629.2215 3629.1879 4136.8226 0.00120961 -0.015718095 0.0087356195 -99.80856 3581.7631 3581.7299 4082.7265 0.0011937923 -0.015512554 0.0086213861 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0919221 -1.7846756 -2.4446187) to (3.0919221 1.7846756 2.4446187) with tilt (-5.5109467e-09 2.5472252e-06 -3.1899185e-08) triclinic box = (-3.0919221 -1.7851222 -2.4446187) to (3.0919221 1.7851222 2.4446187) with tilt (-5.5109467e-09 2.5472252e-06 -3.1899185e-08) triclinic box = (-3.0919221 -1.7851222 -2.4452305) to (3.0919221 1.7851222 2.4452305) with tilt (-5.5109467e-09 2.5472252e-06 -3.1899185e-08) triclinic box = (-3.0919221 -1.7851222 -2.4452305) to (3.0919221 1.7851222 2.4452305) with tilt (-5.5123259e-09 2.5472252e-06 -3.1899185e-08) triclinic box = (-3.0919221 -1.7851222 -2.4452305) to (3.0919221 1.7851222 2.4452305) with tilt (-5.5123259e-09 2.5478627e-06 -3.1899185e-08) triclinic box = (-3.0919221 -1.7851222 -2.4452305) to (3.0919221 1.7851222 2.4452305) with tilt (-5.5123259e-09 2.5478627e-06 -3.1907168e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100745 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184699 estimated relative force accuracy = 3.6693859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.035883546 -4.3281272 2720.1388 2720.1167 2832.0495 0.002861406 -0.021330427 -0.001273401 -99.808986 2684.5683 2684.5465 2795.0155 0.0028239882 -0.021051495 -0.0012567491 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0926957 -1.7851222 -2.4452305) to (3.0926957 1.7851222 2.4452305) with tilt (-5.5123259e-09 2.5478627e-06 -3.1907168e-08) triclinic box = (-3.0926957 -1.7855689 -2.4452305) to (3.0926957 1.7855689 2.4452305) with tilt (-5.5123259e-09 2.5478627e-06 -3.1907168e-08) triclinic box = (-3.0926957 -1.7855689 -2.4458422) to (3.0926957 1.7855689 2.4458422) with tilt (-5.5123259e-09 2.5478627e-06 -3.1907168e-08) triclinic box = (-3.0926957 -1.7855689 -2.4458422) to (3.0926957 1.7855689 2.4458422) with tilt (-5.513705e-09 2.5478627e-06 -3.1907168e-08) triclinic box = (-3.0926957 -1.7855689 -2.4458422) to (3.0926957 1.7855689 2.4458422) with tilt (-5.513705e-09 2.5485001e-06 -3.1907168e-08) triclinic box = (-3.0926957 -1.7855689 -2.4458422) to (3.0926957 1.7855689 2.4458422) with tilt (-5.513705e-09 2.5485001e-06 -3.191515e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099568 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188914 estimated relative force accuracy = 3.6706554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.024779689 -4.3281396 1815.2798 1815.2667 1531.2008 -0.0030509063 -0.020679951 0.0029718271 -99.809271 1791.5419 1791.5289 1511.1777 -0.0030110104 -0.020409525 0.0029329653 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934693 -1.7855689 -2.4458422) to (3.0934693 1.7855689 2.4458422) with tilt (-5.513705e-09 2.5485001e-06 -3.191515e-08) triclinic box = (-3.0934693 -1.7860155 -2.4458422) to (3.0934693 1.7860155 2.4458422) with tilt (-5.513705e-09 2.5485001e-06 -3.191515e-08) triclinic box = (-3.0934693 -1.7860155 -2.446454) to (3.0934693 1.7860155 2.446454) with tilt (-5.513705e-09 2.5485001e-06 -3.191515e-08) triclinic box = (-3.0934693 -1.7860155 -2.446454) to (3.0934693 1.7860155 2.446454) with tilt (-5.5150841e-09 2.5485001e-06 -3.191515e-08) triclinic box = (-3.0934693 -1.7860155 -2.446454) to (3.0934693 1.7860155 2.446454) with tilt (-5.5150841e-09 2.5491376e-06 -3.191515e-08) triclinic box = (-3.0934693 -1.7860155 -2.446454) to (3.0934693 1.7860155 2.446454) with tilt (-5.5150841e-09 2.5491376e-06 -3.1923133e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098391 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012193137 estimated relative force accuracy = 3.6719269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.013675955 -4.3281429 916.0935 916.08212 235.99019 0.0015284372 -0.01924213 -0.0015924528 -99.809348 904.11399 904.10276 232.9042 0.0015084503 -0.018990506 -0.0015716287 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942428 -1.7860155 -2.446454) to (3.0942428 1.7860155 2.446454) with tilt (-5.5150841e-09 2.5491376e-06 -3.1923133e-08) triclinic box = (-3.0942428 -1.7864621 -2.446454) to (3.0942428 1.7864621 2.446454) with tilt (-5.5150841e-09 2.5491376e-06 -3.1923133e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5150841e-09 2.5491376e-06 -3.1923133e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.5491376e-06 -3.1923133e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1923133e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097214 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197366 estimated relative force accuracy = 3.6732006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.0042079262 -4.3281453 20.769825 20.762495 -1055.7393 0.001870312 -0.010456191 -0.0074599228 -99.809402 20.498223 20.49099 -1041.9337 0.0018458544 -0.010319458 -0.0073623714 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0950164 -1.7864621 -2.4470658) to (3.0950164 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0950164 -1.7869087 -2.4470658) to (3.0950164 1.7869087 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0950164 -1.7869087 -2.4476775) to (3.0950164 1.7869087 2.4476775) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0950164 -1.7869087 -2.4476775) to (3.0950164 1.7869087 2.4476775) with tilt (-5.5178423e-09 2.549775e-06 -3.1931116e-08) triclinic box = (-3.0950164 -1.7869087 -2.4476775) to (3.0950164 1.7869087 2.4476775) with tilt (-5.5178423e-09 2.5504125e-06 -3.1931116e-08) triclinic box = (-3.0950164 -1.7869087 -2.4476775) to (3.0950164 1.7869087 2.4476775) with tilt (-5.5178423e-09 2.5504125e-06 -3.1939099e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096037 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201602 estimated relative force accuracy = 3.6744763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.0085302118 -4.3281412 -869.55332 -869.58119 -2344.0251 -0.0056042607 -0.011289201 -0.0082725142 -99.809308 -858.1824 -858.20991 -2313.3729 -0.0055309753 -0.011141576 -0.0081643368 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0957899 -1.7869087 -2.4476775) to (3.0957899 1.7869087 2.4476775) with tilt (-5.5178423e-09 2.5504125e-06 -3.1939099e-08) triclinic box = (-3.0957899 -1.7873553 -2.4476775) to (3.0957899 1.7873553 2.4476775) with tilt (-5.5178423e-09 2.5504125e-06 -3.1939099e-08) triclinic box = (-3.0957899 -1.7873553 -2.4482893) to (3.0957899 1.7873553 2.4482893) with tilt (-5.5178423e-09 2.5504125e-06 -3.1939099e-08) triclinic box = (-3.0957899 -1.7873553 -2.4482893) to (3.0957899 1.7873553 2.4482893) with tilt (-5.5192214e-09 2.5504125e-06 -3.1939099e-08) triclinic box = (-3.0957899 -1.7873553 -2.4482893) to (3.0957899 1.7873553 2.4482893) with tilt (-5.5192214e-09 2.5510499e-06 -3.1939099e-08) triclinic box = (-3.0957899 -1.7873553 -2.4482893) to (3.0957899 1.7873553 2.4482893) with tilt (-5.5192214e-09 2.5510499e-06 -3.1947081e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3109486 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205846 estimated relative force accuracy = 3.6757541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.019631099 -4.3281324 -1755.5914 -1755.599 -3627.2097 0.00015012491 -0.01322633 0.0035898507 -99.809106 -1732.634 -1732.6415 -3579.7777 0.00014816177 -0.013053373 0.0035429072 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965635 -1.7873553 -2.4482893) to (3.0965635 1.7873553 2.4482893) with tilt (-5.5192214e-09 2.5510499e-06 -3.1947081e-08) triclinic box = (-3.0965635 -1.7878019 -2.4482893) to (3.0965635 1.7878019 2.4482893) with tilt (-5.5192214e-09 2.5510499e-06 -3.1947081e-08) triclinic box = (-3.0965635 -1.7878019 -2.4489011) to (3.0965635 1.7878019 2.4489011) with tilt (-5.5192214e-09 2.5510499e-06 -3.1947081e-08) triclinic box = (-3.0965635 -1.7878019 -2.4489011) to (3.0965635 1.7878019 2.4489011) with tilt (-5.5206006e-09 2.5510499e-06 -3.1947081e-08) triclinic box = (-3.0965635 -1.7878019 -2.4489011) to (3.0965635 1.7878019 2.4489011) with tilt (-5.5206006e-09 2.5516874e-06 -3.1947081e-08) triclinic box = (-3.0965635 -1.7878019 -2.4489011) to (3.0965635 1.7878019 2.4489011) with tilt (-5.5206006e-09 2.5516874e-06 -3.1955064e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093684 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012210096 estimated relative force accuracy = 3.6770341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.030733036 -4.3281131 -2636.4662 -2636.4415 -4905.7372 0.0016010224 -0.017307547 0.0085902929 -99.80866 -2601.9899 -2601.9654 -4841.5862 0.0015800862 -0.017081221 0.0084779599 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973371 -1.7878019 -2.4489011) to (3.0973371 1.7878019 2.4489011) with tilt (-5.5206006e-09 2.5516874e-06 -3.1955064e-08) triclinic box = (-3.0973371 -1.7882485 -2.4489011) to (3.0973371 1.7882485 2.4489011) with tilt (-5.5206006e-09 2.5516874e-06 -3.1955064e-08) triclinic box = (-3.0973371 -1.7882485 -2.4495128) to (3.0973371 1.7882485 2.4495128) with tilt (-5.5206006e-09 2.5516874e-06 -3.1955064e-08) triclinic box = (-3.0973371 -1.7882485 -2.4495128) to (3.0973371 1.7882485 2.4495128) with tilt (-5.5219797e-09 2.5516874e-06 -3.1955064e-08) triclinic box = (-3.0973371 -1.7882485 -2.4495128) to (3.0973371 1.7882485 2.4495128) with tilt (-5.5219797e-09 2.5523248e-06 -3.1955064e-08) triclinic box = (-3.0973371 -1.7882485 -2.4495128) to (3.0973371 1.7882485 2.4495128) with tilt (-5.5219797e-09 2.5523248e-06 -3.1963047e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092507 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012214353 estimated relative force accuracy = 3.6783161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.041833958 -4.3280971 -3513.437 -3513.4162 -6181.4537 -0.00022397226 -0.021750401 0.012785973 -99.808291 -3467.4927 -3467.4722 -6100.6205 -0.00022104344 -0.021465977 0.012618774 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 atoms 433.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0981106 -1.7882485 -2.4495128) to (3.0981106 1.7882485 2.4495128) with tilt (-5.5219797e-09 2.5523248e-06 -3.1963047e-08) triclinic box = (-3.0981106 -1.7886952 -2.4495128) to (3.0981106 1.7886952 2.4495128) with tilt (-5.5219797e-09 2.5523248e-06 -3.1963047e-08) triclinic box = (-3.0981106 -1.7886952 -2.4501246) to (3.0981106 1.7886952 2.4501246) with tilt (-5.5219797e-09 2.5523248e-06 -3.1963047e-08) triclinic box = (-3.0981106 -1.7886952 -2.4501246) to (3.0981106 1.7886952 2.4501246) with tilt (-5.5233588e-09 2.5523248e-06 -3.1963047e-08) triclinic box = (-3.0981106 -1.7886952 -2.4501246) to (3.0981106 1.7886952 2.4501246) with tilt (-5.5233588e-09 2.5529622e-06 -3.1963047e-08) triclinic box = (-3.0981106 -1.7886952 -2.4501246) to (3.0981106 1.7886952 2.4501246) with tilt (-5.5233588e-09 2.5529622e-06 -3.197103e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091331 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218617 estimated relative force accuracy = 3.6796002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.052933608 -4.3280634 -4381.9366 -4381.956 -7449.7144 0.0025353421 -0.025053418 0.0030954617 -99.807515 -4324.6351 -4324.6543 -7352.2965 0.0025021881 -0.024725801 0.0030549832 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0988842 -1.7886952 -2.4501246) to (3.0988842 1.7886952 2.4501246) with tilt (-5.5233588e-09 2.5529622e-06 -3.197103e-08) triclinic box = (-3.0988842 -1.7891418 -2.4501246) to (3.0988842 1.7891418 2.4501246) with tilt (-5.5233588e-09 2.5529622e-06 -3.197103e-08) triclinic box = (-3.0988842 -1.7891418 -2.4507364) to (3.0988842 1.7891418 2.4507364) with tilt (-5.5233588e-09 2.5529622e-06 -3.197103e-08) triclinic box = (-3.0988842 -1.7891418 -2.4507364) to (3.0988842 1.7891418 2.4507364) with tilt (-5.5247379e-09 2.5529622e-06 -3.197103e-08) triclinic box = (-3.0988842 -1.7891418 -2.4507364) to (3.0988842 1.7891418 2.4507364) with tilt (-5.5247379e-09 2.5535997e-06 -3.197103e-08) triclinic box = (-3.0988842 -1.7891418 -2.4507364) to (3.0988842 1.7891418 2.4507364) with tilt (-5.5247379e-09 2.5535997e-06 -3.1979013e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090155 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222888 estimated relative force accuracy = 3.6808864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.064033652 -4.328028 -5249.346 -5249.3444 -8715.9015 0.0041066248 -0.0073284802 0.0066862195 -99.806697 -5180.7017 -5180.7001 -8601.926 0.0040529235 -0.0072326476 0.0065987856 Loop time of 5.51e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0996578 -1.7891418 -2.4507364) to (3.0996578 1.7891418 2.4507364) with tilt (-5.5247379e-09 2.5535997e-06 -3.1979013e-08) triclinic box = (-3.0996578 -1.7895884 -2.4507364) to (3.0996578 1.7895884 2.4507364) with tilt (-5.5247379e-09 2.5535997e-06 -3.1979013e-08) triclinic box = (-3.0996578 -1.7895884 -2.4513481) to (3.0996578 1.7895884 2.4513481) with tilt (-5.5247379e-09 2.5535997e-06 -3.1979013e-08) triclinic box = (-3.0996578 -1.7895884 -2.4513481) to (3.0996578 1.7895884 2.4513481) with tilt (-5.526117e-09 2.5535997e-06 -3.1979013e-08) triclinic box = (-3.0996578 -1.7895884 -2.4513481) to (3.0996578 1.7895884 2.4513481) with tilt (-5.526117e-09 2.5542371e-06 -3.1979013e-08) triclinic box = (-3.0996578 -1.7895884 -2.4513481) to (3.0996578 1.7895884 2.4513481) with tilt (-5.526117e-09 2.5542371e-06 -3.1986995e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108898 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012227166 estimated relative force accuracy = 3.6821746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.075131385 -4.3279973 -6112.7206 -6112.7405 -9978.8166 -0.0015158642 -0.022737128 0.0045133644 -99.805989 -6032.7862 -6032.8059 -9848.3262 -0.0014960417 -0.022439801 0.0044543444 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004313 -1.7895884 -2.4513481) to (3.1004313 1.7895884 2.4513481) with tilt (-5.526117e-09 2.5542371e-06 -3.1986995e-08) triclinic box = (-3.1004313 -1.790035 -2.4513481) to (3.1004313 1.790035 2.4513481) with tilt (-5.526117e-09 2.5542371e-06 -3.1986995e-08) triclinic box = (-3.1004313 -1.790035 -2.4519599) to (3.1004313 1.790035 2.4519599) with tilt (-5.526117e-09 2.5542371e-06 -3.1986995e-08) triclinic box = (-3.1004313 -1.790035 -2.4519599) to (3.1004313 1.790035 2.4519599) with tilt (-5.5274961e-09 2.5542371e-06 -3.1986995e-08) triclinic box = (-3.1004313 -1.790035 -2.4519599) to (3.1004313 1.790035 2.4519599) with tilt (-5.5274961e-09 2.5548746e-06 -3.1986995e-08) triclinic box = (-3.1004313 -1.790035 -2.4519599) to (3.1004313 1.790035 2.4519599) with tilt (-5.5274961e-09 2.5548746e-06 -3.1994978e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087804 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012231451 estimated relative force accuracy = 3.683465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.086231284 -4.3279571 -6971.441 -6971.4314 -11237.549 0.0038623856 -0.014259587 -0.0087514972 -99.805063 -6880.2773 -6880.2678 -11090.598 0.0038118782 -0.014073118 -0.0086370562 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1012049 -1.790035 -2.4519599) to (3.1012049 1.790035 2.4519599) with tilt (-5.5274961e-09 2.5548746e-06 -3.1994978e-08) triclinic box = (-3.1012049 -1.7904816 -2.4519599) to (3.1012049 1.7904816 2.4519599) with tilt (-5.5274961e-09 2.5548746e-06 -3.1994978e-08) triclinic box = (-3.1012049 -1.7904816 -2.4525717) to (3.1012049 1.7904816 2.4525717) with tilt (-5.5274961e-09 2.5548746e-06 -3.1994978e-08) triclinic box = (-3.1012049 -1.7904816 -2.4525717) to (3.1012049 1.7904816 2.4525717) with tilt (-5.5288752e-09 2.5548746e-06 -3.1994978e-08) triclinic box = (-3.1012049 -1.7904816 -2.4525717) to (3.1012049 1.7904816 2.4525717) with tilt (-5.5288752e-09 2.555512e-06 -3.1994978e-08) triclinic box = (-3.1012049 -1.7904816 -2.4525717) to (3.1012049 1.7904816 2.4525717) with tilt (-5.5288752e-09 2.555512e-06 -3.2002961e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086628 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235742 estimated relative force accuracy = 3.6847575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.097328063 -4.3279098 -7825.5584 -7825.5498 -12492.047 0.0020889138 -0.0025223571 0.0016306494 -99.803971 -7723.2257 -7723.2172 -12328.692 0.0020615977 -0.0024893729 0.0016093258 Loop time of 4.6e-07 on 1 procs for 0 steps with 10 atoms 217.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019784 -1.7904816 -2.4525717) to (3.1019784 1.7904816 2.4525717) with tilt (-5.5288752e-09 2.555512e-06 -3.2002961e-08) triclinic box = (-3.1019784 -1.7909282 -2.4525717) to (3.1019784 1.7909282 2.4525717) with tilt (-5.5288752e-09 2.555512e-06 -3.2002961e-08) triclinic box = (-3.1019784 -1.7909282 -2.4531834) to (3.1019784 1.7909282 2.4531834) with tilt (-5.5288752e-09 2.555512e-06 -3.2002961e-08) triclinic box = (-3.1019784 -1.7909282 -2.4531834) to (3.1019784 1.7909282 2.4531834) with tilt (-5.5302544e-09 2.555512e-06 -3.2002961e-08) triclinic box = (-3.1019784 -1.7909282 -2.4531834) to (3.1019784 1.7909282 2.4531834) with tilt (-5.5302544e-09 2.5561495e-06 -3.2002961e-08) triclinic box = (-3.1019784 -1.7909282 -2.4531834) to (3.1019784 1.7909282 2.4531834) with tilt (-5.5302544e-09 2.5561495e-06 -3.2010944e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31085453 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012240041 estimated relative force accuracy = 3.686052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.10842401 -4.3278614 -8675.8172 -8675.8167 -13742.139 0.0043476792 -0.0070812997 -0.0066639721 -99.802857 -8562.3659 -8562.3653 -13562.437 0.0042908257 -0.0069886994 -0.0065768291 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.102752 -1.7909282 -2.4531834) to (3.102752 1.7909282 2.4531834) with tilt (-5.5302544e-09 2.5561495e-06 -3.2010944e-08) triclinic box = (-3.102752 -1.7913749 -2.4531834) to (3.102752 1.7913749 2.4531834) with tilt (-5.5302544e-09 2.5561495e-06 -3.2010944e-08) triclinic box = (-3.102752 -1.7913749 -2.4537952) to (3.102752 1.7913749 2.4537952) with tilt (-5.5302544e-09 2.5561495e-06 -3.2010944e-08) triclinic box = (-3.102752 -1.7913749 -2.4537952) to (3.102752 1.7913749 2.4537952) with tilt (-5.5316335e-09 2.5561495e-06 -3.2010944e-08) triclinic box = (-3.102752 -1.7913749 -2.4537952) to (3.102752 1.7913749 2.4537952) with tilt (-5.5316335e-09 2.5567869e-06 -3.2010944e-08) triclinic box = (-3.102752 -1.7913749 -2.4537952) to (3.102752 1.7913749 2.4537952) with tilt (-5.5316335e-09 2.5567869e-06 -3.2018926e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084278 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012244347 estimated relative force accuracy = 3.6873486e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.11952225 -4.3278045 -9520.8549 -9520.8383 -14988.582 -0.0026573609 -0.0032754611 -0.002577128 -99.801544 -9396.3532 -9396.3368 -14792.581 -0.0026226113 -0.0032326288 -0.0025434276 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035256 -1.7913749 -2.4537952) to (3.1035256 1.7913749 2.4537952) with tilt (-5.5316335e-09 2.5567869e-06 -3.2018926e-08) triclinic box = (-3.1035256 -1.7918215 -2.4537952) to (3.1035256 1.7918215 2.4537952) with tilt (-5.5316335e-09 2.5567869e-06 -3.2018926e-08) triclinic box = (-3.1035256 -1.7918215 -2.454407) to (3.1035256 1.7918215 2.454407) with tilt (-5.5316335e-09 2.5567869e-06 -3.2018926e-08) triclinic box = (-3.1035256 -1.7918215 -2.454407) to (3.1035256 1.7918215 2.454407) with tilt (-5.5330126e-09 2.5567869e-06 -3.2018926e-08) triclinic box = (-3.1035256 -1.7918215 -2.454407) to (3.1035256 1.7918215 2.454407) with tilt (-5.5330126e-09 2.5574243e-06 -3.2018926e-08) triclinic box = (-3.1035256 -1.7918215 -2.454407) to (3.1035256 1.7918215 2.454407) with tilt (-5.5330126e-09 2.5574243e-06 -3.2026909e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31083103 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248659 estimated relative force accuracy = 3.6886473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.13061807 -4.3277464 -10362.21 -10362.192 -16231.702 0.0028905286 -0.021929611 0.00062252889 -99.800204 -10226.706 -10226.688 -16019.445 0.0028527299 -0.021642843 0.00061438825 Loop time of 3.41e-07 on 1 procs for 0 steps with 10 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1042991 -1.7918215 -2.454407) to (3.1042991 1.7918215 2.454407) with tilt (-5.5330126e-09 2.5574243e-06 -3.2026909e-08) triclinic box = (-3.1042991 -1.7922681 -2.454407) to (3.1042991 1.7922681 2.454407) with tilt (-5.5330126e-09 2.5574243e-06 -3.2026909e-08) triclinic box = (-3.1042991 -1.7922681 -2.4550187) to (3.1042991 1.7922681 2.4550187) with tilt (-5.5330126e-09 2.5574243e-06 -3.2026909e-08) triclinic box = (-3.1042991 -1.7922681 -2.4550187) to (3.1042991 1.7922681 2.4550187) with tilt (-5.5343917e-09 2.5574243e-06 -3.2026909e-08) triclinic box = (-3.1042991 -1.7922681 -2.4550187) to (3.1042991 1.7922681 2.4550187) with tilt (-5.5343917e-09 2.5580618e-06 -3.2026909e-08) triclinic box = (-3.1042991 -1.7922681 -2.4550187) to (3.1042991 1.7922681 2.4550187) with tilt (-5.5343917e-09 2.5580618e-06 -3.2034892e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31081928 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252979 estimated relative force accuracy = 3.6899481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.14171234 -4.3276782 -11198.076 -11198.093 -17469.005 0.00016450824 -0.015721563 0.002019592 -99.798632 -11051.641 -11051.659 -17240.568 0.00016235701 -0.015515976 0.0019931824 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050727 -1.7922681 -2.4550187) to (3.1050727 1.7922681 2.4550187) with tilt (-5.5343917e-09 2.5580618e-06 -3.2034892e-08) triclinic box = (-3.1050727 -1.7927147 -2.4550187) to (3.1050727 1.7927147 2.4550187) with tilt (-5.5343917e-09 2.5580618e-06 -3.2034892e-08) triclinic box = (-3.1050727 -1.7927147 -2.4556305) to (3.1050727 1.7927147 2.4556305) with tilt (-5.5343917e-09 2.5580618e-06 -3.2034892e-08) triclinic box = (-3.1050727 -1.7927147 -2.4556305) to (3.1050727 1.7927147 2.4556305) with tilt (-5.5357708e-09 2.5580618e-06 -3.2034892e-08) triclinic box = (-3.1050727 -1.7927147 -2.4556305) to (3.1050727 1.7927147 2.4556305) with tilt (-5.5357708e-09 2.5586992e-06 -3.2034892e-08) triclinic box = (-3.1050727 -1.7927147 -2.4556305) to (3.1050727 1.7927147 2.4556305) with tilt (-5.5357708e-09 2.5586992e-06 -3.2042875e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31080753 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012257305 estimated relative force accuracy = 3.691251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.15280758 -4.3276086 -12030.782 -12030.751 -18703.623 0.00094614994 -0.012371589 0.0029348508 -99.797027 -11873.458 -11873.428 -18459.041 0.00093377739 -0.012209809 0.0028964725 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058462 -1.7927147 -2.4556305) to (3.1058462 1.7927147 2.4556305) with tilt (-5.5357708e-09 2.5586992e-06 -3.2042875e-08) triclinic box = (-3.1058462 -1.7931613 -2.4556305) to (3.1058462 1.7931613 2.4556305) with tilt (-5.5357708e-09 2.5586992e-06 -3.2042875e-08) triclinic box = (-3.1058462 -1.7931613 -2.4562423) to (3.1058462 1.7931613 2.4562423) with tilt (-5.5357708e-09 2.5586992e-06 -3.2042875e-08) triclinic box = (-3.1058462 -1.7931613 -2.4562423) to (3.1058462 1.7931613 2.4562423) with tilt (-5.5371499e-09 2.5586992e-06 -3.2042875e-08) triclinic box = (-3.1058462 -1.7931613 -2.4562423) to (3.1058462 1.7931613 2.4562423) with tilt (-5.5371499e-09 2.5593367e-06 -3.2042875e-08) triclinic box = (-3.1058462 -1.7931613 -2.4562423) to (3.1058462 1.7931613 2.4562423) with tilt (-5.5371499e-09 2.5593367e-06 -3.2050858e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079578 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261638 estimated relative force accuracy = 3.6925559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.16390267 -4.327536 -12858.762 -12858.736 -19934.597 -0.00059805055 -0.018681035 0.00048786101 -99.795351 -12690.612 -12690.586 -19673.917 -0.00059023 -0.018436749 0.00048148138 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1066198 -1.7931613 -2.4562423) to (3.1066198 1.7931613 2.4562423) with tilt (-5.5371499e-09 2.5593367e-06 -3.2050858e-08) triclinic box = (-3.1066198 -1.7936079 -2.4562423) to (3.1066198 1.7936079 2.4562423) with tilt (-5.5371499e-09 2.5593367e-06 -3.2050858e-08) triclinic box = (-3.1066198 -1.7936079 -2.456854) to (3.1066198 1.7936079 2.456854) with tilt (-5.5371499e-09 2.5593367e-06 -3.2050858e-08) triclinic box = (-3.1066198 -1.7936079 -2.456854) to (3.1066198 1.7936079 2.456854) with tilt (-5.5385291e-09 2.5593367e-06 -3.2050858e-08) triclinic box = (-3.1066198 -1.7936079 -2.456854) to (3.1066198 1.7936079 2.456854) with tilt (-5.5385291e-09 2.5599741e-06 -3.2050858e-08) triclinic box = (-3.1066198 -1.7936079 -2.456854) to (3.1066198 1.7936079 2.456854) with tilt (-5.5385291e-09 2.5599741e-06 -3.205884e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078404 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265978 estimated relative force accuracy = 3.693863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.17499547 -4.327455 -13682.292 -13682.301 -21160.711 -0.00057782514 -0.016737157 0.0013347537 -99.793483 -13503.372 -13503.381 -20883.998 -0.00057026908 -0.01651829 0.0013172994 Loop time of 4.7e-07 on 1 procs for 0 steps with 10 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1073934 -1.7936079 -2.456854) to (3.1073934 1.7936079 2.456854) with tilt (-5.5385291e-09 2.5599741e-06 -3.205884e-08) triclinic box = (-3.1073934 -1.7940545 -2.456854) to (3.1073934 1.7940545 2.456854) with tilt (-5.5385291e-09 2.5599741e-06 -3.205884e-08) triclinic box = (-3.1073934 -1.7940545 -2.4574658) to (3.1073934 1.7940545 2.4574658) with tilt (-5.5385291e-09 2.5599741e-06 -3.205884e-08) triclinic box = (-3.1073934 -1.7940545 -2.4574658) to (3.1073934 1.7940545 2.4574658) with tilt (-5.5399082e-09 2.5599741e-06 -3.205884e-08) triclinic box = (-3.1073934 -1.7940545 -2.4574658) to (3.1073934 1.7940545 2.4574658) with tilt (-5.5399082e-09 2.5606116e-06 -3.205884e-08) triclinic box = (-3.1073934 -1.7940545 -2.4574658) to (3.1073934 1.7940545 2.4574658) with tilt (-5.5399082e-09 2.5606116e-06 -3.2066823e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3107723 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012270325 estimated relative force accuracy = 3.6951721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.18608874 -4.3273672 -14501.807 -14501.797 -22382.539 0.0096027468 0.0002423002 0.007837507 -99.791459 -14312.171 -14312.161 -22089.849 0.0094771742 0.0002391317 0.007735018 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1081669 -1.7940545 -2.4574658) to (3.1081669 1.7940545 2.4574658) with tilt (-5.5399082e-09 2.5606116e-06 -3.2066823e-08) triclinic box = (-3.1081669 -1.7945012 -2.4574658) to (3.1081669 1.7945012 2.4574658) with tilt (-5.5399082e-09 2.5606116e-06 -3.2066823e-08) triclinic box = (-3.1081669 -1.7945012 -2.4580776) to (3.1081669 1.7945012 2.4580776) with tilt (-5.5399082e-09 2.5606116e-06 -3.2066823e-08) triclinic box = (-3.1081669 -1.7945012 -2.4580776) to (3.1081669 1.7945012 2.4580776) with tilt (-5.5412873e-09 2.5606116e-06 -3.2066823e-08) triclinic box = (-3.1081669 -1.7945012 -2.4580776) to (3.1081669 1.7945012 2.4580776) with tilt (-5.5412873e-09 2.561249e-06 -3.2066823e-08) triclinic box = (-3.1081669 -1.7945012 -2.4580776) to (3.1081669 1.7945012 2.4580776) with tilt (-5.5412873e-09 2.561249e-06 -3.2074806e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076055 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012274679 estimated relative force accuracy = 3.6964833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.19718151 -4.32728 -15316.995 -15316.985 -23601.758 0.00089702403 -0.026887783 0.0057013673 -99.789447 -15116.698 -15116.689 -23293.124 0.00088529389 -0.026536178 0.0056268121 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1089405 -1.7945012 -2.4580776) to (3.1089405 1.7945012 2.4580776) with tilt (-5.5412873e-09 2.561249e-06 -3.2074806e-08) triclinic box = (-3.1089405 -1.7949478 -2.4580776) to (3.1089405 1.7949478 2.4580776) with tilt (-5.5412873e-09 2.561249e-06 -3.2074806e-08) triclinic box = (-3.1089405 -1.7949478 -2.4586893) to (3.1089405 1.7949478 2.4586893) with tilt (-5.5412873e-09 2.561249e-06 -3.2074806e-08) triclinic box = (-3.1089405 -1.7949478 -2.4586893) to (3.1089405 1.7949478 2.4586893) with tilt (-5.5426664e-09 2.561249e-06 -3.2074806e-08) triclinic box = (-3.1089405 -1.7949478 -2.4586893) to (3.1089405 1.7949478 2.4586893) with tilt (-5.5426664e-09 2.5618865e-06 -3.2074806e-08) triclinic box = (-3.1089405 -1.7949478 -2.4586893) to (3.1089405 1.7949478 2.4586893) with tilt (-5.5426664e-09 2.5618865e-06 -3.2082789e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31074881 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227904 estimated relative force accuracy = 3.6977965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.20827338 -4.3271849 -16127.718 -16127.709 -24816.416 -0.00063265377 -0.0038446183 0.0037255989 -99.787255 -15916.82 -15916.812 -24491.898 -0.00062438072 -0.0037943433 0.0036768802 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.109714 -1.7949478 -2.4586893) to (3.109714 1.7949478 2.4586893) with tilt (-5.5426664e-09 2.5618865e-06 -3.2082789e-08) triclinic box = (-3.109714 -1.7953944 -2.4586893) to (3.109714 1.7953944 2.4586893) with tilt (-5.5426664e-09 2.5618865e-06 -3.2082789e-08) triclinic box = (-3.109714 -1.7953944 -2.4593011) to (3.109714 1.7953944 2.4593011) with tilt (-5.5426664e-09 2.5618865e-06 -3.2082789e-08) triclinic box = (-3.109714 -1.7953944 -2.4593011) to (3.109714 1.7953944 2.4593011) with tilt (-5.5440455e-09 2.5618865e-06 -3.2082789e-08) triclinic box = (-3.109714 -1.7953944 -2.4593011) to (3.109714 1.7953944 2.4593011) with tilt (-5.5440455e-09 2.5625239e-06 -3.2082789e-08) triclinic box = (-3.109714 -1.7953944 -2.4593011) to (3.109714 1.7953944 2.4593011) with tilt (-5.5440455e-09 2.5625239e-06 -3.2090771e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073708 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012283408 estimated relative force accuracy = 3.6991119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 873 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0.21936394 -4.3270833 -16934.461 -16934.466 -26026.507 0.00087799831 -0.014106087 0.00018291791 -99.784911 -16713.013 -16713.018 -25686.166 0.00086651696 -0.013921625 0.00018052594 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 333.64816599064306502 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0942428 -1.7953944 -2.4593011) to (3.0942428 1.7953944 2.4593011) with tilt (-5.5440455e-09 2.5625239e-06 -3.2090771e-08) triclinic box = (-3.0942428 -1.7864621 -2.4593011) to (3.0942428 1.7864621 2.4593011) with tilt (-5.5440455e-09 2.5625239e-06 -3.2090771e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5440455e-09 2.5625239e-06 -3.2090771e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.5625239e-06 -3.2090771e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.2090771e-08) triclinic box = (-3.0942428 -1.7864621 -2.4470658) to (3.0942428 1.7864621 2.4470658) with tilt (-5.5164632e-09 2.549775e-06 -3.1931116e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097214 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012197366 estimated relative force accuracy = 3.6732006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 873 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 873 0 -4.3281453 20.769825 20.762495 -1055.7393 0.0018703098 -0.010456191 -0.007459926 -99.809402 20.498223 20.49099 -1041.9337 0.0018458522 -0.010319458 -0.0073623746 875 0 -4.3281459 98.668744 98.651418 -709.32955 -0.0031530844 -0.013684771 0.00090359969 -99.809417 97.378479 97.36138 -700.05384 -0.0031118524 -0.013505819 0.00089178356 Loop time of 0.00609024 on 1 procs for 2 steps with 10 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8094018216294 -99.809416745239 -99.809416745239 Force two-norm initial, final = 1.6455849 1.1265572 Force max component initial, final = 1.644949 1.1054015 Final line search alpha, max atom move = 8.8344595e-08 9.765625e-08 Iterations, force evaluations = 2 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001392 | 0.001392 | 0.001392 | 0.0 | 22.86 Bond | 4.337e-06 | 4.337e-06 | 4.337e-06 | 0.0 | 0.07 Kspace | 0.001665 | 0.001665 | 0.001665 | 0.0 | 27.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014588 | 0.00014588 | 0.00014588 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.743e-06 | 1.743e-06 | 1.743e-06 | 0.0 | 0.03 Other | | 0.002881 | | | 47.31 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31097371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012196776 estimated relative force accuracy = 3.6730228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 875 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 875 0.0067368546 -4.3281459 98.668492 98.65117 -709.70072 -0.0031530373 -0.013700831 0.00090471839 -99.809417 97.37823 97.361135 -700.42015 -0.0031118059 -0.013521668 0.00089288763 888 0.004109296 -4.328146 34.032376 34.017954 -1011.8273 0.00011944969 -0.012979822 0.0065768043 -99.809418 33.587344 33.57311 -998.59586 0.00011788768 -0.012810088 0.0064908011 Loop time of 0.00356588 on 1 procs for 13 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -99.8094167478614 -99.8094237994801 -99.8094176947564 Force two-norm initial, final = 0.31596238 0.22366631 Force max component initial, final = 0.15535556 0.094762617 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 40.57 Bond | 4.157e-06 | 4.157e-06 | 4.157e-06 | 0.0 | 0.12 Kspace | 0.001894 | 0.001894 | 0.001894 | 0.0 | 53.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017359 | 0.00017359 | 0.00017359 | 0.0 | 4.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.747e-05 | | | 1.33 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 31 =========================== Changing box ... triclinic box = (-3.0787777 -1.7864656 -2.4468211) to (3.0787777 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0787777 -1.7775333 -2.4468211) to (3.0787777 1.7775333 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0787777 -1.7775333 -2.434587) to (3.0787777 1.7775333 2.434587) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0787777 -1.7775333 -2.434587) to (3.0787777 1.7775333 2.434587) with tilt (-3.6001408e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0787777 -1.7775333 -2.434587) to (3.0787777 1.7775333 2.434587) with tilt (-3.6001408e-09 2.5293057e-06 -3.3773299e-08) triclinic box = (-3.0787777 -1.7775333 -2.434587) to (3.0787777 1.7775333 2.434587) with tilt (-3.6001408e-09 2.5293057e-06 -3.3604433e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31120938 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012113535 estimated relative force accuracy = 3.6479551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.22475033 -4.3271357 18836.362 18836.339 25651.26 7.6089808e-05 -0.0053020617 0.0060373056 -99.786121 18590.044 18590.022 25315.825 7.5094802e-05 -0.0052327281 0.0059583574 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0795512 -1.7775333 -2.434587) to (3.0795512 1.7775333 2.434587) with tilt (-3.6001408e-09 2.5293057e-06 -3.3604433e-08) triclinic box = (-3.0795512 -1.7779799 -2.434587) to (3.0795512 1.7779799 2.434587) with tilt (-3.6001408e-09 2.5293057e-06 -3.3604433e-08) triclinic box = (-3.0795512 -1.7779799 -2.4351987) to (3.0795512 1.7779799 2.4351987) with tilt (-3.6001408e-09 2.5293057e-06 -3.3604433e-08) triclinic box = (-3.0795512 -1.7779799 -2.4351987) to (3.0795512 1.7779799 2.4351987) with tilt (-3.6010454e-09 2.5293057e-06 -3.3604433e-08) triclinic box = (-3.0795512 -1.7779799 -2.4351987) to (3.0795512 1.7779799 2.4351987) with tilt (-3.6010454e-09 2.5299412e-06 -3.3604433e-08) triclinic box = (-3.0795512 -1.7779799 -2.4351987) to (3.0795512 1.7779799 2.4351987) with tilt (-3.6010454e-09 2.5299412e-06 -3.3612876e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31119758 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012117631 estimated relative force accuracy = 3.6491885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.2136366 -4.3272185 17858.396 17858.406 24277.573 0.0012217642 -0.030227424 -0.0012559697 -99.788031 17624.867 17624.876 23960.101 0.0012057875 -0.029832148 -0.0012395457 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0803248 -1.7779799 -2.4351987) to (3.0803248 1.7779799 2.4351987) with tilt (-3.6010454e-09 2.5299412e-06 -3.3612876e-08) triclinic box = (-3.0803248 -1.7784265 -2.4351987) to (3.0803248 1.7784265 2.4351987) with tilt (-3.6010454e-09 2.5299412e-06 -3.3612876e-08) triclinic box = (-3.0803248 -1.7784265 -2.4358104) to (3.0803248 1.7784265 2.4358104) with tilt (-3.6010454e-09 2.5299412e-06 -3.3612876e-08) triclinic box = (-3.0803248 -1.7784265 -2.4358104) to (3.0803248 1.7784265 2.4358104) with tilt (-3.6019499e-09 2.5299412e-06 -3.3612876e-08) triclinic box = (-3.0803248 -1.7784265 -2.4358104) to (3.0803248 1.7784265 2.4358104) with tilt (-3.6019499e-09 2.5305767e-06 -3.3612876e-08) triclinic box = (-3.0803248 -1.7784265 -2.4358104) to (3.0803248 1.7784265 2.4358104) with tilt (-3.6019499e-09 2.5305767e-06 -3.3621319e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31118578 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012121734 estimated relative force accuracy = 3.650424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.20252275 -4.3273138 16876.475 16876.518 22907.19 0.0034219178 -0.0075596363 0.0077080383 -99.790227 16655.785 16655.828 22607.639 0.0033771703 -0.0074607809 0.0076072423 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0810984 -1.7784265 -2.4358104) to (3.0810984 1.7784265 2.4358104) with tilt (-3.6019499e-09 2.5305767e-06 -3.3621319e-08) triclinic box = (-3.0810984 -1.7788731 -2.4358104) to (3.0810984 1.7788731 2.4358104) with tilt (-3.6019499e-09 2.5305767e-06 -3.3621319e-08) triclinic box = (-3.0810984 -1.7788731 -2.4364221) to (3.0810984 1.7788731 2.4364221) with tilt (-3.6019499e-09 2.5305767e-06 -3.3621319e-08) triclinic box = (-3.0810984 -1.7788731 -2.4364221) to (3.0810984 1.7788731 2.4364221) with tilt (-3.6028545e-09 2.5305767e-06 -3.3621319e-08) triclinic box = (-3.0810984 -1.7788731 -2.4364221) to (3.0810984 1.7788731 2.4364221) with tilt (-3.6028545e-09 2.5312122e-06 -3.3621319e-08) triclinic box = (-3.0810984 -1.7788731 -2.4364221) to (3.0810984 1.7788731 2.4364221) with tilt (-3.6028545e-09 2.5312122e-06 -3.3629763e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31117399 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012125843 estimated relative force accuracy = 3.6516617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.19140801 -4.3274094 15899.54 15899.533 21540.137 0.002237366 -0.017591375 0.00040129435 -99.792433 15691.626 15691.619 21258.462 0.0022081085 -0.017361337 0.00039604673 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0818719 -1.7788731 -2.4364221) to (3.0818719 1.7788731 2.4364221) with tilt (-3.6028545e-09 2.5312122e-06 -3.3629763e-08) triclinic box = (-3.0818719 -1.7793197 -2.4364221) to (3.0818719 1.7793197 2.4364221) with tilt (-3.6028545e-09 2.5312122e-06 -3.3629763e-08) triclinic box = (-3.0818719 -1.7793197 -2.4370338) to (3.0818719 1.7793197 2.4370338) with tilt (-3.6028545e-09 2.5312122e-06 -3.3629763e-08) triclinic box = (-3.0818719 -1.7793197 -2.4370338) to (3.0818719 1.7793197 2.4370338) with tilt (-3.6037591e-09 2.5312122e-06 -3.3629763e-08) triclinic box = (-3.0818719 -1.7793197 -2.4370338) to (3.0818719 1.7793197 2.4370338) with tilt (-3.6037591e-09 2.5318477e-06 -3.3629763e-08) triclinic box = (-3.0818719 -1.7793197 -2.4370338) to (3.0818719 1.7793197 2.4370338) with tilt (-3.6037591e-09 2.5318477e-06 -3.3638206e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31116219 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001212996 estimated relative force accuracy = 3.6529014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.1802973 -4.3274937 14927.086 14927.131 20178.262 0.001588472 -0.0093917456 -0.0039762409 -99.794375 14731.889 14731.933 19914.396 0.0015677 -0.0092689323 -0.0039242446 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0826455 -1.7793197 -2.4370338) to (3.0826455 1.7793197 2.4370338) with tilt (-3.6037591e-09 2.5318477e-06 -3.3638206e-08) triclinic box = (-3.0826455 -1.7797664 -2.4370338) to (3.0826455 1.7797664 2.4370338) with tilt (-3.6037591e-09 2.5318477e-06 -3.3638206e-08) triclinic box = (-3.0826455 -1.7797664 -2.4376455) to (3.0826455 1.7797664 2.4376455) with tilt (-3.6037591e-09 2.5318477e-06 -3.3638206e-08) triclinic box = (-3.0826455 -1.7797664 -2.4376455) to (3.0826455 1.7797664 2.4376455) with tilt (-3.6046636e-09 2.5318477e-06 -3.3638206e-08) triclinic box = (-3.0826455 -1.7797664 -2.4376455) to (3.0826455 1.7797664 2.4376455) with tilt (-3.6046636e-09 2.5324832e-06 -3.3638206e-08) triclinic box = (-3.0826455 -1.7797664 -2.4376455) to (3.0826455 1.7797664 2.4376455) with tilt (-3.6046636e-09 2.5324832e-06 -3.3646649e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3111504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012134084 estimated relative force accuracy = 3.6541432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.16918452 -4.3275756 13959.946 13959.933 18820.78 -0.00028430735 -0.014057463 0.003835754 -99.796264 13777.396 13777.383 18574.666 -0.00028058954 -0.013873638 0.0037855949 Loop time of 4.3e-07 on 1 procs for 0 steps with 10 atoms 232.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.3e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.083419 -1.7797664 -2.4376455) to (3.083419 1.7797664 2.4376455) with tilt (-3.6046636e-09 2.5324832e-06 -3.3646649e-08) triclinic box = (-3.083419 -1.780213 -2.4376455) to (3.083419 1.780213 2.4376455) with tilt (-3.6046636e-09 2.5324832e-06 -3.3646649e-08) triclinic box = (-3.083419 -1.780213 -2.4382572) to (3.083419 1.780213 2.4382572) with tilt (-3.6046636e-09 2.5324832e-06 -3.3646649e-08) triclinic box = (-3.083419 -1.780213 -2.4382572) to (3.083419 1.780213 2.4382572) with tilt (-3.6055682e-09 2.5324832e-06 -3.3646649e-08) triclinic box = (-3.083419 -1.780213 -2.4382572) to (3.083419 1.780213 2.4382572) with tilt (-3.6055682e-09 2.5331187e-06 -3.3646649e-08) triclinic box = (-3.083419 -1.780213 -2.4382572) to (3.083419 1.780213 2.4382572) with tilt (-3.6055682e-09 2.5331187e-06 -3.3655093e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31113861 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012138214 estimated relative force accuracy = 3.6553872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.15807289 -4.3276515 12998.04 12998.037 17468.011 -0.0011744473 0.002725579 0.010707497 -99.798016 12828.068 12828.066 17239.586 -0.0011590894 0.0026899373 0.010567478 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 542 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0841926 -1.780213 -2.4382572) to (3.0841926 1.780213 2.4382572) with tilt (-3.6055682e-09 2.5331187e-06 -3.3655093e-08) triclinic box = (-3.0841926 -1.7806596 -2.4382572) to (3.0841926 1.7806596 2.4382572) with tilt (-3.6055682e-09 2.5331187e-06 -3.3655093e-08) triclinic box = (-3.0841926 -1.7806596 -2.4388689) to (3.0841926 1.7806596 2.4388689) with tilt (-3.6055682e-09 2.5331187e-06 -3.3655093e-08) triclinic box = (-3.0841926 -1.7806596 -2.4388689) to (3.0841926 1.7806596 2.4388689) with tilt (-3.6064727e-09 2.5331187e-06 -3.3655093e-08) triclinic box = (-3.0841926 -1.7806596 -2.4388689) to (3.0841926 1.7806596 2.4388689) with tilt (-3.6064727e-09 2.5337542e-06 -3.3655093e-08) triclinic box = (-3.0841926 -1.7806596 -2.4388689) to (3.0841926 1.7806596 2.4388689) with tilt (-3.6064727e-09 2.5337542e-06 -3.3663536e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31112682 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012142352 estimated relative force accuracy = 3.6566332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.14696274 -4.3277192 12040.95 12040.958 16119.65 0.00020005322 -0.015817269 -0.0067645586 -99.799576 11883.494 11883.502 15908.858 0.00019743718 -0.015610431 -0.0066761002 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0849662 -1.7806596 -2.4388689) to (3.0849662 1.7806596 2.4388689) with tilt (-3.6064727e-09 2.5337542e-06 -3.3663536e-08) triclinic box = (-3.0849662 -1.7811062 -2.4388689) to (3.0849662 1.7811062 2.4388689) with tilt (-3.6064727e-09 2.5337542e-06 -3.3663536e-08) triclinic box = (-3.0849662 -1.7811062 -2.4394806) to (3.0849662 1.7811062 2.4394806) with tilt (-3.6064727e-09 2.5337542e-06 -3.3663536e-08) triclinic box = (-3.0849662 -1.7811062 -2.4394806) to (3.0849662 1.7811062 2.4394806) with tilt (-3.6073773e-09 2.5337542e-06 -3.3663536e-08) triclinic box = (-3.0849662 -1.7811062 -2.4394806) to (3.0849662 1.7811062 2.4394806) with tilt (-3.6073773e-09 2.5343897e-06 -3.3663536e-08) triclinic box = (-3.0849662 -1.7811062 -2.4394806) to (3.0849662 1.7811062 2.4394806) with tilt (-3.6073773e-09 2.5343897e-06 -3.3671979e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31111504 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012146497 estimated relative force accuracy = 3.6578814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.13585209 -4.3277878 11087.844 11087.887 14775.314 0.0048768134 0.0021558093 -0.0014036328 -99.801158 10942.851 10942.894 14582.101 0.0048130407 0.0021276183 -0.0013852779 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0857397 -1.7811062 -2.4394806) to (3.0857397 1.7811062 2.4394806) with tilt (-3.6073773e-09 2.5343897e-06 -3.3671979e-08) triclinic box = (-3.0857397 -1.7815528 -2.4394806) to (3.0857397 1.7815528 2.4394806) with tilt (-3.6073773e-09 2.5343897e-06 -3.3671979e-08) triclinic box = (-3.0857397 -1.7815528 -2.4400923) to (3.0857397 1.7815528 2.4400923) with tilt (-3.6073773e-09 2.5343897e-06 -3.3671979e-08) triclinic box = (-3.0857397 -1.7815528 -2.4400923) to (3.0857397 1.7815528 2.4400923) with tilt (-3.6082818e-09 2.5343897e-06 -3.3671979e-08) triclinic box = (-3.0857397 -1.7815528 -2.4400923) to (3.0857397 1.7815528 2.4400923) with tilt (-3.6082818e-09 2.5350252e-06 -3.3671979e-08) triclinic box = (-3.0857397 -1.7815528 -2.4400923) to (3.0857397 1.7815528 2.4400923) with tilt (-3.6082818e-09 2.5350252e-06 -3.3680423e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31110325 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012150648 estimated relative force accuracy = 3.6591316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.1247425 -4.3278448 10140.956 10140.947 13436.115 0.0022857724 -0.033757273 0.00025728597 -99.802473 10008.346 10008.337 13260.415 0.0022558819 -0.033315839 0.00025392151 Loop time of 4.2e-07 on 1 procs for 0 steps with 10 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0865133 -1.7815528 -2.4400923) to (3.0865133 1.7815528 2.4400923) with tilt (-3.6082818e-09 2.5350252e-06 -3.3680423e-08) triclinic box = (-3.0865133 -1.7819994 -2.4400923) to (3.0865133 1.7819994 2.4400923) with tilt (-3.6082818e-09 2.5350252e-06 -3.3680423e-08) triclinic box = (-3.0865133 -1.7819994 -2.440704) to (3.0865133 1.7819994 2.440704) with tilt (-3.6082818e-09 2.5350252e-06 -3.3680423e-08) triclinic box = (-3.0865133 -1.7819994 -2.440704) to (3.0865133 1.7819994 2.440704) with tilt (-3.6091864e-09 2.5350252e-06 -3.3680423e-08) triclinic box = (-3.0865133 -1.7819994 -2.440704) to (3.0865133 1.7819994 2.440704) with tilt (-3.6091864e-09 2.5356608e-06 -3.3680423e-08) triclinic box = (-3.0865133 -1.7819994 -2.440704) to (3.0865133 1.7819994 2.440704) with tilt (-3.6091864e-09 2.5356608e-06 -3.3688866e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31109147 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012154807 estimated relative force accuracy = 3.660384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.11363305 -4.3278993 9198.0666 9198.0941 12100.947 -0.0014855673 -0.020785764 -0.0037796503 -99.80373 9077.7859 9077.8131 11942.706 -0.0014661409 -0.020513954 -0.0037302249 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0872869 -1.7819994 -2.440704) to (3.0872869 1.7819994 2.440704) with tilt (-3.6091864e-09 2.5356608e-06 -3.3688866e-08) triclinic box = (-3.0872869 -1.7824461 -2.440704) to (3.0872869 1.7824461 2.440704) with tilt (-3.6091864e-09 2.5356608e-06 -3.3688866e-08) triclinic box = (-3.0872869 -1.7824461 -2.4413157) to (3.0872869 1.7824461 2.4413157) with tilt (-3.6091864e-09 2.5356608e-06 -3.3688866e-08) triclinic box = (-3.0872869 -1.7824461 -2.4413157) to (3.0872869 1.7824461 2.4413157) with tilt (-3.610091e-09 2.5356608e-06 -3.3688866e-08) triclinic box = (-3.0872869 -1.7824461 -2.4413157) to (3.0872869 1.7824461 2.4413157) with tilt (-3.610091e-09 2.5362963e-06 -3.3688866e-08) triclinic box = (-3.0872869 -1.7824461 -2.4413157) to (3.0872869 1.7824461 2.4413157) with tilt (-3.610091e-09 2.5362963e-06 -3.3697309e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31107968 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012158972 estimated relative force accuracy = 3.6616384e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.10252477 -4.3279494 8260.1149 8260.0801 10769.888 -9.0623802e-06 -0.0212172 -0.0015152859 -99.804884 8152.0996 8152.0653 10629.053 -8.9438739e-06 -0.020939749 -0.0014954709 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0880604 -1.7824461 -2.4413157) to (3.0880604 1.7824461 2.4413157) with tilt (-3.610091e-09 2.5362963e-06 -3.3697309e-08) triclinic box = (-3.0880604 -1.7828927 -2.4413157) to (3.0880604 1.7828927 2.4413157) with tilt (-3.610091e-09 2.5362963e-06 -3.3697309e-08) triclinic box = (-3.0880604 -1.7828927 -2.4419274) to (3.0880604 1.7828927 2.4419274) with tilt (-3.610091e-09 2.5362963e-06 -3.3697309e-08) triclinic box = (-3.0880604 -1.7828927 -2.4419274) to (3.0880604 1.7828927 2.4419274) with tilt (-3.6109955e-09 2.5362963e-06 -3.3697309e-08) triclinic box = (-3.0880604 -1.7828927 -2.4419274) to (3.0880604 1.7828927 2.4419274) with tilt (-3.6109955e-09 2.5369318e-06 -3.3697309e-08) triclinic box = (-3.0880604 -1.7828927 -2.4419274) to (3.0880604 1.7828927 2.4419274) with tilt (-3.6109955e-09 2.5369318e-06 -3.3705753e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3110679 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012163145 estimated relative force accuracy = 3.662895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.091417081 -4.3279918 7327.1139 7327.1356 9443.2576 0.0020394984 -0.024459777 0.0021972154 -99.805863 7231.2992 7231.3206 9319.7706 0.0020128285 -0.024139923 0.002168483 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.088834 -1.7828927 -2.4419274) to (3.088834 1.7828927 2.4419274) with tilt (-3.6109955e-09 2.5369318e-06 -3.3705753e-08) triclinic box = (-3.088834 -1.7833393 -2.4419274) to (3.088834 1.7833393 2.4419274) with tilt (-3.6109955e-09 2.5369318e-06 -3.3705753e-08) triclinic box = (-3.088834 -1.7833393 -2.4425391) to (3.088834 1.7833393 2.4425391) with tilt (-3.6109955e-09 2.5369318e-06 -3.3705753e-08) triclinic box = (-3.088834 -1.7833393 -2.4425391) to (3.088834 1.7833393 2.4425391) with tilt (-3.6119001e-09 2.5369318e-06 -3.3705753e-08) triclinic box = (-3.088834 -1.7833393 -2.4425391) to (3.088834 1.7833393 2.4425391) with tilt (-3.6119001e-09 2.5375673e-06 -3.3705753e-08) triclinic box = (-3.088834 -1.7833393 -2.4425391) to (3.088834 1.7833393 2.4425391) with tilt (-3.6119001e-09 2.5375673e-06 -3.3714196e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31105612 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012167324 estimated relative force accuracy = 3.6641536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.080309317 -4.3280281 6399.3091 6399.2891 8121.9546 0.0014477971 -0.0024274048 -0.0016182272 -99.8067 6315.6271 6315.6073 8015.7459 0.0014288647 -0.0023956623 -0.0015970661 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0896075 -1.7833393 -2.4425391) to (3.0896075 1.7833393 2.4425391) with tilt (-3.6119001e-09 2.5375673e-06 -3.3714196e-08) triclinic box = (-3.0896075 -1.7837859 -2.4425391) to (3.0896075 1.7837859 2.4425391) with tilt (-3.6119001e-09 2.5375673e-06 -3.3714196e-08) triclinic box = (-3.0896075 -1.7837859 -2.4431508) to (3.0896075 1.7837859 2.4431508) with tilt (-3.6119001e-09 2.5375673e-06 -3.3714196e-08) triclinic box = (-3.0896075 -1.7837859 -2.4431508) to (3.0896075 1.7837859 2.4431508) with tilt (-3.6128046e-09 2.5375673e-06 -3.3714196e-08) triclinic box = (-3.0896075 -1.7837859 -2.4431508) to (3.0896075 1.7837859 2.4431508) with tilt (-3.6128046e-09 2.5382028e-06 -3.3714196e-08) triclinic box = (-3.0896075 -1.7837859 -2.4431508) to (3.0896075 1.7837859 2.4431508) with tilt (-3.6128046e-09 2.5382028e-06 -3.3722639e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31104434 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012171511 estimated relative force accuracy = 3.6654144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.069203035 -4.3280619 5475.6939 5475.6902 6803.7286 0.0012283547 -0.022362894 0.0050307515 -99.80748 5404.0897 5404.086 6714.7581 0.0012122918 -0.02207046 0.0049649657 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5396 Ave neighs/atom = 539.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0903811 -1.7837859 -2.4431508) to (3.0903811 1.7837859 2.4431508) with tilt (-3.6128046e-09 2.5382028e-06 -3.3722639e-08) triclinic box = (-3.0903811 -1.7842325 -2.4431508) to (3.0903811 1.7842325 2.4431508) with tilt (-3.6128046e-09 2.5382028e-06 -3.3722639e-08) triclinic box = (-3.0903811 -1.7842325 -2.4437625) to (3.0903811 1.7842325 2.4437625) with tilt (-3.6128046e-09 2.5382028e-06 -3.3722639e-08) triclinic box = (-3.0903811 -1.7842325 -2.4437625) to (3.0903811 1.7842325 2.4437625) with tilt (-3.6137092e-09 2.5382028e-06 -3.3722639e-08) triclinic box = (-3.0903811 -1.7842325 -2.4437625) to (3.0903811 1.7842325 2.4437625) with tilt (-3.6137092e-09 2.5388383e-06 -3.3722639e-08) triclinic box = (-3.0903811 -1.7842325 -2.4437625) to (3.0903811 1.7842325 2.4437625) with tilt (-3.6137092e-09 2.5388383e-06 -3.3731083e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31103257 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012175704 estimated relative force accuracy = 3.6666772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.05809721 -4.3280911 4556.6104 4556.5823 5489.862 0.0020937628 -0.010452452 -0.010579773 -99.808152 4497.0249 4496.9971 5418.0725 0.0020663832 -0.010315768 -0.010441424 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0911547 -1.7842325 -2.4437625) to (3.0911547 1.7842325 2.4437625) with tilt (-3.6137092e-09 2.5388383e-06 -3.3731083e-08) triclinic box = (-3.0911547 -1.7846791 -2.4437625) to (3.0911547 1.7846791 2.4437625) with tilt (-3.6137092e-09 2.5388383e-06 -3.3731083e-08) triclinic box = (-3.0911547 -1.7846791 -2.4443742) to (3.0911547 1.7846791 2.4443742) with tilt (-3.6137092e-09 2.5388383e-06 -3.3731083e-08) triclinic box = (-3.0911547 -1.7846791 -2.4443742) to (3.0911547 1.7846791 2.4443742) with tilt (-3.6146138e-09 2.5388383e-06 -3.3731083e-08) triclinic box = (-3.0911547 -1.7846791 -2.4443742) to (3.0911547 1.7846791 2.4443742) with tilt (-3.6146138e-09 2.5394738e-06 -3.3731083e-08) triclinic box = (-3.0911547 -1.7846791 -2.4443742) to (3.0911547 1.7846791 2.4443742) with tilt (-3.6146138e-09 2.5394738e-06 -3.3739526e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31102079 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012179905 estimated relative force accuracy = 3.6679421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.046991333 -4.3281091 3643.2078 3643.2044 4181.5793 0.0032604346 -0.0020492011 0.0031544426 -99.808569 3595.5665 3595.5632 4126.8979 0.0032177988 -0.0020224042 0.0031131928 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0919282 -1.7846791 -2.4443742) to (3.0919282 1.7846791 2.4443742) with tilt (-3.6146138e-09 2.5394738e-06 -3.3739526e-08) triclinic box = (-3.0919282 -1.7851257 -2.4443742) to (3.0919282 1.7851257 2.4443742) with tilt (-3.6146138e-09 2.5394738e-06 -3.3739526e-08) triclinic box = (-3.0919282 -1.7851257 -2.444986) to (3.0919282 1.7851257 2.444986) with tilt (-3.6146138e-09 2.5394738e-06 -3.3739526e-08) triclinic box = (-3.0919282 -1.7851257 -2.444986) to (3.0919282 1.7851257 2.444986) with tilt (-3.6155183e-09 2.5394738e-06 -3.3739526e-08) triclinic box = (-3.0919282 -1.7851257 -2.444986) to (3.0919282 1.7851257 2.444986) with tilt (-3.6155183e-09 2.5401093e-06 -3.3739526e-08) triclinic box = (-3.0919282 -1.7851257 -2.444986) to (3.0919282 1.7851257 2.444986) with tilt (-3.6155183e-09 2.5401093e-06 -3.3747969e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31100902 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012184112 estimated relative force accuracy = 3.6692092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.035886091 -4.3281272 2734.0239 2734.0263 2876.7461 -0.00045268475 -0.0018974906 0.00078705712 -99.808984 2698.2718 2698.2741 2839.1277 -0.00044676511 -0.0018726776 0.00077676498 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0927018 -1.7851257 -2.444986) to (3.0927018 1.7851257 2.444986) with tilt (-3.6155183e-09 2.5401093e-06 -3.3747969e-08) triclinic box = (-3.0927018 -1.7855724 -2.444986) to (3.0927018 1.7855724 2.444986) with tilt (-3.6155183e-09 2.5401093e-06 -3.3747969e-08) triclinic box = (-3.0927018 -1.7855724 -2.4455977) to (3.0927018 1.7855724 2.4455977) with tilt (-3.6155183e-09 2.5401093e-06 -3.3747969e-08) triclinic box = (-3.0927018 -1.7855724 -2.4455977) to (3.0927018 1.7855724 2.4455977) with tilt (-3.6164229e-09 2.5401093e-06 -3.3747969e-08) triclinic box = (-3.0927018 -1.7855724 -2.4455977) to (3.0927018 1.7855724 2.4455977) with tilt (-3.6164229e-09 2.5407448e-06 -3.3747969e-08) triclinic box = (-3.0927018 -1.7855724 -2.4455977) to (3.0927018 1.7855724 2.4455977) with tilt (-3.6164229e-09 2.5407448e-06 -3.3756413e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31099725 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012188326 estimated relative force accuracy = 3.6704783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.024782318 -4.3281397 1828.9482 1828.9257 1575.6716 0.0090313218 -0.0086497793 -0.00882169 -99.809273 1805.0315 1805.0094 1555.067 0.0089132216 -0.0085366685 -0.0087063311 Loop time of 4.81e-07 on 1 procs for 0 steps with 10 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 | | 4.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0934754 -1.7855724 -2.4455977) to (3.0934754 1.7855724 2.4455977) with tilt (-3.6164229e-09 2.5407448e-06 -3.3756413e-08) triclinic box = (-3.0934754 -1.786019 -2.4455977) to (3.0934754 1.786019 2.4455977) with tilt (-3.6164229e-09 2.5407448e-06 -3.3756413e-08) triclinic box = (-3.0934754 -1.786019 -2.4462094) to (3.0934754 1.786019 2.4462094) with tilt (-3.6164229e-09 2.5407448e-06 -3.3756413e-08) triclinic box = (-3.0934754 -1.786019 -2.4462094) to (3.0934754 1.786019 2.4462094) with tilt (-3.6173274e-09 2.5407448e-06 -3.3756413e-08) triclinic box = (-3.0934754 -1.786019 -2.4462094) to (3.0934754 1.786019 2.4462094) with tilt (-3.6173274e-09 2.5413803e-06 -3.3756413e-08) triclinic box = (-3.0934754 -1.786019 -2.4462094) to (3.0934754 1.786019 2.4462094) with tilt (-3.6173274e-09 2.5413803e-06 -3.3764856e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31098548 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012192548 estimated relative force accuracy = 3.6717495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.013678087 -4.3281447 929.42405 929.44602 279.62536 0.0022329499 -0.015964627 6.0899979e-05 -99.809388 917.27022 917.2919 275.96877 0.0022037502 -0.015755861 6.0103607e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0942489 -1.786019 -2.4462094) to (3.0942489 1.786019 2.4462094) with tilt (-3.6173274e-09 2.5413803e-06 -3.3764856e-08) triclinic box = (-3.0942489 -1.7864656 -2.4462094) to (3.0942489 1.7864656 2.4462094) with tilt (-3.6173274e-09 2.5413803e-06 -3.3764856e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.6173274e-09 2.5413803e-06 -3.3764856e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5413803e-06 -3.3764856e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3764856e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012196776 estimated relative force accuracy = 3.6730228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.004109296 -4.328146 34.032376 34.017954 -1011.8273 0.0001194474 -0.012979815 0.0065768011 -99.809418 33.587344 33.57311 -998.59586 0.00011788542 -0.012810082 0.006490798 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0950225 -1.7864656 -2.4468211) to (3.0950225 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0950225 -1.7869122 -2.4468211) to (3.0950225 1.7869122 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0950225 -1.7869122 -2.4474328) to (3.0950225 1.7869122 2.4474328) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0950225 -1.7869122 -2.4474328) to (3.0950225 1.7869122 2.4474328) with tilt (-3.6191365e-09 2.5420158e-06 -3.3773299e-08) triclinic box = (-3.0950225 -1.7869122 -2.4474328) to (3.0950225 1.7869122 2.4474328) with tilt (-3.6191365e-09 2.5426513e-06 -3.3773299e-08) triclinic box = (-3.0950225 -1.7869122 -2.4474328) to (3.0950225 1.7869122 2.4474328) with tilt (-3.6191365e-09 2.5426513e-06 -3.3781743e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31096194 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012201011 estimated relative force accuracy = 3.6742983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.0085276032 -4.3281415 -856.46441 -856.43958 -2300.2983 0.0043152527 -0.018198186 -0.0016428374 -99.809315 -845.26466 -845.24015 -2270.2179 0.0042588233 -0.017960213 -0.0016213545 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.095796 -1.7869122 -2.4474328) to (3.095796 1.7869122 2.4474328) with tilt (-3.6191365e-09 2.5426513e-06 -3.3781743e-08) triclinic box = (-3.095796 -1.7873588 -2.4474328) to (3.095796 1.7873588 2.4474328) with tilt (-3.6191365e-09 2.5426513e-06 -3.3781743e-08) triclinic box = (-3.095796 -1.7873588 -2.4480445) to (3.095796 1.7873588 2.4480445) with tilt (-3.6191365e-09 2.5426513e-06 -3.3781743e-08) triclinic box = (-3.095796 -1.7873588 -2.4480445) to (3.095796 1.7873588 2.4480445) with tilt (-3.6200411e-09 2.5426513e-06 -3.3781743e-08) triclinic box = (-3.095796 -1.7873588 -2.4480445) to (3.095796 1.7873588 2.4480445) with tilt (-3.6200411e-09 2.5432868e-06 -3.3781743e-08) triclinic box = (-3.095796 -1.7873588 -2.4480445) to (3.095796 1.7873588 2.4480445) with tilt (-3.6200411e-09 2.5432868e-06 -3.3790186e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31095017 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012205253 estimated relative force accuracy = 3.6755758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.019629454 -4.3281346 -1742.8088 -1742.8295 -3584.3807 0.00036767565 -0.024226537 0.0013057824 -99.809156 -1720.0185 -1720.039 -3537.5087 0.00036286765 -0.023909733 0.001288707 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 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 | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0965696 -1.7873588 -2.4480445) to (3.0965696 1.7873588 2.4480445) with tilt (-3.6200411e-09 2.5432868e-06 -3.3790186e-08) triclinic box = (-3.0965696 -1.7878054 -2.4480445) to (3.0965696 1.7878054 2.4480445) with tilt (-3.6200411e-09 2.5432868e-06 -3.3790186e-08) triclinic box = (-3.0965696 -1.7878054 -2.4486562) to (3.0965696 1.7878054 2.4486562) with tilt (-3.6200411e-09 2.5432868e-06 -3.3790186e-08) triclinic box = (-3.0965696 -1.7878054 -2.4486562) to (3.0965696 1.7878054 2.4486562) with tilt (-3.6209457e-09 2.5432868e-06 -3.3790186e-08) triclinic box = (-3.0965696 -1.7878054 -2.4486562) to (3.0965696 1.7878054 2.4486562) with tilt (-3.6209457e-09 2.5439223e-06 -3.3790186e-08) triclinic box = (-3.0965696 -1.7878054 -2.4486562) to (3.0965696 1.7878054 2.4486562) with tilt (-3.6209457e-09 2.5439223e-06 -3.3798629e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31093841 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012209502 estimated relative force accuracy = 3.6768553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.030730659 -4.3281147 -2623.8006 -2623.793 -4862.7475 0.0010523177 -0.020957594 -0.0049774035 -99.808696 -2589.4898 -2589.4823 -4799.1586 0.0010385568 -0.020683537 -0.0049123153 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0973432 -1.7878054 -2.4486562) to (3.0973432 1.7878054 2.4486562) with tilt (-3.6209457e-09 2.5439223e-06 -3.3798629e-08) triclinic box = (-3.0973432 -1.7882521 -2.4486562) to (3.0973432 1.7882521 2.4486562) with tilt (-3.6209457e-09 2.5439223e-06 -3.3798629e-08) triclinic box = (-3.0973432 -1.7882521 -2.4492679) to (3.0973432 1.7882521 2.4492679) with tilt (-3.6209457e-09 2.5439223e-06 -3.3798629e-08) triclinic box = (-3.0973432 -1.7882521 -2.4492679) to (3.0973432 1.7882521 2.4492679) with tilt (-3.6218502e-09 2.5439223e-06 -3.3798629e-08) triclinic box = (-3.0973432 -1.7882521 -2.4492679) to (3.0973432 1.7882521 2.4492679) with tilt (-3.6218502e-09 2.5445578e-06 -3.3798629e-08) triclinic box = (-3.0973432 -1.7882521 -2.4492679) to (3.0973432 1.7882521 2.4492679) with tilt (-3.6218502e-09 2.5445578e-06 -3.3807073e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31092665 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012213758 estimated relative force accuracy = 3.678137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.041832415 -4.3280976 -3500.891 -3500.9194 -6138.5173 -0.0021935725 -0.012123014 -0.0016159099 -99.808302 -3455.1108 -3455.1388 -6058.2455 -0.0021648877 -0.011964485 -0.0015947791 Loop time of 4.5e-07 on 1 procs for 0 steps with 10 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 | | 4.5e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0981167 -1.7882521 -2.4492679) to (3.0981167 1.7882521 2.4492679) with tilt (-3.6218502e-09 2.5445578e-06 -3.3807073e-08) triclinic box = (-3.0981167 -1.7886987 -2.4492679) to (3.0981167 1.7886987 2.4492679) with tilt (-3.6218502e-09 2.5445578e-06 -3.3807073e-08) triclinic box = (-3.0981167 -1.7886987 -2.4498796) to (3.0981167 1.7886987 2.4498796) with tilt (-3.6218502e-09 2.5445578e-06 -3.3807073e-08) triclinic box = (-3.0981167 -1.7886987 -2.4498796) to (3.0981167 1.7886987 2.4498796) with tilt (-3.6227548e-09 2.5445578e-06 -3.3807073e-08) triclinic box = (-3.0981167 -1.7886987 -2.4498796) to (3.0981167 1.7886987 2.4498796) with tilt (-3.6227548e-09 2.5451933e-06 -3.3807073e-08) triclinic box = (-3.0981167 -1.7886987 -2.4498796) to (3.0981167 1.7886987 2.4498796) with tilt (-3.6227548e-09 2.5451933e-06 -3.3815516e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31091489 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012218021 estimated relative force accuracy = 3.6794208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.052931436 -4.3280656 -4369.6502 -4369.6395 -7407.3453 0.0033870327 -0.0088597913 0.00038798948 -99.807564 -4312.5094 -4312.4989 -7310.4814 0.0033427414 -0.0087439342 0.00038291585 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0988903 -1.7886987 -2.4498796) to (3.0988903 1.7886987 2.4498796) with tilt (-3.6227548e-09 2.5451933e-06 -3.3815516e-08) triclinic box = (-3.0988903 -1.7891453 -2.4498796) to (3.0988903 1.7891453 2.4498796) with tilt (-3.6227548e-09 2.5451933e-06 -3.3815516e-08) triclinic box = (-3.0988903 -1.7891453 -2.4504913) to (3.0988903 1.7891453 2.4504913) with tilt (-3.6227548e-09 2.5451933e-06 -3.3815516e-08) triclinic box = (-3.0988903 -1.7891453 -2.4504913) to (3.0988903 1.7891453 2.4504913) with tilt (-3.6236593e-09 2.5451933e-06 -3.3815516e-08) triclinic box = (-3.0988903 -1.7891453 -2.4504913) to (3.0988903 1.7891453 2.4504913) with tilt (-3.6236593e-09 2.5458288e-06 -3.3815516e-08) triclinic box = (-3.0988903 -1.7891453 -2.4504913) to (3.0988903 1.7891453 2.4504913) with tilt (-3.6236593e-09 2.5458288e-06 -3.3823959e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31090313 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012222291 estimated relative force accuracy = 3.6807067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.06403186 -4.3280303 -5237.2719 -5237.2835 -8673.8668 0.0011298077 -0.033079018 0.0012325689 -99.806751 -5168.7855 -5168.7969 -8560.4409 0.0011150335 -0.032646453 0.0012164509 Loop time of 4.41e-07 on 1 procs for 0 steps with 10 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 | | 4.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.0996638 -1.7891453 -2.4504913) to (3.0996638 1.7891453 2.4504913) with tilt (-3.6236593e-09 2.5458288e-06 -3.3823959e-08) triclinic box = (-3.0996638 -1.7895919 -2.4504913) to (3.0996638 1.7895919 2.4504913) with tilt (-3.6236593e-09 2.5458288e-06 -3.3823959e-08) triclinic box = (-3.0996638 -1.7895919 -2.451103) to (3.0996638 1.7895919 2.451103) with tilt (-3.6236593e-09 2.5458288e-06 -3.3823959e-08) triclinic box = (-3.0996638 -1.7895919 -2.451103) to (3.0996638 1.7895919 2.451103) with tilt (-3.6245639e-09 2.5458288e-06 -3.3823959e-08) triclinic box = (-3.0996638 -1.7895919 -2.451103) to (3.0996638 1.7895919 2.451103) with tilt (-3.6245639e-09 2.5464643e-06 -3.3823959e-08) triclinic box = (-3.0996638 -1.7895919 -2.451103) to (3.0996638 1.7895919 2.451103) with tilt (-3.6245639e-09 2.5464643e-06 -3.3832403e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31089137 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012226568 estimated relative force accuracy = 3.6819946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.07513013 -4.3279979 -6100.714 -6100.7125 -9936.6959 0.0097911497 -0.0098801049 -0.0067981697 -99.806004 -6020.9366 -6020.9351 -9806.7564 0.0096631134 -0.0097509054 -0.0067092718 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1004374 -1.7895919 -2.451103) to (3.1004374 1.7895919 2.451103) with tilt (-3.6245639e-09 2.5464643e-06 -3.3832403e-08) triclinic box = (-3.1004374 -1.7900385 -2.451103) to (3.1004374 1.7900385 2.451103) with tilt (-3.6245639e-09 2.5464643e-06 -3.3832403e-08) triclinic box = (-3.1004374 -1.7900385 -2.4517147) to (3.1004374 1.7900385 2.4517147) with tilt (-3.6245639e-09 2.5464643e-06 -3.3832403e-08) triclinic box = (-3.1004374 -1.7900385 -2.4517147) to (3.1004374 1.7900385 2.4517147) with tilt (-3.6254684e-09 2.5464643e-06 -3.3832403e-08) triclinic box = (-3.1004374 -1.7900385 -2.4517147) to (3.1004374 1.7900385 2.4517147) with tilt (-3.6254684e-09 2.5470998e-06 -3.3832403e-08) triclinic box = (-3.1004374 -1.7900385 -2.4517147) to (3.1004374 1.7900385 2.4517147) with tilt (-3.6254684e-09 2.5470998e-06 -3.3840846e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31087961 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012230852 estimated relative force accuracy = 3.6832847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.086229049 -4.3279596 -6959.6836 -6959.7101 -11195.875 -0.0035940261 -0.0027779271 -0.0056598687 -99.805121 -6868.6737 -6868.6999 -11049.469 -0.003547028 -0.0027416009 -0.0055858561 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.101211 -1.7900385 -2.4517147) to (3.101211 1.7900385 2.4517147) with tilt (-3.6254684e-09 2.5470998e-06 -3.3840846e-08) triclinic box = (-3.101211 -1.7904851 -2.4517147) to (3.101211 1.7904851 2.4517147) with tilt (-3.6254684e-09 2.5470998e-06 -3.3840846e-08) triclinic box = (-3.101211 -1.7904851 -2.4523264) to (3.101211 1.7904851 2.4523264) with tilt (-3.6254684e-09 2.5470998e-06 -3.3840846e-08) triclinic box = (-3.101211 -1.7904851 -2.4523264) to (3.101211 1.7904851 2.4523264) with tilt (-3.626373e-09 2.5470998e-06 -3.3840846e-08) triclinic box = (-3.101211 -1.7904851 -2.4523264) to (3.101211 1.7904851 2.4523264) with tilt (-3.626373e-09 2.5477353e-06 -3.3840846e-08) triclinic box = (-3.101211 -1.7904851 -2.4523264) to (3.101211 1.7904851 2.4523264) with tilt (-3.626373e-09 2.5477353e-06 -3.3849289e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31086786 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012235142 estimated relative force accuracy = 3.6845768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.097326837 -4.3279118 -7814.0076 -7813.9864 -12450.69 -0.00013401046 -0.0142903 0.0030782361 -99.804017 -7711.8259 -7711.805 -12287.876 -0.00013225804 -0.014103429 0.0030379828 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1019845 -1.7904851 -2.4523264) to (3.1019845 1.7904851 2.4523264) with tilt (-3.626373e-09 2.5477353e-06 -3.3849289e-08) triclinic box = (-3.1019845 -1.7909318 -2.4523264) to (3.1019845 1.7909318 2.4523264) with tilt (-3.626373e-09 2.5477353e-06 -3.3849289e-08) triclinic box = (-3.1019845 -1.7909318 -2.4529381) to (3.1019845 1.7909318 2.4529381) with tilt (-3.626373e-09 2.5477353e-06 -3.3849289e-08) triclinic box = (-3.1019845 -1.7909318 -2.4529381) to (3.1019845 1.7909318 2.4529381) with tilt (-3.6272776e-09 2.5477353e-06 -3.3849289e-08) triclinic box = (-3.1019845 -1.7909318 -2.4529381) to (3.1019845 1.7909318 2.4529381) with tilt (-3.6272776e-09 2.5483708e-06 -3.3849289e-08) triclinic box = (-3.1019845 -1.7909318 -2.4529381) to (3.1019845 1.7909318 2.4529381) with tilt (-3.6272776e-09 2.5483708e-06 -3.3857733e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108561 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001223944 estimated relative force accuracy = 3.685871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.10842296 -4.3278636 -8664.4631 -8664.454 -13701.019 -0.0024028061 -0.015677049 -0.0099895351 -99.802907 -8551.1603 -8551.1512 -13521.854 -0.0023713853 -0.015472045 -0.0098589046 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1027581 -1.7909318 -2.4529381) to (3.1027581 1.7909318 2.4529381) with tilt (-3.6272776e-09 2.5483708e-06 -3.3857733e-08) triclinic box = (-3.1027581 -1.7913784 -2.4529381) to (3.1027581 1.7913784 2.4529381) with tilt (-3.6272776e-09 2.5483708e-06 -3.3857733e-08) triclinic box = (-3.1027581 -1.7913784 -2.4535498) to (3.1027581 1.7913784 2.4535498) with tilt (-3.6272776e-09 2.5483708e-06 -3.3857733e-08) triclinic box = (-3.1027581 -1.7913784 -2.4535498) to (3.1027581 1.7913784 2.4535498) with tilt (-3.6281821e-09 2.5483708e-06 -3.3857733e-08) triclinic box = (-3.1027581 -1.7913784 -2.4535498) to (3.1027581 1.7913784 2.4535498) with tilt (-3.6281821e-09 2.5490063e-06 -3.3857733e-08) triclinic box = (-3.1027581 -1.7913784 -2.4535498) to (3.1027581 1.7913784 2.4535498) with tilt (-3.6281821e-09 2.5490063e-06 -3.3866176e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31084435 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012243744 estimated relative force accuracy = 3.6871673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.11952118 -4.3278068 -9509.6439 -9509.6435 -14947.544 -7.9489569e-05 -0.019537265 0.0015709723 -99.801596 -9385.2888 -9385.2884 -14752.079 -7.8450105e-05 -0.019281782 0.0015504291 Loop time of 4.4e-07 on 1 procs for 0 steps with 10 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1035317 -1.7913784 -2.4535498) to (3.1035317 1.7913784 2.4535498) with tilt (-3.6281821e-09 2.5490063e-06 -3.3866176e-08) triclinic box = (-3.1035317 -1.791825 -2.4535498) to (3.1035317 1.791825 2.4535498) with tilt (-3.6281821e-09 2.5490063e-06 -3.3866176e-08) triclinic box = (-3.1035317 -1.791825 -2.4541615) to (3.1035317 1.791825 2.4541615) with tilt (-3.6281821e-09 2.5490063e-06 -3.3866176e-08) triclinic box = (-3.1035317 -1.791825 -2.4541615) to (3.1035317 1.791825 2.4541615) with tilt (-3.6290867e-09 2.5490063e-06 -3.3866176e-08) triclinic box = (-3.1035317 -1.791825 -2.4541615) to (3.1035317 1.791825 2.4541615) with tilt (-3.6290867e-09 2.5496418e-06 -3.3866176e-08) triclinic box = (-3.1035317 -1.791825 -2.4541615) to (3.1035317 1.791825 2.4541615) with tilt (-3.6290867e-09 2.5496418e-06 -3.3874619e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108326 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012248056 estimated relative force accuracy = 3.6884657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.13061709 -4.3277488 -10351.142 -10351.158 -16190.926 -0.0015045971 -0.00046583058 0.0048059971 -99.800258 -10215.783 -10215.799 -15979.201 -0.0014849219 -0.00045973904 0.0047431504 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1043052 -1.791825 -2.4541615) to (3.1043052 1.791825 2.4541615) with tilt (-3.6290867e-09 2.5496418e-06 -3.3874619e-08) triclinic box = (-3.1043052 -1.7922716 -2.4541615) to (3.1043052 1.7922716 2.4541615) with tilt (-3.6290867e-09 2.5496418e-06 -3.3874619e-08) triclinic box = (-3.1043052 -1.7922716 -2.4547732) to (3.1043052 1.7922716 2.4547732) with tilt (-3.6290867e-09 2.5496418e-06 -3.3874619e-08) triclinic box = (-3.1043052 -1.7922716 -2.4547732) to (3.1043052 1.7922716 2.4547732) with tilt (-3.6299912e-09 2.5496418e-06 -3.3874619e-08) triclinic box = (-3.1043052 -1.7922716 -2.4547732) to (3.1043052 1.7922716 2.4547732) with tilt (-3.6299912e-09 2.5502773e-06 -3.3874619e-08) triclinic box = (-3.1043052 -1.7922716 -2.4547732) to (3.1043052 1.7922716 2.4547732) with tilt (-3.6299912e-09 2.5502773e-06 -3.3883063e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31082085 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012252374 estimated relative force accuracy = 3.6897661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.1417111 -4.3276817 -11187.286 -11187.309 -17428.916 -0.0033906336 -0.018179604 0.0029621304 -99.798712 -11040.993 -11041.016 -17201.003 -0.0033462952 -0.017941875 0.0029233954 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1050788 -1.7922716 -2.4547732) to (3.1050788 1.7922716 2.4547732) with tilt (-3.6299912e-09 2.5502773e-06 -3.3883063e-08) triclinic box = (-3.1050788 -1.7927182 -2.4547732) to (3.1050788 1.7927182 2.4547732) with tilt (-3.6299912e-09 2.5502773e-06 -3.3883063e-08) triclinic box = (-3.1050788 -1.7927182 -2.4553849) to (3.1050788 1.7927182 2.4553849) with tilt (-3.6299912e-09 2.5502773e-06 -3.3883063e-08) triclinic box = (-3.1050788 -1.7927182 -2.4553849) to (3.1050788 1.7927182 2.4553849) with tilt (-3.6308958e-09 2.5502773e-06 -3.3883063e-08) triclinic box = (-3.1050788 -1.7927182 -2.4553849) to (3.1050788 1.7927182 2.4553849) with tilt (-3.6308958e-09 2.5509128e-06 -3.3883063e-08) triclinic box = (-3.1050788 -1.7927182 -2.4553849) to (3.1050788 1.7927182 2.4553849) with tilt (-3.6308958e-09 2.5509128e-06 -3.3891506e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3108091 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.000122567 estimated relative force accuracy = 3.6910687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.15280685 -4.3276107 -12020.083 -12020.076 -18663.259 0.0016465578 -0.025948596 0.0024927301 -99.797075 -11862.9 -11862.892 -18419.205 0.0016250262 -0.025609274 0.0024601334 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1058523 -1.7927182 -2.4553849) to (3.1058523 1.7927182 2.4553849) with tilt (-3.6308958e-09 2.5509128e-06 -3.3891506e-08) triclinic box = (-3.1058523 -1.7931648 -2.4553849) to (3.1058523 1.7931648 2.4553849) with tilt (-3.6308958e-09 2.5509128e-06 -3.3891506e-08) triclinic box = (-3.1058523 -1.7931648 -2.4559966) to (3.1058523 1.7931648 2.4559966) with tilt (-3.6308958e-09 2.5509128e-06 -3.3891506e-08) triclinic box = (-3.1058523 -1.7931648 -2.4559966) to (3.1058523 1.7931648 2.4559966) with tilt (-3.6318004e-09 2.5509128e-06 -3.3891506e-08) triclinic box = (-3.1058523 -1.7931648 -2.4559966) to (3.1058523 1.7931648 2.4559966) with tilt (-3.6318004e-09 2.5515483e-06 -3.3891506e-08) triclinic box = (-3.1058523 -1.7931648 -2.4559966) to (3.1058523 1.7931648 2.4559966) with tilt (-3.6318004e-09 2.5515483e-06 -3.3899949e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31079736 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012261032 estimated relative force accuracy = 3.6923733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.1639021 -4.3275385 -12848.217 -12848.208 -19894.478 -0.0017138262 -0.0082250078 -0.003466045 -99.795408 -12680.204 -12680.195 -19634.323 -0.001691415 -0.0081174515 -0.0034207204 Loop time of 4.51e-07 on 1 procs for 0 steps with 10 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1066259 -1.7931648 -2.4559966) to (3.1066259 1.7931648 2.4559966) with tilt (-3.6318004e-09 2.5515483e-06 -3.3899949e-08) triclinic box = (-3.1066259 -1.7936115 -2.4559966) to (3.1066259 1.7936115 2.4559966) with tilt (-3.6318004e-09 2.5515483e-06 -3.3899949e-08) triclinic box = (-3.1066259 -1.7936115 -2.4566084) to (3.1066259 1.7936115 2.4566084) with tilt (-3.6318004e-09 2.5515483e-06 -3.3899949e-08) triclinic box = (-3.1066259 -1.7936115 -2.4566084) to (3.1066259 1.7936115 2.4566084) with tilt (-3.6327049e-09 2.5515483e-06 -3.3899949e-08) triclinic box = (-3.1066259 -1.7936115 -2.4566084) to (3.1066259 1.7936115 2.4566084) with tilt (-3.6327049e-09 2.5521839e-06 -3.3899949e-08) triclinic box = (-3.1066259 -1.7936115 -2.4566084) to (3.1066259 1.7936115 2.4566084) with tilt (-3.6327049e-09 2.5521839e-06 -3.3908393e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31078561 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012265371 estimated relative force accuracy = 3.69368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.17499458 -4.3274576 -13671.964 -13671.933 -21121.201 0.0021625246 -0.020570676 0.0014903295 -99.793544 -13493.179 -13493.149 -20845.005 0.0021342459 -0.020301679 0.0014708409 Loop time of 4.31e-07 on 1 procs for 0 steps with 10 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 | | 4.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1073995 -1.7936115 -2.4566084) to (3.1073995 1.7936115 2.4566084) with tilt (-3.6327049e-09 2.5521839e-06 -3.3908393e-08) triclinic box = (-3.1073995 -1.7940581 -2.4566084) to (3.1073995 1.7940581 2.4566084) with tilt (-3.6327049e-09 2.5521839e-06 -3.3908393e-08) triclinic box = (-3.1073995 -1.7940581 -2.4572201) to (3.1073995 1.7940581 2.4572201) with tilt (-3.6327049e-09 2.5521839e-06 -3.3908393e-08) triclinic box = (-3.1073995 -1.7940581 -2.4572201) to (3.1073995 1.7940581 2.4572201) with tilt (-3.6336095e-09 2.5521839e-06 -3.3908393e-08) triclinic box = (-3.1073995 -1.7940581 -2.4572201) to (3.1073995 1.7940581 2.4572201) with tilt (-3.6336095e-09 2.5528194e-06 -3.3908393e-08) triclinic box = (-3.1073995 -1.7940581 -2.4572201) to (3.1073995 1.7940581 2.4572201) with tilt (-3.6336095e-09 2.5528194e-06 -3.3916836e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31077387 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012269717 estimated relative force accuracy = 3.6949888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.18608794 -4.3273702 -14491.662 -14491.669 -22343.129 0.0074381393 -0.0097781515 0.000701042 -99.791528 -14302.159 -14302.165 -22050.954 0.0073408727 -0.0096502852 0.00069187466 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.108173 -1.7940581 -2.4572201) to (3.108173 1.7940581 2.4572201) with tilt (-3.6336095e-09 2.5528194e-06 -3.3916836e-08) triclinic box = (-3.108173 -1.7945047 -2.4572201) to (3.108173 1.7945047 2.4572201) with tilt (-3.6336095e-09 2.5528194e-06 -3.3916836e-08) triclinic box = (-3.108173 -1.7945047 -2.4578318) to (3.108173 1.7945047 2.4578318) with tilt (-3.6336095e-09 2.5528194e-06 -3.3916836e-08) triclinic box = (-3.108173 -1.7945047 -2.4578318) to (3.108173 1.7945047 2.4578318) with tilt (-3.634514e-09 2.5528194e-06 -3.3916836e-08) triclinic box = (-3.108173 -1.7945047 -2.4578318) to (3.108173 1.7945047 2.4578318) with tilt (-3.634514e-09 2.5534549e-06 -3.3916836e-08) triclinic box = (-3.108173 -1.7945047 -2.4578318) to (3.108173 1.7945047 2.4578318) with tilt (-3.634514e-09 2.5534549e-06 -3.3925279e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31076213 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227407 estimated relative force accuracy = 3.6962997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.19718126 -4.3272825 -15306.995 -15306.988 -23562.403 -3.993161e-05 -0.019359839 0.0040702366 -99.789506 -15106.829 -15106.822 -23254.283 -3.9409435e-05 -0.019106675 0.0040170112 Loop time of 4.71e-07 on 1 procs for 0 steps with 10 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 | | 4.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5336 ave 5336 max 5336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5336 Ave neighs/atom = 533.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1089466 -1.7945047 -2.4578318) to (3.1089466 1.7945047 2.4578318) with tilt (-3.634514e-09 2.5534549e-06 -3.3925279e-08) triclinic box = (-3.1089466 -1.7949513 -2.4578318) to (3.1089466 1.7949513 2.4578318) with tilt (-3.634514e-09 2.5534549e-06 -3.3925279e-08) triclinic box = (-3.1089466 -1.7949513 -2.4584435) to (3.1089466 1.7949513 2.4584435) with tilt (-3.634514e-09 2.5534549e-06 -3.3925279e-08) triclinic box = (-3.1089466 -1.7949513 -2.4584435) to (3.1089466 1.7949513 2.4584435) with tilt (-3.6354186e-09 2.5534549e-06 -3.3925279e-08) triclinic box = (-3.1089466 -1.7949513 -2.4584435) to (3.1089466 1.7949513 2.4584435) with tilt (-3.6354186e-09 2.5540904e-06 -3.3925279e-08) triclinic box = (-3.1089466 -1.7949513 -2.4584435) to (3.1089466 1.7949513 2.4584435) with tilt (-3.6354186e-09 2.5540904e-06 -3.3933722e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31075039 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.0001227843 estimated relative force accuracy = 3.6976126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.20827281 -4.3271883 -16117.956 -16117.953 -24777.666 -0.0036311773 -0.00903811 0.0036354729 -99.787334 -15907.185 -15907.183 -24453.655 -0.0035836934 -0.0089199211 0.0035879328 Loop time of 4.61e-07 on 1 procs for 0 steps with 10 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 | | 4.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.1097202 -1.7949513 -2.4584435) to (3.1097202 1.7949513 2.4584435) with tilt (-3.6354186e-09 2.5540904e-06 -3.3933722e-08) triclinic box = (-3.1097202 -1.7953979 -2.4584435) to (3.1097202 1.7953979 2.4584435) with tilt (-3.6354186e-09 2.5540904e-06 -3.3933722e-08) triclinic box = (-3.1097202 -1.7953979 -2.4590552) to (3.1097202 1.7953979 2.4590552) with tilt (-3.6354186e-09 2.5540904e-06 -3.3933722e-08) triclinic box = (-3.1097202 -1.7953979 -2.4590552) to (3.1097202 1.7953979 2.4590552) with tilt (-3.6363231e-09 2.5540904e-06 -3.3933722e-08) triclinic box = (-3.1097202 -1.7953979 -2.4590552) to (3.1097202 1.7953979 2.4590552) with tilt (-3.6363231e-09 2.5547259e-06 -3.3933722e-08) triclinic box = (-3.1097202 -1.7953979 -2.4590552) to (3.1097202 1.7953979 2.4590552) with tilt (-3.6363231e-09 2.5547259e-06 -3.3942166e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31073865 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012282796 estimated relative force accuracy = 3.6989276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 888 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.21936401 -4.3270875 -16924.847 -16924.843 -25988.145 -0.00058596725 -0.022028139 0.0034675469 -99.785009 -16703.525 -16703.521 -25648.304 -0.00057830471 -0.021740083 0.0034222027 Loop time of 4.21e-07 on 1 procs for 0 steps with 10 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 | | 4.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 531.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 310.47846712062636243 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.0942489 -1.7953979 -2.4590552) to (3.0942489 1.7953979 2.4590552) with tilt (-3.6363231e-09 2.5547259e-06 -3.3942166e-08) triclinic box = (-3.0942489 -1.7864656 -2.4590552) to (3.0942489 1.7864656 2.4590552) with tilt (-3.6363231e-09 2.5547259e-06 -3.3942166e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.6363231e-09 2.5547259e-06 -3.3942166e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5547259e-06 -3.3942166e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3942166e-08) triclinic box = (-3.0942489 -1.7864656 -2.4468211) to (3.0942489 1.7864656 2.4468211) with tilt (-3.618232e-09 2.5420158e-06 -3.3773299e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097371 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012196776 estimated relative force accuracy = 3.6730228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 888 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0 -4.328146 34.032376 34.017954 -1011.8273 0.000119445 -0.012979816 0.0065767975 -99.809418 33.587344 33.57311 -998.59586 0.00011788305 -0.012810082 0.0064907945 892 0 -4.3281468 113.9456 113.96841 -66.774205 0.0043525223 0.00028817783 0.0055564669 -99.809437 112.45557 112.47808 -65.901016 0.0042956055 0.00028440941 0.0054838065 Loop time of 0.010975 on 1 procs for 4 steps with 10 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -99.8094176947564 -99.8094371361075 -99.8094371361075 Force two-norm initial, final = 1.5784339 0.27195069 Force max component initial, final = 1.5766539 0.17745267 Final line search alpha, max atom move = 1.1006456e-06 1.953125e-07 Iterations, force evaluations = 4 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023576 | 0.0023576 | 0.0023576 | 0.0 | 21.48 Bond | 7.262e-06 | 7.262e-06 | 7.262e-06 | 0.0 | 0.07 Kspace | 0.0029157 | 0.0029157 | 0.0029157 | 0.0 | 26.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025754 | 0.00025754 | 0.00025754 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.933e-06 | 2.933e-06 | 2.933e-06 | 0.0 | 0.03 Other | | 0.005434 | | | 49.51 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 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) = 0.31097669 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012195617 estimated relative force accuracy = 3.6726738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 892 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) = 6.943 | 6.943 | 6.943 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 892 0.01491328 -4.3281468 113.94513 113.96794 -67.307085 0.0043525082 0.00026487231 0.0055555897 -99.809437 112.4551 112.47761 -66.426928 0.0042955916 0.00026140864 0.0054829407 907 0.0037116187 -4.3281479 -10.113749 -10.117193 -843.55014 -0.0013895292 -0.0053557453 -0.00403641 -99.809463 -9.9814942 -9.9848937 -832.51926 -0.0013713587 -0.0052857096 -0.003983627 Loop time of 0.00396808 on 1 procs for 15 steps with 10 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 = -99.8094371409363 -99.8094622568527 -99.80946308044 Force two-norm initial, final = 0.73762838 0.2253051 Force max component initial, final = 0.34390842 0.085591961 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015982 | 0.0015982 | 0.0015982 | 0.0 | 40.28 Bond | 4.889e-06 | 4.889e-06 | 4.889e-06 | 0.0 | 0.12 Kspace | 0.0021258 | 0.0021258 | 0.0021258 | 0.0 | 53.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018969 | 0.00018969 | 0.00018969 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.953e-05 | | | 1.25 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5360 Ave neighs/atom = 536 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (6.18888225165357, 0.0, 0.0) Angstrom Relaxed b = (-2.89749140462861e-08, 3.57315313177012, 0.0) Angstrom Relaxed c = (2.447862840405e-06, -3.23546267385415e-08, 4.89217404012776) Angstrom Energy per atom = -4.32814792728262 eV/atom ====================================== 6.18888225165357 3.57315313177012 4.89217404012776 -2.89749140462861e-08 2.447862840405e-06 -3.23546267385415e-08 -4.32814792728262 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.31097669 grid = 12 8 10 stencil order = 5 estimated absolute RMS force accuracy = 0.00012195617 estimated relative force accuracy = 3.6726738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 6783 960 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:01 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