diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 71e3967186..c1b3927b0f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -425,7 +425,12 @@ if(PKG_USER-ATC) if(LAMMPS_SIZES STREQUAL BIGBIG) message(FATAL_ERROR "The USER-ATC Package is not compatible with -DLAMMPS_BIGBIG") endif() - target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} MPI::MPI_CXX) + target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES}) + if(BUILD_MPI) + target_link_libraries(atc PRIVATE MPI::MPI_CXX) + else() + target_link_libraries(atc PRIVATE mpi_stubs) + endif() target_include_directories(atc PRIVATE ${LAMMPS_SOURCE_DIR}) target_compile_definitions(atc PRIVATE -DLAMMPS_${LAMMPS_SIZES}) endif() @@ -549,10 +554,16 @@ if(BUILD_TOOLS) include(CheckGeneratorSupport) if(CMAKE_GENERATOR_SUPPORT_FORTRAN) - enable_language(Fortran) - add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) - target_link_libraries(chain.x PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) - install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) + include(CheckLanguage) + check_language(Fortran) + if(CMAKE_Fortran_COMPILER) + enable_language(Fortran) + add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) + target_link_libraries(chain.x PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) + else() + message(WARNING "No suitable Fortran compiler found, skipping building 'chain.x'") + endif() else() message(WARNING "CMake build doesn't support fortran, skipping building 'chain.x'") endif() diff --git a/cmake/Modules/FindTBB_MALLOC.cmake b/cmake/Modules/FindTBB_MALLOC.cmake index 896db649af..776c2c4749 100644 --- a/cmake/Modules/FindTBB_MALLOC.cmake +++ b/cmake/Modules/FindTBB_MALLOC.cmake @@ -11,7 +11,8 @@ # TBB Malloc find_path(TBB_MALLOC_INCLUDE_DIR NAMES tbb/tbb.h PATHS $ENV{TBBROOT}/include) -find_library(TBB_MALLOC_LIBRARY NAMES tbbmalloc PATHS $ENV{TBBROOT}/lib/intel64/gcc4.7 +find_library(TBB_MALLOC_LIBRARY NAMES tbbmalloc PATHS $ENV{TBBROOT}/lib/intel64/gcc4.8 + $ENV{TBBROOT}/lib/intel64/gcc4.7 $ENV{TBBROOT}/lib/intel64/gcc4.4 $ENV{TBBROOT}/lib/intel64/gcc4.1) diff --git a/cmake/Modules/Packages/USER-H5MD.cmake b/cmake/Modules/Packages/USER-H5MD.cmake index 4fcae93027..6e8e425673 100644 --- a/cmake/Modules/Packages/USER-H5MD.cmake +++ b/cmake/Modules/Packages/USER-H5MD.cmake @@ -1,5 +1,8 @@ enable_language(C) +if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.12) + cmake_policy(SET CMP0074 NEW) +endif() find_package(HDF5 REQUIRED) target_link_libraries(h5md PRIVATE ${HDF5_LIBRARIES}) target_include_directories(h5md PUBLIC ${HDF5_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/USER-NETCDF.cmake b/cmake/Modules/Packages/USER-NETCDF.cmake index 91186c84db..1bcbcadc35 100644 --- a/cmake/Modules/Packages/USER-NETCDF.cmake +++ b/cmake/Modules/Packages/USER-NETCDF.cmake @@ -1,11 +1,18 @@ # USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary. # NetCDF library enables dump style "netcdf", while PNetCDF enables dump style "netcdf/mpiio" -find_package(NetCDF) -if(NETCDF_FOUND) - find_package(PNetCDF) -else(NETCDF_FOUND) - find_package(PNetCDF REQUIRED) -endif(NETCDF_FOUND) +if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.12) + cmake_policy(SET CMP0074 NEW) +endif() +if(NOT BUILD_MPI) + find_package(NetCDF REQUIRED) +else() + find_package(NetCDF) + if(NETCDF_FOUND) + find_package(PNetCDF) + else() + find_package(PNetCDF REQUIRED) + endif() +endif() if(NETCDF_FOUND) target_link_libraries(lammps PRIVATE NetCDF::NetCDF) diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 39d494928b..1d6893a978 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -24,7 +24,11 @@ if(DOWNLOAD_VORO) ExternalProject_Add(voro_build URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz URL_MD5 2338b824c3b7b25590e18e8df5d68af9 - CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND "" + PATCH_COMMAND patch -b -p0 < ${LAMMPS_LIB_SOURCE_DIR}/voronoi/voro-make.patch + CONFIGURE_COMMAND "" + BUILD_COMMAND make ${VORO_BUILD_OPTIONS} + BUILD_IN_SOURCE 1 + INSTALL_COMMAND "" BUILD_BYPRODUCTS /src/libvoro++.a ) ExternalProject_get_property(voro_build SOURCE_DIR) diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 2f5b517526..aa5b60d146 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -5,10 +5,10 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI - USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION - USER-DPD USER-DRUDE USER-FEP USER-MEAMC USER-MESODPD + USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION + USER-DPD USER-DRUDE USER-EFF USER-FEP USER-MEAMC USER-MESODPD USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REACTION - USER-REAXC USER-SPH USER-SMD USER-UEF USER-YAFF) + USER-REAXC USER-SDPD USER-SPH USER-SMD USER-UEF USER-YAFF) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) diff --git a/doc/lammps.1 b/doc/lammps.1 index fd228f892f..80d07cbf0a 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "15 April 2020" "2020-04-15" +.TH LAMMPS "5 May 2020" "2020-05-5" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 878b7b072e..c4b51319d9 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -42,7 +42,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`com ` * :doc:`com/chunk ` * :doc:`contact/atom ` - * :doc:`coord/atom ` + * :doc:`coord/atom (k) ` * :doc:`damage/atom ` * :doc:`dihedral ` * :doc:`dihedral/local ` @@ -161,5 +161,6 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`torque/chunk ` * :doc:`vacf ` * :doc:`vcm/chunk ` + * :doc:`viscosity/cos ` * :doc:`voronoi/atom ` * :doc:`xrd ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 8860a75e5e..3df8690af9 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -22,6 +22,7 @@ OPT. .. table_from_list:: :columns: 5 + * :doc:`accelerate/cos ` * :doc:`adapt ` * :doc:`adapt/fep ` * :doc:`addforce ` diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst index dff414ce9d..8c7eb91b12 100644 --- a/doc/src/Howto_viscosity.rst +++ b/doc/src/Howto_viscosity.rst @@ -1,10 +1,11 @@ Calculate viscosity =================== -The shear viscosity eta of a fluid can be measured in at least 5 ways +The shear viscosity eta of a fluid can be measured in at least 6 ways using various options in LAMMPS. See the examples/VISCOSITY directory for scripts that implement the 5 methods discussed here for a simple -Lennard-Jones fluid model. Also, see the :doc:`Howto kappa ` doc page for an analogous discussion for +Lennard-Jones fluid model and 1 method for SPC/E water model. +Also, see the :doc:`Howto kappa ` doc page for an analogous discussion for thermal conductivity. Eta is a measure of the propensity of a fluid to transmit momentum in @@ -130,9 +131,25 @@ time-integrated momentum fluxes play the role of Cartesian coordinates, whose mean-square displacement increases linearly with time at sufficiently long times. +The sixth is periodic perturbation method. It is also a non-equilibrium MD method. +However, instead of measure the momentum flux in response of applied velocity gradient, +it measures the velocity profile in response of applied stress. +A cosine-shaped periodic acceleration is added to the system via the +:doc:`fix accelerate/cos ` command, +and the :doc:`compute viscosity/cos` command is used to monitor the +generated velocity profile and remove the velocity bias before thermostatting. + +.. note:: + + An article by :ref:`(Hess) ` discussed the accuracy and efficiency of these methods. + ---------- .. _Daivis-viscosity: **(Daivis and Todd)** Daivis and Todd, Nonequilibrium Molecular Dynamics (book), Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017). + +.. _Hess3: + +**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217. diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 418a0f0e1d..8efc5ddabb 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -307,6 +307,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`torque/chunk ` - torque applied on each chunk * :doc:`vacf ` - velocity auto-correlation function of group of atoms * :doc:`vcm/chunk ` - velocity of center-of-mass for each chunk +* :doc:`viscosity/cos ` - velocity profile under cosine-shaped acceleration * :doc:`voronoi/atom ` - Voronoi volume and neighbors for each atom * :doc:`xrd ` - x-ray diffraction intensity on a mesh of reciprocal lattice nodes diff --git a/doc/src/compute_coord_atom.rst b/doc/src/compute_coord_atom.rst index c51ea212f0..b8f2b9e8ee 100644 --- a/doc/src/compute_coord_atom.rst +++ b/doc/src/compute_coord_atom.rst @@ -3,6 +3,9 @@ compute coord/atom command ========================== +compute coord/atom/kk command +=================================== + Syntax """""" @@ -109,6 +112,30 @@ too frequently. :doc:`special_bonds ` command that includes all pairs in the neighbor list. +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + **Output info:** For *cstyle* cutoff, this compute can calculate a per-atom vector or diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 34b12cb745..3b432e7df9 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -19,13 +19,14 @@ Syntax .. parsed-literal:: - keyword = *cutoff* or *nnn* or *degrees* or *components* + keyword = *cutoff* or *nnn* or *degrees* or *components* or *chunksize* *cutoff* value = distance cutoff *nnn* value = number of nearest neighbors *degrees* values = nlvalues, l1, l2,... *wl* value = yes or no *wl/hat* value = yes or no *components* value = ldegree + *chunksize* value = number of atoms in each pass Examples """""""" @@ -107,6 +108,14 @@ in conjunction with :doc:`compute coord_atom ` to calculate the ten Wolde's criterion to identify crystal-like particles, as discussed in :ref:`ten Wolde `. +The optional keyword *chunksize* is only applicable when using the +the KOKKOS package and is ignored otherwise. This keyword controls +the number of atoms in each pass used to compute the bond-orientational +order parameters and is used to avoid running out of memory. For example +if there are 4000 atoms in the simulation and the *chunksize* +is set to 2000, the parameter calculation will be broken up +into two passes. + The value of :math:`Q_l` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff, unless *nnn* is NULL. @@ -192,7 +201,7 @@ Default The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, *degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, -*wl* = no, *wl/hat* = no, and *components* off +*wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 2000 ---------- diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst new file mode 100644 index 0000000000..6f783b481e --- /dev/null +++ b/doc/src/compute_viscosity_cos.rst @@ -0,0 +1,156 @@ +.. index:: compute viscosity/cos + +compute viscosity/cos command +============================= + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID viscosity/cos + +* ID, group-ID are documented in :doc:`compute ` command +* viscosity/cos = style name of this compute command + + +Examples +"""""""" + + +.. code-block:: LAMMPS + + compute cos all viscosity/cos + variable V equal c_cos[7] + variable A equal 0.02E-5 + variable density equal density + variable lz equal lz + variable reciprocalViscosity equal v_V/${A}/v_density*39.4784/v_lz/v_lz*100 + +Description +""""""""""" + +Define a computation that calculates the velocity amplitude of a group of atoms +with an cosine-shaped velocity profile and the temperature of them +after subtracting out the velocity profile before computing the kinetic energy. +A compute of this style can be used by any command that computes a temperature, +e.g. :doc:`thermo_modify `, :doc:`fix npt `, etc. + +This command together with :doc:`fix_accelerate/cos` +enables viscosity calculation with periodic perturbation method, +as described by :ref:`Hess`. +An acceleration along the x-direction is applied to the simulation system +by using :doc:`fix_accelerate/cos` command. +The acceleration is a periodic function along the z-direction: + +.. math:: + + a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right) + +where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length +of the simulation box. At steady state, the acceleration generates +a velocity profile: + +.. math:: + + v_{x}(z) = V \cos \left(\frac{2 \pi z}{l_{z}}\right) + +The generated velocity amplitude :math:`V` is related to the +shear viscosity :math:`\eta` by: + +.. math:: + + V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2} + + +and it can be obtained from ensemble average of the velocity profile: + +.. math:: + + V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}} + + +where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass, +x-component velocity and z coordinate of a particle. + +After the cosine-shaped collective velocity in :math:`x` direction +has been subtracted for each atom, the temperature is calculated by the formula +KE = dim/2 N k T, where KE = total kinetic energy of the group of +atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the +simulation, N = number of atoms in the group, k = Boltzmann constant, +and T = temperature. + +A kinetic energy tensor, stored as a 6-element vector, is also +calculated by this compute for use in the computation of a pressure +tensor. The formula for the components of the tensor is the same as +the above formula, except that v\^2 is replaced by vx\*vy for the xy +component, etc. The 6 components of the vector are ordered xx, yy, +zz, xy, xz, yz. + +The number of atoms contributing to the temperature is assumed to be +constant for the duration of the run; use the *dynamic* option of the +:doc:`compute_modify ` command if this is not the case. +However, in order to get meaningful result, the group ID of this compute should be all. + +The removal of the cosine-shaped velocity component by this command is +essentially computing the temperature after a "bias" has been removed +from the velocity of the atoms. If this compute is used with a fix +command that performs thermostatting then this bias will be subtracted +from each atom, thermostatting of the remaining thermal velocity will +be performed, and the bias will be added back in. Thermostatting +fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. + +This compute subtracts out degrees-of-freedom due to fixes that +constrain molecular motion, such as :doc:`fix shake ` and +:doc:`fix rigid `. This means the temperature of groups of +atoms that include these constraints will be computed correctly. If +needed, the subtracted degrees-of-freedom can be altered using the +*extra* option of the :doc:`compute_modify ` command. + +See the :doc:`Howto thermostat ` doc page for a +discussion of different ways to compute temperature and perform +thermostatting. + +---------- + +**Output info:** + +This compute calculates a global scalar (the temperature) and a global +vector of length 7, which can be accessed by indices 1-7. +The first 6 elements of the vector are the KE tensor, +and the 7-th is the cosine-shaped velocity amplitude :math:`V`, +which can be used to calculate the reciprocal viscosity, as shown in the example. +These values can be used by any command that uses global scalar or +vector values from a compute as input. +See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. + +The scalar value calculated by this compute is "intensive". The +first 6 elements of vector values are "extensive", +and the 7-th element of vector values is "intensive". + +The scalar value will be in temperature :doc:`units `. The +first 6 elements of vector values will be in energy :doc:`units `. +The 7-th element of vector value will be in velocity :doc:`units `. + +Restrictions +"""""""""""" + +This command is only available when LAMMPS was built with the USER-MISC package. +Since this compute depends on :doc:`fix accelerate/cos ` which can +only work for 3d systems, it cannot be used for 2d systems. + +Related commands +"""""""""""""""" + +:doc:`fix accelerate/cos ` + +Default +""""""" + none + +---------- + +.. _Hess1: + +**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217. diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 61f69ed22d..89d0f31a75 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -165,6 +165,7 @@ The individual style names on the :doc:`Commands fix ` doc page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. +* :doc:`accelerate/cos ` - apply cosine-shaped acceleration to atoms * :doc:`adapt ` - change a simulation parameter over time * :doc:`adapt/fep ` - enhanced version of fix adapt * :doc:`addforce ` - add a force to each atom diff --git a/doc/src/fix_accelerate_cos.rst b/doc/src/fix_accelerate_cos.rst new file mode 100644 index 0000000000..b8d1cca59c --- /dev/null +++ b/doc/src/fix_accelerate_cos.rst @@ -0,0 +1,104 @@ +.. index:: fix accelerate/cos + +fix accelerate/cos command +========================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID accelerate value + +* ID, group-ID are documented in :doc:`fix ` command +* accelerate/cos = style name of this fix command +* value = amplitude of acceleration (in unit of force/mass) + + +Examples +"""""""" + + +.. code-block:: LAMMPS + + fix 1 all accelerate/cos 0.02e-5 + +Description +""""""""""" + +Give each atom a acceleration in x-direction based on its z coordinate. +The acceleration is a periodic function along the z-direction: + +.. math:: + + a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right) + +where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length +of the simulation box. +At steady state, the acceleration generates a velocity profile: + +.. math:: + + v_{x}(z) = V \cos \left(\frac{2 \pi z}{l_{z}}\right) + +The generated velocity amplitude :math:`V` is related to the +shear viscosity :math:`\eta` by: + +.. math:: + + V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2} + + +and it can be obtained from ensemble average of the velocity profile: + +.. math:: + + V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}} + +where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass, +x-component velocity and z coordinate of a particle. + +The velocity amplitude :math:`V` can be calculated with :doc:`compute viscosity/cos `, +which enables viscosity calculation with periodic perturbation method, +as described by :ref:`Hess`. +Because the applied acceleration drives the system away from equilibration, +the calculated shear viscosity is lower than the intrinsic viscosity +due to the shear-thinning effect. +Extrapolation to zero acceleration should generally be performed to +predict the zero-shear viscosity. +As the shear stress decreases, the signal-noise ratio decreases rapidly, +the simulation time must be extended accordingly to get converged result. + +In order to get meaningful result, the group ID of this fix should be all. + +---------- + +**Restart, fix_modify, output, run start/stop, minimize info:** + +No information about this fix is written to binary restart files. +None of the fix_modify options are relevant to this fix. +No global or per-atom quantities are stored by this fix for access by various output commands. +No parameter of this fix can be used with the start/stop keywords of the run command. +This fix is not invoked during energy minimization. + +Restrictions +"""""""""""" + +This command is only available when LAMMPS was built with the USER-MISC package. +Since this fix depends on the z-coordinate of atoms, it cannot be used in 2d simulations. + +Related commands +"""""""""""""""" + +:doc:`compute viscosity/cos ` + +Default +""""""" + none + +---------- + +.. _Hess2: + +**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217. diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index affa7df127..24ba504f1b 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -26,7 +26,7 @@ Syntax v_name = global value calculated by an equal-style variable with name * zero or more keyword/arg pairs may be appended -* keyword = *type* or *start* or *file* or *overwrite* or *title1* or *title2* or *ncorr* or *p* or *m* +* keyword = *type* or *start* or *file* or *overwrite* or *title1* or *title2* or *ncorr* or *nlen* or *ncount* .. parsed-literal:: diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst index 9836679de3..0bc3154cdb 100644 --- a/doc/src/fix_halt.rst +++ b/doc/src/fix_halt.rst @@ -160,7 +160,7 @@ the :doc:`run ` command. Restrictions """""""""""" -The *diskfree* attribute is currently only supported on Linux and MacOS. +The *diskfree* attribute is currently only supported on Linux, MacOSX, and BSD. Related commands """""""""""""""" diff --git a/doc/src/pair_reaxc.rst b/doc/src/pair_reaxc.rst index 1481b0bf4f..b01f046d29 100644 --- a/doc/src/pair_reaxc.rst +++ b/doc/src/pair_reaxc.rst @@ -21,12 +21,13 @@ Syntax .. parsed-literal:: - keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* + keyword = *checkqeq* or *lgvdw* or *safezone* or *mincap* or *minhbonds* *checkqeq* value = *yes* or *no* = whether or not to require qeq/reax fix *enobonds* value = *yes* or *no* = whether or not to tally energy of atoms with no bonds *lgvdw* value = *yes* or *no* = whether or not to use a low gradient vdW correction *safezone* = factor used for array allocation *mincap* = minimum size for array allocation + *minhbonds* = minimum size use for storing hydrogen bonds Examples """""""" @@ -146,11 +147,11 @@ zero. The latter behavior is usual not desired, as it causes discontinuities in the potential energy when the bonding of an atom drops to zero. -Optional keywords *safezone* and *mincap* are used for allocating -reax/c arrays. Increasing these values can avoid memory problems, -such as segmentation faults and bondchk failed errors, that could -occur under certain conditions. These keywords are not used by the -Kokkos version, which instead uses a more robust memory allocation +Optional keywords *safezone*\ , *mincap*\ , and *minhbonds* are used +for allocating reax/c arrays. Increasing these values can avoid memory +problems, such as segmentation faults and bondchk failed errors, that +could occur under certain conditions. These keywords are not used by +the Kokkos version, which instead uses a more robust memory allocation scheme that checks if the sizes of the arrays have been exceeded and automatically allocates more memory. @@ -352,7 +353,7 @@ Default """"""" The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no, -safezone = 1.2, mincap = 50. +safezone = 1.2, mincap = 50, minhbonds = 25. ---------- diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9af3978223..a154369afd 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1789,6 +1789,7 @@ Militzer Minary mincap Mindlin +minhbonds mingw minima minimizations diff --git a/examples/VISCOSITY/README b/examples/VISCOSITY/README index 38bee0c58d..8235fa1f77 100644 --- a/examples/VISCOSITY/README +++ b/examples/VISCOSITY/README @@ -1,5 +1,6 @@ -This directory has 5 scripts that compute the viscosity (eta) of a -Lennard-Jones fluid using 5 different methods. See the discussion in +This directory has 6 scripts that compute the viscosity (eta) of fluid +using 6 different methods. 5 of them are for a Lennard-Jones fluid +and the last one is for SPC/E water model. See the discussion in Section 6.21 of the manual for an overview of the methods and pointers to doc pages for the commands which implement them. Citations for the various methods can also be found in the manual. @@ -10,7 +11,7 @@ enough to generate good statistics and highly accurate results. ------------- -These are the 5 methods for computing viscosity. The first 3 are +These are the 5 methods for computing viscosity of a LJ fluid. The first 3 are non-equilibrium methods; the last 2 are equilibrium methods. in.wall = move a wall to shear the fluid between two walls @@ -89,3 +90,18 @@ heat/flux doc page - the resulting value prints at the end of the run and is in the log file eta = 1.07 + +------------- + +in.cos.1000SPCE is an example script of using cosine periodic perturbation method +to calculate the viscosity of SPC/E water model. + +The reciprocal of eta is computed within the script, and printed out as v_invVis +in thermo_style command. The result will converge after hundreds of picoseconds. +Then eta is obtained from the reciprocal of time average of v_invVis. + +eta = 0.75 mPa*s + +Note that the calculated viscosity by this method decreases with increased acceleration. +It is therefore generally necessary to perform calculation at different accelerations +and extrapolate the viscosity to zero shear. diff --git a/examples/VISCOSITY/data.cos.1000SPCE b/examples/VISCOSITY/data.cos.1000SPCE new file mode 100644 index 0000000000..e04d3cbf51 --- /dev/null +++ b/examples/VISCOSITY/data.cos.1000SPCE @@ -0,0 +1,6043 @@ +# DFF generated LAMMPS data file +3000 atoms +2000 bonds +1000 angles +0 dihedrals +0 impropers + +2 atom types +1 bond types +1 angle types +0 dihedral types +0 improper types + + 0.0000 31.0430 xlo xhi + 0.0000 31.0430 ylo yhi + 0.0000 31.0430 zlo zhi + +Masses + + 1 15.9994 # o_2w + 2 1.0079 # h_1o + +Atoms + + 1 1 1 -0.84760 10.02000 17.96200 20.41400 # O1 + 2 1 2 0.42380 10.01000 18.85000 20.89600 # H2 + 3 1 2 0.42380 10.87100 17.45700 20.64700 # H3 + 4 2 1 -0.84760 5.99700 12.62400 25.60500 # O4 + 5 2 2 0.42380 5.78800 12.30400 26.55300 # H5 + 6 2 2 0.42380 6.69100 11.94300 25.34500 # H6 + 7 3 1 -0.84760 8.41400 5.80900 17.01200 # O7 + 8 3 2 0.42380 8.48900 5.69300 16.00800 # H8 + 9 3 2 0.42380 7.90800 4.99800 17.40500 # H9 + 10 4 1 -0.84760 17.58100 16.62000 6.43700 # O10 + 11 4 2 0.42380 17.25100 17.30600 7.17000 # H11 + 12 4 2 0.42380 18.39900 17.02700 5.90600 # H12 + 13 5 1 -0.84760 15.82700 21.92200 15.08600 # O13 + 14 5 2 0.42380 16.43600 22.69100 15.11000 # H14 + 15 5 2 0.42380 16.56400 21.17400 14.98900 # H15 + 16 6 1 -0.84760 24.18200 -0.18100 27.97700 # O16 + 17 6 2 0.42380 23.95500 -0.27600 26.96300 # H17 + 18 6 2 0.42380 23.44400 0.37300 28.30000 # H18 + 19 7 1 -0.84760 7.19500 7.91600 -0.56500 # O19 + 20 7 2 0.42380 7.55900 6.96600 -0.38300 # H20 + 21 7 2 0.42380 7.20700 8.39600 0.34200 # H21 + 22 8 1 -0.84760 5.63500 13.85300 11.25200 # O22 + 23 8 2 0.42380 6.08200 13.16700 10.62800 # H23 + 24 8 2 0.42380 4.84500 13.43100 11.72500 # H24 + 25 9 1 -0.84760 23.85900 -0.47100 19.57500 # O25 + 26 9 2 0.42380 24.23000 -0.80400 18.71100 # H26 + 27 9 2 0.42380 23.88300 -1.23400 20.25500 # H27 + 28 10 1 -0.84760 7.19100 20.92100 28.09900 # O28 + 29 10 2 0.42380 6.61400 21.56500 27.55300 # H29 + 30 10 2 0.42380 6.68200 20.08700 28.02500 # H30 + 31 11 1 -0.84760 6.10000 27.87700 18.99800 # O31 + 32 11 2 0.42380 5.49800 27.32200 18.45300 # H32 + 33 11 2 0.42380 7.03600 27.63800 18.73900 # H33 + 34 12 1 -0.84760 22.42000 9.51900 9.70000 # O34 + 35 12 2 0.42380 22.08300 9.67000 10.67900 # H35 + 36 12 2 0.42380 23.36100 9.97900 9.69000 # H36 + 37 13 1 -0.84760 29.33600 21.61500 18.38900 # O37 + 38 13 2 0.42380 29.20300 22.58600 18.29200 # H38 + 39 13 2 0.42380 28.37100 21.33000 18.42500 # H39 + 40 14 1 -0.84760 20.82900 25.68600 29.05700 # O40 + 41 14 2 0.42380 20.68200 24.91600 29.71000 # H41 + 42 14 2 0.42380 19.95500 25.65300 28.50100 # H42 + 43 15 1 -0.84760 20.16600 20.34600 17.44500 # O43 + 44 15 2 0.42380 20.37000 19.35800 17.15100 # H44 + 45 15 2 0.42380 20.89300 20.56700 18.05800 # H45 + 46 16 1 -0.84760 24.91300 27.21500 15.65400 # O46 + 47 16 2 0.42380 24.95000 27.94200 16.40800 # H47 + 48 16 2 0.42380 25.30100 27.67200 14.82300 # H48 + 49 17 1 -0.84760 10.86100 25.07200 22.61800 # O49 + 50 17 2 0.42380 10.51500 25.85100 21.97900 # H50 + 51 17 2 0.42380 10.26100 25.02600 23.45100 # H51 + 52 18 1 -0.84760 20.41700 4.62600 14.12400 # O52 + 53 18 2 0.42380 21.28400 3.99600 14.15300 # H53 + 54 18 2 0.42380 20.66000 5.60900 13.89000 # H54 + 55 19 1 -0.84760 18.65500 9.73300 16.03500 # O55 + 56 19 2 0.42380 18.81100 9.24400 15.15200 # H56 + 57 19 2 0.42380 17.82800 10.19500 15.75000 # H57 + 58 20 1 -0.84760 15.15000 10.75800 24.17300 # O58 + 59 20 2 0.42380 14.29300 11.08600 24.54700 # H59 + 60 20 2 0.42380 15.86200 11.41200 24.55500 # H60 + 61 21 1 -0.84760 0.43700 1.33900 16.19600 # O61 + 62 21 2 0.42380 0.45100 1.11700 15.20700 # H62 + 63 21 2 0.42380 0.46400 0.48900 16.74600 # H63 + 64 22 1 -0.84760 6.40400 22.65100 26.12000 # O64 + 65 22 2 0.42380 5.42300 22.87000 26.37400 # H65 + 66 22 2 0.42380 6.11500 22.28300 25.17700 # H66 + 67 23 1 -0.84760 24.88400 20.16700 25.26600 # O67 + 68 23 2 0.42380 23.95400 20.57300 24.98900 # H68 + 69 23 2 0.42380 25.39500 21.06100 25.25300 # H69 + 70 24 1 -0.84760 13.97500 16.88900 10.88100 # O70 + 71 24 2 0.42380 13.82600 16.33300 10.04100 # H71 + 72 24 2 0.42380 13.34100 16.77700 11.59500 # H72 + 73 25 1 -0.84760 0.73200 20.62100 5.08000 # O73 + 74 25 2 0.42380 0.48100 19.75800 5.45100 # H74 + 75 25 2 0.42380 0.24900 20.62700 4.22900 # H75 + 76 26 1 -0.84760 4.21500 23.27600 20.59300 # O76 + 77 26 2 0.42380 4.32700 24.17100 20.06800 # H77 + 78 26 2 0.42380 3.75400 23.53200 21.42600 # H78 + 79 27 1 -0.84760 5.08400 20.34600 6.43100 # O79 + 80 27 2 0.42380 4.33700 20.78900 5.90200 # H80 + 81 27 2 0.42380 4.78300 19.42800 6.59200 # H81 + 82 28 1 -0.84760 9.94400 22.43600 27.21700 # O82 + 83 28 2 0.42380 9.49200 21.88100 26.52400 # H83 + 84 28 2 0.42380 10.75500 21.84300 27.39500 # H84 + 85 29 1 -0.84760 22.87700 5.01000 28.11900 # O85 + 86 29 2 0.42380 22.40000 5.25100 27.22800 # H86 + 87 29 2 0.42380 23.73300 5.50100 28.05400 # H87 + 88 30 1 -0.84760 3.15000 23.45700 0.05000 # O88 + 89 30 2 0.42380 3.63500 24.06500 0.66700 # H89 + 90 30 2 0.42380 3.49800 23.55000 -0.87900 # H90 + 91 31 1 -0.84760 21.21700 14.97600 28.85900 # O91 + 92 31 2 0.42380 22.02000 15.18800 28.28200 # H92 + 93 31 2 0.42380 21.49700 15.06100 29.85600 # H93 + 94 32 1 -0.84760 18.14800 25.30800 3.57400 # O94 + 95 32 2 0.42380 17.65500 24.94900 2.75600 # H95 + 96 32 2 0.42380 17.86600 24.72600 4.39200 # H96 + 97 33 1 -0.84760 14.78100 10.19800 19.09700 # O97 + 98 33 2 0.42380 13.87800 10.49300 19.47300 # H98 + 99 33 2 0.42380 14.43200 9.89800 18.13600 # H99 + 100 34 1 -0.84760 22.84400 2.27900 23.49900 # O100 + 101 34 2 0.42380 21.82600 2.13500 23.68400 # H101 + 102 34 2 0.42380 23.22400 1.40000 23.16000 # H102 + 103 35 1 -0.84760 21.93300 14.23900 9.87300 # O103 + 104 35 2 0.42380 21.23200 13.49500 9.81800 # H104 + 105 35 2 0.42380 21.51100 15.06800 9.33000 # H105 + 106 36 1 -0.84760 19.42400 30.06700 7.14100 # O106 + 107 36 2 0.42380 18.65200 29.34600 7.16500 # H107 + 108 36 2 0.42380 20.01100 29.93000 7.93500 # H108 + 109 37 1 -0.84760 3.00900 7.29000 19.12900 # O109 + 110 37 2 0.42380 2.34300 6.56000 19.04200 # H110 + 111 37 2 0.42380 2.52200 7.60100 20.03000 # H111 + 112 38 1 -0.84760 14.46300 13.71300 10.47200 # O112 + 113 38 2 0.42380 13.77400 13.63700 9.69500 # H113 + 114 38 2 0.42380 14.93100 14.60600 10.49300 # H114 + 115 39 1 -0.84760 26.02000 3.52800 19.78800 # O115 + 116 39 2 0.42380 25.04700 3.83300 19.83300 # H116 + 117 39 2 0.42380 26.03000 2.63800 20.28600 # H117 + 118 40 1 -0.84760 15.63500 27.14400 26.49400 # O118 + 119 40 2 0.42380 14.59800 27.43000 26.44700 # H119 + 120 40 2 0.42380 15.84700 26.35000 27.11500 # H120 + 121 41 1 -0.84760 18.20200 -0.34100 13.08200 # O121 + 122 41 2 0.42380 17.63600 0.47800 12.83100 # H122 + 123 41 2 0.42380 17.53000 -1.12700 13.03800 # H123 + 124 42 1 -0.84760 5.36400 1.04500 3.37800 # O124 + 125 42 2 0.42380 6.38800 0.72200 3.40900 # H125 + 126 42 2 0.42380 4.90900 0.71200 4.24200 # H126 + 127 43 1 -0.84760 28.56000 17.87800 12.38900 # O127 + 128 43 2 0.42380 27.75900 17.74800 12.93600 # H128 + 129 43 2 0.42380 29.36300 18.37200 12.69000 # H129 + 130 44 1 -0.84760 11.17600 9.31000 19.41400 # O130 + 131 44 2 0.42380 10.42900 8.65200 19.27900 # H131 + 132 44 2 0.42380 11.96800 8.92900 18.93400 # H132 + 133 45 1 -0.84760 23.15200 11.07200 16.86400 # O133 + 134 45 2 0.42380 23.22800 11.88000 16.23700 # H134 + 135 45 2 0.42380 22.39000 10.45900 16.53300 # H135 + 136 46 1 -0.84760 17.75000 13.43200 4.45000 # O136 + 137 46 2 0.42380 18.72000 13.75500 4.33700 # H137 + 138 46 2 0.42380 17.56000 12.78800 5.29500 # H138 + 139 47 1 -0.84760 11.70100 14.33600 17.46700 # O139 + 140 47 2 0.42380 10.83000 14.15500 17.93500 # H140 + 141 47 2 0.42380 11.64900 15.19800 16.91500 # H141 + 142 48 1 -0.84760 23.22600 -0.66600 25.69700 # O142 + 143 48 2 0.42380 23.62500 0.00100 25.06700 # H143 + 144 48 2 0.42380 22.51900 -1.05400 25.16600 # H144 + 145 49 1 -0.84760 16.94400 11.52900 17.25900 # O145 + 146 49 2 0.42380 15.97000 11.88500 17.38400 # H146 + 147 49 2 0.42380 17.65000 12.05900 17.77100 # H147 + 148 50 1 -0.84760 21.12700 26.88300 23.25400 # O148 + 149 50 2 0.42380 21.07100 25.96900 22.88900 # H149 + 150 50 2 0.42380 20.32100 27.34000 22.85300 # H150 + 151 51 1 -0.84760 13.08200 28.59900 9.25700 # O151 + 152 51 2 0.42380 12.99700 27.59400 9.03200 # H152 + 153 51 2 0.42380 13.95400 28.78900 9.61000 # H153 + 154 52 1 -0.84760 18.07800 1.87000 15.56900 # O154 + 155 52 2 0.42380 17.67300 1.18000 14.94100 # H155 + 156 52 2 0.42380 18.32700 2.58700 14.90100 # H156 + 157 53 1 -0.84760 24.21600 23.08900 20.28300 # O157 + 158 53 2 0.42380 23.81800 24.02700 20.26300 # H158 + 159 53 2 0.42380 23.51800 22.38600 20.07300 # H159 + 160 54 1 -0.84760 13.49600 3.82000 4.73600 # O160 + 161 54 2 0.42380 13.46000 4.83000 4.74500 # H161 + 162 54 2 0.42380 13.12400 3.62600 5.72000 # H162 + 163 55 1 -0.84760 9.97500 10.77100 6.90400 # O163 + 164 55 2 0.42380 10.85200 10.71000 6.43600 # H164 + 165 55 2 0.42380 9.43300 10.27900 6.27000 # H165 + 166 56 1 -0.84760 2.65800 15.47300 21.75500 # O166 + 167 56 2 0.42380 2.85400 16.12500 22.44000 # H167 + 168 56 2 0.42380 2.66900 14.51500 22.11500 # H168 + 169 57 1 -0.84760 15.23100 25.00200 15.10200 # O169 + 170 57 2 0.42380 14.21300 25.02400 15.21400 # H170 + 171 57 2 0.42380 15.55100 25.61300 15.85500 # H171 + 172 58 1 -0.84760 24.76200 12.98300 29.24400 # O172 + 173 58 2 0.42380 24.23400 13.72400 29.65700 # H173 + 174 58 2 0.42380 24.20700 12.40600 28.57500 # H174 + 175 59 1 -0.84760 16.70100 23.48200 12.88000 # O175 + 176 59 2 0.42380 16.06200 24.22400 13.24000 # H176 + 177 59 2 0.42380 17.48400 23.50400 13.57700 # H177 + 178 60 1 -0.84760 5.03400 14.97500 8.22300 # O178 + 179 60 2 0.42380 4.66600 15.74600 7.70100 # H179 + 180 60 2 0.42380 5.36300 15.29600 9.11700 # H180 + 181 61 1 -0.84760 1.41800 0.11800 13.87300 # O181 + 182 61 2 0.42380 1.81800 -0.01400 14.78800 # H182 + 183 61 2 0.42380 0.38900 -0.01500 13.84100 # H183 + 184 62 1 -0.84760 29.01700 8.90400 24.43500 # O184 + 185 62 2 0.42380 28.39400 9.21500 23.74100 # H185 + 186 62 2 0.42380 29.68600 8.45500 23.89000 # H186 + 187 63 1 -0.84760 2.46500 19.03100 23.65900 # O187 + 188 63 2 0.42380 2.12900 18.43200 24.46500 # H188 + 189 63 2 0.42380 2.69700 18.32200 22.96300 # H189 + 190 64 1 -0.84760 19.67500 19.94000 27.72700 # O190 + 191 64 2 0.42380 20.13100 20.57000 27.09800 # H191 + 192 64 2 0.42380 19.18000 20.42400 28.45600 # H192 + 193 65 1 -0.84760 10.07000 23.67200 11.11200 # O193 + 194 65 2 0.42380 10.51900 23.08700 10.45100 # H194 + 195 65 2 0.42380 9.92900 24.48200 10.59100 # H195 + 196 66 1 -0.84760 13.25600 28.34400 25.62000 # O196 + 197 66 2 0.42380 12.63100 28.05800 24.83700 # H197 + 198 66 2 0.42380 13.03800 28.09500 26.62000 # H198 + 199 67 1 -0.84760 12.37800 10.79300 10.02000 # O199 + 200 67 2 0.42380 13.11900 11.13600 9.53100 # H200 + 201 67 2 0.42380 12.39300 9.81500 9.94000 # H201 + 202 68 1 -0.84760 22.75300 14.39900 7.19200 # O202 + 203 68 2 0.42380 21.78500 14.25000 6.98600 # H203 + 204 68 2 0.42380 22.98300 13.64100 7.76400 # H204 + 205 69 1 -0.84760 21.34100 2.49900 2.14600 # O205 + 206 69 2 0.42380 20.61300 2.89500 2.74300 # H206 + 207 69 2 0.42380 22.06500 3.22600 1.83100 # H207 + 208 70 1 -0.84760 11.64800 20.29400 27.70500 # O208 + 209 70 2 0.42380 11.88800 20.72800 28.56500 # H209 + 210 70 2 0.42380 11.93400 19.29500 27.96600 # H210 + 211 71 1 -0.84760 8.01800 25.70500 -0.48800 # O211 + 212 71 2 0.42380 7.69400 25.20200 -1.34500 # H212 + 213 71 2 0.42380 9.00600 25.68300 -0.45200 # H213 + 214 72 1 -0.84760 7.55000 2.04700 1.09200 # O214 + 215 72 2 0.42380 6.78400 2.29700 1.61100 # H215 + 216 72 2 0.42380 7.30700 2.15000 0.14800 # H216 + 217 73 1 -0.84760 27.52800 17.17200 8.33700 # O217 + 218 73 2 0.42380 27.39900 16.58100 7.46000 # H218 + 219 73 2 0.42380 28.56000 16.85700 8.49500 # H219 + 220 74 1 -0.84760 25.28900 27.23700 6.77400 # O220 + 221 74 2 0.42380 24.50500 27.84000 6.69400 # H221 + 222 74 2 0.42380 25.38500 26.87200 7.72400 # H222 + 223 75 1 -0.84760 26.37200 0.72700 -0.31700 # O223 + 224 75 2 0.42380 27.34600 0.85700 -0.12100 # H224 + 225 75 2 0.42380 26.01600 1.55700 -0.75100 # H225 + 226 76 1 -0.84760 26.16200 3.51400 24.32700 # O226 + 227 76 2 0.42380 27.13500 3.66200 24.08000 # H227 + 228 76 2 0.42380 25.54600 3.30400 23.57500 # H228 + 229 77 1 -0.84760 22.84800 27.59600 29.22800 # O229 + 230 77 2 0.42380 22.08000 26.90900 29.06500 # H230 + 231 77 2 0.42380 23.41000 26.96700 29.79900 # H231 + 232 78 1 -0.84760 26.87700 3.82500 29.76200 # O232 + 233 78 2 0.42380 27.54400 3.19700 30.19100 # H233 + 234 78 2 0.42380 26.75100 3.68200 28.79700 # H234 + 235 79 1 -0.84760 13.12900 12.86500 29.25300 # O235 + 236 79 2 0.42380 12.43400 13.14800 28.59400 # H236 + 237 79 2 0.42380 13.71300 13.67800 29.38000 # H237 + 238 80 1 -0.84760 17.81000 10.12300 7.12400 # O238 + 239 80 2 0.42380 17.14200 9.62900 6.54700 # H239 + 240 80 2 0.42380 18.64100 9.88200 6.63300 # H240 + 241 81 1 -0.84760 9.11100 14.30700 26.16000 # O241 + 242 81 2 0.42380 9.94000 14.12900 26.74400 # H242 + 243 81 2 0.42380 9.26700 13.63600 25.36000 # H243 + 244 82 1 -0.84760 13.93000 18.44400 22.37300 # O244 + 245 82 2 0.42380 14.20900 18.54400 23.29400 # H245 + 246 82 2 0.42380 13.59300 19.26100 21.97000 # H246 + 247 83 1 -0.84760 0.98800 6.29300 27.55700 # O247 + 248 83 2 0.42380 0.66100 5.39100 27.24600 # H248 + 249 83 2 0.42380 1.66000 6.39900 26.78000 # H249 + 250 84 1 -0.84760 16.84600 29.24900 24.51000 # O250 + 251 84 2 0.42380 16.15500 28.61600 24.90700 # H251 + 252 84 2 0.42380 16.38300 29.46200 23.67000 # H252 + 253 85 1 -0.84760 6.35100 17.25400 0.83800 # O253 + 254 85 2 0.42380 6.87700 16.45400 0.54800 # H254 + 255 85 2 0.42380 5.40800 16.85300 0.93700 # H255 + 256 86 1 -0.84760 14.99500 7.90900 26.86300 # O256 + 257 86 2 0.42380 14.70900 8.05000 27.84900 # H257 + 258 86 2 0.42380 15.49800 7.06200 26.68800 # H258 + 259 87 1 -0.84760 6.14100 28.63000 15.75200 # O259 + 260 87 2 0.42380 6.30700 28.03400 16.59200 # H260 + 261 87 2 0.42380 6.77000 29.40400 15.69900 # H261 + 262 88 1 -0.84760 18.65800 14.29600 15.00200 # O262 + 263 88 2 0.42380 19.31800 13.86500 14.37000 # H263 + 264 88 2 0.42380 19.01100 15.24500 15.11500 # H264 + 265 89 1 -0.84760 2.33700 9.03400 14.49900 # O265 + 266 89 2 0.42380 2.08400 8.54100 13.66900 # H266 + 267 89 2 0.42380 2.36800 8.41700 15.26300 # H267 + 268 90 1 -0.84760 25.94900 19.31100 7.58500 # O268 + 269 90 2 0.42380 25.95900 19.30900 8.56800 # H269 + 270 90 2 0.42380 26.66100 18.63500 7.29300 # H270 + 271 91 1 -0.84760 26.62900 23.49600 12.15600 # O271 + 272 91 2 0.42380 26.96300 22.56800 12.24600 # H272 + 273 91 2 0.42380 27.03600 24.04000 12.88200 # H273 + 274 92 1 -0.84760 11.48400 2.32400 12.59700 # O274 + 275 92 2 0.42380 11.49400 2.62300 11.62500 # H275 + 276 92 2 0.42380 10.74900 1.62200 12.64000 # H276 + 277 93 1 -0.84760 -0.51800 22.20500 8.88100 # O277 + 278 93 2 0.42380 0.24900 22.55800 8.29500 # H278 + 279 93 2 0.42380 -0.27400 22.11400 9.87800 # H279 + 280 94 1 -0.84760 9.41700 -0.60000 -0.33000 # O280 + 281 94 2 0.42380 10.01100 0.03500 0.20200 # H281 + 282 94 2 0.42380 9.97700 -0.71600 -1.18400 # H282 + 283 95 1 -0.84760 8.06700 23.08800 12.87300 # O283 + 284 95 2 0.42380 8.84700 23.20800 12.17200 # H284 + 285 95 2 0.42380 7.89200 23.83600 13.54200 # H285 + 286 96 1 -0.84760 19.90600 3.96900 6.75100 # O286 + 287 96 2 0.42380 18.90100 3.94900 6.74700 # H287 + 288 96 2 0.42380 20.12800 4.43200 5.89700 # H288 + 289 97 1 -0.84760 3.70900 13.47300 12.79500 # O289 + 290 97 2 0.42380 3.70700 14.47600 12.92800 # H290 + 291 97 2 0.42380 3.13100 13.06300 13.52000 # H291 + 292 98 1 -0.84760 8.17700 5.56700 22.63100 # O292 + 293 98 2 0.42380 8.71100 5.65200 21.78000 # H293 + 294 98 2 0.42380 8.01600 4.52300 22.82400 # H294 + 295 99 1 -0.84760 7.65500 25.50400 20.30100 # O295 + 296 99 2 0.42380 7.86200 24.54100 20.00200 # H296 + 297 99 2 0.42380 6.97300 25.75100 19.67200 # H297 + 298 100 1 -0.84760 6.31400 24.43900 23.75900 # O298 + 299 100 2 0.42380 7.09900 23.87900 24.14400 # H299 + 300 100 2 0.42380 5.98400 23.90400 22.85200 # H300 + 301 101 1 -0.84760 8.63500 28.19600 26.74700 # O301 + 302 101 2 0.42380 7.96500 28.81900 27.07100 # H302 + 303 101 2 0.42380 8.75300 27.62000 27.55300 # H303 + 304 102 1 -0.84760 19.14700 8.19000 5.28700 # O304 + 305 102 2 0.42380 18.85200 7.35700 4.87600 # H305 + 306 102 2 0.42380 19.18000 8.94500 4.66300 # H306 + 307 103 1 -0.84760 0.72400 17.61700 5.56500 # O307 + 308 103 2 0.42380 -0.26000 17.53400 5.32500 # H308 + 309 103 2 0.42380 1.10200 16.67300 5.43600 # H309 + 310 104 1 -0.84760 26.48800 8.52500 17.62200 # O310 + 311 104 2 0.42380 27.25900 8.55600 16.94700 # H311 + 312 104 2 0.42380 25.98500 9.40700 17.53100 # H312 + 313 105 1 -0.84760 26.37000 26.56500 22.42700 # O313 + 314 105 2 0.42380 26.68000 26.97900 23.27200 # H314 + 315 105 2 0.42380 26.30300 25.54500 22.60600 # H315 + 316 106 1 -0.84760 6.20600 2.71900 27.71200 # O316 + 317 106 2 0.42380 6.54100 1.75300 27.92300 # H317 + 318 106 2 0.42380 6.84600 3.50400 27.85600 # H318 + 319 107 1 -0.84760 21.33300 8.71000 15.84400 # O319 + 320 107 2 0.42380 20.96500 8.84900 16.82000 # H320 + 321 107 2 0.42380 20.61300 8.51500 15.16100 # H321 + 322 108 1 -0.84760 23.04900 8.30800 25.42000 # O322 + 323 108 2 0.42380 23.30100 8.29700 24.44100 # H323 + 324 108 2 0.42380 22.55500 7.46700 25.63500 # H324 + 325 109 1 -0.84760 28.13700 21.97400 25.15200 # O325 + 326 109 2 0.42380 28.78100 22.74100 25.08500 # H326 + 327 109 2 0.42380 28.61900 21.10300 25.05900 # H327 + 328 110 1 -0.84760 20.07800 11.96900 9.22700 # O328 + 329 110 2 0.42380 20.64100 11.21200 9.59300 # H329 + 330 110 2 0.42380 19.66900 11.65800 8.45100 # H330 + 331 111 1 -0.84760 3.18100 5.04200 11.07600 # O331 + 332 111 2 0.42380 3.60900 4.28400 11.50800 # H332 + 333 111 2 0.42380 2.80100 4.47300 10.35300 # H333 + 334 112 1 -0.84760 16.12500 13.48300 14.11400 # O334 + 335 112 2 0.42380 16.64900 14.27700 13.69200 # H335 + 336 112 2 0.42380 16.88300 13.06900 14.61500 # H336 + 337 113 1 -0.84760 7.02000 26.55300 3.72800 # O337 + 338 113 2 0.42380 6.55400 27.16200 4.38600 # H338 + 339 113 2 0.42380 6.75100 25.66300 4.02100 # H339 + 340 114 1 -0.84760 29.22600 18.67700 20.15300 # O340 + 341 114 2 0.42380 29.49900 19.55900 19.67000 # H341 + 342 114 2 0.42380 28.21200 18.73200 20.32800 # H342 + 343 115 1 -0.84760 12.55200 21.55000 5.16200 # O343 + 344 115 2 0.42380 12.98500 21.34800 6.11700 # H344 + 345 115 2 0.42380 11.61400 21.12600 5.16400 # H345 + 346 116 1 -0.84760 8.63800 -0.13900 14.55100 # O346 + 347 116 2 0.42380 9.31700 -0.85400 14.91100 # H347 + 348 116 2 0.42380 8.44100 0.61400 15.22200 # H348 + 349 117 1 -0.84760 9.80400 16.72700 17.47600 # O349 + 350 117 2 0.42380 9.76900 15.83000 17.87100 # H350 + 351 117 2 0.42380 8.86600 17.01200 17.34500 # H351 + 352 118 1 -0.84760 24.87300 17.76500 1.87500 # O352 + 353 118 2 0.42380 25.13400 17.11300 2.61000 # H353 + 354 118 2 0.42380 25.10600 18.69800 2.25800 # H354 + 355 119 1 -0.84760 4.18000 0.08600 5.94900 # O355 + 356 119 2 0.42380 3.29100 0.24300 5.70200 # H356 + 357 119 2 0.42380 3.96600 -0.00400 6.91500 # H357 + 358 120 1 -0.84760 1.99900 2.18900 3.47900 # O358 + 359 120 2 0.42380 1.53600 1.62500 4.19900 # H359 + 360 120 2 0.42380 2.34400 1.44200 2.87900 # H360 + 361 121 1 -0.84760 -0.82900 21.94500 2.26100 # O361 + 362 121 2 0.42380 -1.18100 22.83300 2.44400 # H362 + 363 121 2 0.42380 0.13700 22.20000 2.12600 # H363 + 364 122 1 -0.84760 4.26200 17.28500 15.28600 # O364 + 365 122 2 0.42380 3.38100 17.59300 14.78700 # H365 + 366 122 2 0.42380 4.52500 18.08500 15.79900 # H366 + 367 123 1 -0.84760 0.45100 7.25700 2.06100 # O367 + 368 123 2 0.42380 -0.59500 7.26500 2.17100 # H368 + 369 123 2 0.42380 0.84600 6.33100 2.34900 # H369 + 370 124 1 -0.84760 8.49200 9.41900 4.76400 # O370 + 371 124 2 0.42380 7.94000 10.31500 4.61500 # H371 + 372 124 2 0.42380 8.45800 9.16200 3.75100 # H372 + 373 125 1 -0.84760 11.76800 10.07000 21.96000 # O373 + 374 125 2 0.42380 11.79800 10.94000 22.43500 # H374 + 375 125 2 0.42380 11.34400 10.44800 21.11100 # H375 + 376 126 1 -0.84760 17.93100 4.97400 5.34200 # O376 + 377 126 2 0.42380 18.04500 5.26500 4.42800 # H377 + 378 126 2 0.42380 17.12300 4.42000 5.46300 # H378 + 379 127 1 -0.84760 13.94600 21.75000 29.55100 # O379 + 380 127 2 0.42380 14.62600 21.14800 29.12000 # H380 + 381 127 2 0.42380 14.49600 22.33000 30.24200 # H381 + 382 128 1 -0.84760 29.95900 11.24400 15.21000 # O382 + 383 128 2 0.42380 30.53100 10.86500 15.96200 # H383 + 384 128 2 0.42380 29.23500 11.90500 15.49100 # H384 + 385 129 1 -0.84760 28.73000 25.04000 8.86300 # O385 + 386 129 2 0.42380 28.78500 26.00000 8.63100 # H386 + 387 129 2 0.42380 27.89900 24.81400 9.29500 # H387 + 388 130 1 -0.84760 3.12200 2.48500 12.69900 # O388 + 389 130 2 0.42380 2.57300 2.16500 11.87300 # H389 + 390 130 2 0.42380 2.55100 2.74700 13.53700 # H390 + 391 131 1 -0.84760 12.19900 20.81200 19.63000 # O391 + 392 131 2 0.42380 12.29500 21.40500 18.85100 # H392 + 393 131 2 0.42380 12.18600 19.85400 19.25400 # H393 + 394 132 1 -0.84760 4.27600 17.63700 29.06200 # O394 + 395 132 2 0.42380 4.43200 18.55600 28.70900 # H395 + 396 132 2 0.42380 3.92800 17.79500 30.01900 # H396 + 397 133 1 -0.84760 26.46500 15.91900 13.35100 # O397 + 398 133 2 0.42380 27.22300 15.38700 12.91400 # H398 + 399 133 2 0.42380 26.22500 15.35000 14.23300 # H399 + 400 134 1 -0.84760 1.06200 24.79400 6.30800 # O400 + 401 134 2 0.42380 0.82600 24.56300 5.37600 # H401 + 402 134 2 0.42380 0.19000 24.65200 6.67800 # H402 + 403 135 1 -0.84760 11.84500 4.80100 11.12900 # O403 + 404 135 2 0.42380 10.98000 4.34500 10.76500 # H404 + 405 135 2 0.42380 11.92900 5.63200 10.54100 # H405 + 406 136 1 -0.84760 6.61800 22.08500 7.40900 # O406 + 407 136 2 0.42380 6.09300 22.97200 7.17300 # H407 + 408 136 2 0.42380 6.00700 21.57900 6.77300 # H408 + 409 137 1 -0.84760 16.37500 17.74800 14.02800 # O409 + 410 137 2 0.42380 16.44400 18.21800 13.07300 # H410 + 411 137 2 0.42380 15.38000 17.35200 14.09800 # H411 + 412 138 1 -0.84760 14.02800 0.14900 8.99200 # O412 + 413 138 2 0.42380 14.01000 0.15700 10.00200 # H413 + 414 138 2 0.42380 13.33900 0.85800 8.75100 # H414 + 415 139 1 -0.84760 19.23800 27.39900 14.06700 # O415 + 416 139 2 0.42380 20.23700 27.14300 14.17200 # H416 + 417 139 2 0.42380 19.00400 28.32900 13.75900 # H417 + 418 140 1 -0.84760 12.14500 10.56400 1.61100 # O418 + 419 140 2 0.42380 11.37500 10.03100 1.35600 # H419 + 420 140 2 0.42380 12.73500 10.54900 0.79300 # H420 + 421 141 1 -0.84760 6.73400 2.81800 6.80400 # O421 + 422 141 2 0.42380 6.04500 2.72400 6.06900 # H422 + 423 141 2 0.42380 7.65700 3.04600 6.47000 # H423 + 424 142 1 -0.84760 22.08100 23.34800 11.46100 # O424 + 425 142 2 0.42380 21.44900 22.98900 10.74200 # H425 + 426 142 2 0.42380 22.07100 24.29500 11.75100 # H426 + 427 143 1 -0.84760 -0.99100 19.78800 11.83600 # O427 + 428 143 2 0.42380 -0.66600 18.93700 11.38700 # H428 + 429 143 2 0.42380 -0.64100 20.63300 11.27700 # H429 + 430 144 1 -0.84760 27.38400 19.96600 29.05800 # O430 + 431 144 2 0.42380 26.75100 19.42900 29.70600 # H431 + 432 144 2 0.42380 26.96000 19.77900 28.17800 # H432 + 433 145 1 -0.84760 25.28400 23.63700 29.75800 # O433 + 434 145 2 0.42380 24.96000 22.87800 30.33000 # H434 + 435 145 2 0.42380 24.64700 24.39500 29.67000 # H435 + 436 146 1 -0.84760 5.18400 13.82300 3.14900 # O436 + 437 146 2 0.42380 5.79400 14.03200 3.89700 # H437 + 438 146 2 0.42380 4.24500 13.85600 3.56600 # H438 + 439 147 1 -0.84760 12.96500 23.45100 0.42800 # O439 + 440 147 2 0.42380 13.25300 23.68300 1.36400 # H440 + 441 147 2 0.42380 12.98600 22.44300 0.18800 # H441 + 442 148 1 -0.84760 3.53300 9.15500 9.68400 # O442 + 443 148 2 0.42380 3.01800 9.94300 9.63500 # H443 + 444 148 2 0.42380 4.29800 9.31000 10.26700 # H444 + 445 149 1 -0.84760 28.25100 24.91700 24.44700 # O445 + 446 149 2 0.42380 27.37900 24.50200 24.43100 # H446 + 447 149 2 0.42380 28.25600 25.80300 23.96900 # H447 + 448 150 1 -0.84760 10.72700 2.36700 0.31000 # O448 + 449 150 2 0.42380 11.29000 2.93300 0.86400 # H449 + 450 150 2 0.42380 10.60300 1.60100 0.94600 # H450 + 451 151 1 -0.84760 28.15000 24.26400 1.63500 # O451 + 452 151 2 0.42380 28.58300 23.65800 0.88000 # H452 + 453 151 2 0.42380 28.49800 24.27500 2.57800 # H453 + 454 152 1 -0.84760 0.25300 15.93600 20.26800 # O454 + 455 152 2 0.42380 0.28800 16.26900 19.32800 # H455 + 456 152 2 0.42380 0.25400 14.92700 20.17800 # H456 + 457 153 1 -0.84760 24.94900 10.19400 19.81100 # O457 + 458 153 2 0.42380 25.08300 11.14900 19.29000 # H458 + 459 153 2 0.42380 25.92900 9.72800 19.87000 # H459 + 460 154 1 -0.84760 13.75400 28.21500 16.12700 # O460 + 461 154 2 0.42380 14.06700 28.71900 16.93600 # H461 + 462 154 2 0.42380 14.51200 28.22500 15.41900 # H462 + 463 155 1 -0.84760 7.07800 24.11600 18.01800 # O463 + 464 155 2 0.42380 7.09000 23.80600 17.08400 # H464 + 465 155 2 0.42380 6.13600 23.82500 18.26600 # H465 + 466 156 1 -0.84760 27.85600 19.17100 5.01000 # O466 + 467 156 2 0.42380 27.32200 19.89900 4.55900 # H467 + 468 156 2 0.42380 28.38500 19.53800 5.78900 # H468 + 469 157 1 -0.84760 20.62000 22.45300 29.96600 # O469 + 470 157 2 0.42380 20.91100 22.66600 30.86200 # H470 + 471 157 2 0.42380 20.42400 21.47400 30.08200 # H471 + 472 158 1 -0.84760 21.08700 4.56800 21.66900 # O472 + 473 158 2 0.42380 20.58700 4.15300 20.84400 # H473 + 474 158 2 0.42380 21.88400 4.06300 22.08300 # H474 + 475 159 1 -0.84760 15.06800 27.00000 8.00000 # O475 + 476 159 2 0.42380 16.03500 26.91000 8.40000 # H476 + 477 159 2 0.42380 15.16800 27.69600 7.21300 # H477 + 478 160 1 -0.84760 14.23200 10.03000 -0.52200 # O478 + 479 160 2 0.42380 13.77600 10.13200 -1.47600 # H479 + 480 160 2 0.42380 14.84100 9.20900 -0.57500 # H480 + 481 161 1 -0.84760 12.95200 7.21000 1.31400 # O481 + 482 161 2 0.42380 12.27200 7.81500 0.88100 # H482 + 483 161 2 0.42380 13.40600 7.71600 2.08100 # H483 + 484 162 1 -0.84760 22.41200 13.99100 4.68900 # O484 + 485 162 2 0.42380 21.52000 14.48700 4.62100 # H485 + 486 162 2 0.42380 22.76900 14.50200 5.49300 # H486 + 487 163 1 -0.84760 20.07900 8.68600 -0.60200 # O487 + 488 163 2 0.42380 19.81200 9.66100 -0.32600 # H488 + 489 163 2 0.42380 21.07400 8.50100 -0.62000 # H489 + 490 164 1 -0.84760 19.40500 3.95400 19.50300 # O490 + 491 164 2 0.42380 19.26400 4.92100 19.20300 # H491 + 492 164 2 0.42380 20.12100 3.71500 18.83700 # H492 + 493 165 1 -0.84760 22.82000 22.39200 5.52600 # O493 + 494 165 2 0.42380 22.93100 22.21200 4.54800 # H494 + 495 165 2 0.42380 21.83200 22.52500 5.60500 # H495 + 496 166 1 -0.84760 18.20800 2.98900 13.31600 # O496 + 497 166 2 0.42380 18.46600 3.96300 13.54700 # H497 + 498 166 2 0.42380 19.10000 2.48200 12.98400 # H498 + 499 167 1 -0.84760 12.98300 16.84500 17.12000 # O499 + 500 167 2 0.42380 13.53200 16.05800 17.01200 # H500 + 501 167 2 0.42380 12.94100 16.80900 18.15700 # H501 + 502 168 1 -0.84760 28.53200 11.25600 19.74200 # O502 + 503 168 2 0.42380 27.95500 11.67300 20.42700 # H503 + 504 168 2 0.42380 29.21600 11.99200 19.69500 # H504 + 505 169 1 -0.84760 8.23900 7.27400 24.66700 # O505 + 506 169 2 0.42380 8.18800 6.37900 24.20300 # H506 + 507 169 2 0.42380 7.39500 7.37600 25.12300 # H507 + 508 170 1 -0.84760 12.41600 1.34000 16.33800 # O508 + 509 170 2 0.42380 12.98100 1.63300 15.55000 # H509 + 510 170 2 0.42380 11.69600 0.62700 16.12300 # H510 + 511 171 1 -0.84760 14.44100 23.55200 5.37700 # O511 + 512 171 2 0.42380 13.91700 22.64700 5.08900 # H512 + 513 171 2 0.42380 13.90100 24.38200 4.97100 # H513 + 514 172 1 -0.84760 12.34700 8.67200 4.62100 # O514 + 515 172 2 0.42380 11.63100 8.10600 4.17100 # H515 + 516 172 2 0.42380 12.19400 9.60700 4.21400 # H516 + 517 173 1 -0.84760 21.73500 15.69400 14.61100 # O517 + 518 173 2 0.42380 21.52000 14.78400 14.25600 # H518 + 519 173 2 0.42380 20.84300 16.25900 14.41100 # H519 + 520 174 1 -0.84760 26.28500 15.55500 5.80200 # O520 + 521 174 2 0.42380 26.92100 14.91600 6.29300 # H521 + 522 174 2 0.42380 25.34200 15.42500 6.13300 # H522 + 523 175 1 -0.84760 0.67500 13.59000 5.58300 # O523 + 524 175 2 0.42380 0.91700 14.27500 6.28100 # H524 + 525 175 2 0.42380 1.48100 12.98000 5.49700 # H525 + 526 176 1 -0.84760 20.33500 13.51000 22.74200 # O526 + 527 176 2 0.42380 19.46500 14.01700 22.72500 # H527 + 528 176 2 0.42380 20.47400 12.96200 23.58900 # H528 + 529 177 1 -0.84760 2.31300 28.51700 19.81500 # O529 + 530 177 2 0.42380 2.01300 28.77000 20.71500 # H530 + 531 177 2 0.42380 1.41400 28.34100 19.44700 # H531 + 532 178 1 -0.84760 17.72900 10.27700 29.56200 # O532 + 533 178 2 0.42380 17.02900 10.58200 28.90200 # H533 + 534 178 2 0.42380 18.13500 11.06100 30.09800 # H534 + 535 179 1 -0.84760 20.90800 0.61300 24.55000 # O535 + 536 179 2 0.42380 20.06900 0.85600 24.97000 # H536 + 537 179 2 0.42380 21.51200 0.43400 25.38100 # H537 + 538 180 1 -0.84760 14.32000 12.90500 22.84800 # O538 + 539 180 2 0.42380 15.00600 12.09300 22.88700 # H539 + 540 180 2 0.42380 14.64800 13.61500 22.18900 # H540 + 541 181 1 -0.84760 17.51700 13.05600 20.10500 # O541 + 542 181 2 0.42380 17.37800 13.44500 21.06400 # H542 + 543 181 2 0.42380 17.77500 12.04900 20.18600 # H543 + 544 182 1 -0.84760 3.57500 24.92100 2.24600 # O544 + 545 182 2 0.42380 3.89100 23.94600 2.43100 # H545 + 546 182 2 0.42380 3.28600 25.02900 3.18900 # H546 + 547 183 1 -0.84760 0.04900 17.15900 25.41000 # O547 + 548 183 2 0.42380 -0.72300 17.23100 24.64300 # H548 + 549 183 2 0.42380 -0.10900 17.88300 26.14300 # H549 + 550 184 1 -0.84760 8.81400 28.47200 19.58400 # O550 + 551 184 2 0.42380 8.22100 28.47700 20.40300 # H551 + 552 184 2 0.42380 8.64600 29.21600 18.92700 # H552 + 553 185 1 -0.84760 26.32400 22.12200 20.94200 # O553 + 554 185 2 0.42380 25.96700 21.18200 20.85800 # H554 + 555 185 2 0.42380 25.46800 22.66900 20.99100 # H555 + 556 186 1 -0.84760 29.84500 6.84900 20.25200 # O556 + 557 186 2 0.42380 29.85200 7.58200 20.95000 # H557 + 558 186 2 0.42380 29.05600 6.26000 20.42900 # H558 + 559 187 1 -0.84760 15.72100 10.32200 9.03100 # O559 + 560 187 2 0.42380 15.43600 9.57500 9.60800 # H560 + 561 187 2 0.42380 16.48100 9.96400 8.45500 # H561 + 562 188 1 -0.84760 16.02400 27.53700 5.47600 # O562 + 563 188 2 0.42380 15.89400 28.57400 5.36000 # H563 + 564 188 2 0.42380 17.09100 27.44100 5.69100 # H564 + 565 189 1 -0.84760 27.45800 12.03000 15.51400 # O565 + 566 189 2 0.42380 27.26400 12.99000 15.88700 # H566 + 567 189 2 0.42380 26.53200 11.59100 15.36700 # H567 + 568 190 1 -0.84760 1.37300 -0.01600 10.70200 # O568 + 569 190 2 0.42380 0.57500 0.20500 11.24100 # H569 + 570 190 2 0.42380 2.08300 -0.23200 11.40500 # H570 + 571 191 1 -0.84760 5.14400 4.21600 2.65800 # O571 + 572 191 2 0.42380 5.90100 4.44800 3.27700 # H572 + 573 191 2 0.42380 4.76000 3.40200 3.10100 # H573 + 574 192 1 -0.84760 13.62400 15.89200 13.41800 # O574 + 575 192 2 0.42380 13.21500 14.97700 13.20500 # H575 + 576 192 2 0.42380 14.14000 15.69800 14.27200 # H576 + 577 193 1 -0.84760 18.02700 18.45900 22.76700 # O577 + 578 193 2 0.42380 17.89700 18.24600 21.77000 # H578 + 579 193 2 0.42380 17.55900 17.74400 23.29200 # H579 + 580 194 1 -0.84760 14.03500 6.72100 3.82200 # O580 + 581 194 2 0.42380 13.07200 6.52400 4.10400 # H581 + 582 194 2 0.42380 14.22500 7.76000 3.75200 # H582 + 583 195 1 -0.84760 2.70000 26.70500 7.58000 # O583 + 584 195 2 0.42380 1.95400 26.02000 7.52700 # H584 + 585 195 2 0.42380 2.31900 27.44700 6.99500 # H585 + 586 196 1 -0.84760 17.29000 2.40200 1.41600 # O586 + 587 196 2 0.42380 16.56800 1.69800 1.37200 # H587 + 588 196 2 0.42380 16.67500 3.13600 1.64500 # H588 + 589 197 1 -0.84760 7.17700 20.82500 4.18200 # O589 + 590 197 2 0.42380 6.56700 20.63700 3.36400 # H590 + 591 197 2 0.42380 6.70600 20.48200 5.01000 # H591 + 592 198 1 -0.84760 4.18400 1.70500 18.56600 # O592 + 593 198 2 0.42380 3.78400 2.57600 18.83800 # H593 + 594 198 2 0.42380 4.59200 1.51500 19.45500 # H594 + 595 199 1 -0.84760 18.38500 22.81800 15.15900 # O595 + 596 199 2 0.42380 19.16100 22.19800 14.80500 # H596 + 597 199 2 0.42380 18.92800 23.67600 15.39900 # H597 + 598 200 1 -0.84760 15.22900 1.69200 22.93500 # O598 + 599 200 2 0.42380 16.02600 1.07100 22.84900 # H599 + 600 200 2 0.42380 15.04700 2.20500 22.07000 # H600 + 601 201 1 -0.84760 9.24200 2.19500 20.13300 # O601 + 602 201 2 0.42380 9.04300 3.12300 19.68400 # H602 + 603 201 2 0.42380 9.18200 2.31400 21.15400 # H603 + 604 202 1 -0.84760 21.21100 0.75700 16.20800 # O604 + 605 202 2 0.42380 20.90300 1.03400 15.29800 # H605 + 606 202 2 0.42380 21.47400 1.70800 16.57100 # H606 + 607 203 1 -0.84760 25.26300 28.96100 3.71900 # O607 + 608 203 2 0.42380 25.43100 28.36300 2.94900 # H608 + 609 203 2 0.42380 25.45900 28.49800 4.62100 # H609 + 610 204 1 -0.84760 15.04500 19.70400 3.35100 # O610 + 611 204 2 0.42380 14.63900 18.78900 3.54500 # H611 + 612 204 2 0.42380 14.46700 20.51800 3.50700 # H612 + 613 205 1 -0.84760 13.49100 8.86700 17.02500 # O613 + 614 205 2 0.42380 13.34500 7.90100 17.19000 # H614 + 615 205 2 0.42380 12.54900 8.93000 16.57100 # H615 + 616 206 1 -0.84760 18.49100 8.02900 13.87300 # O616 + 617 206 2 0.42380 17.91200 8.63900 13.22400 # H617 + 618 206 2 0.42380 18.49600 7.14700 13.40200 # H618 + 619 207 1 -0.84760 18.45500 14.51300 0.43900 # O619 + 620 207 2 0.42380 19.26700 15.00700 0.61200 # H620 + 621 207 2 0.42380 18.25500 13.99200 1.24800 # H621 + 622 208 1 -0.84760 26.66300 14.98700 10.26100 # O622 + 623 208 2 0.42380 27.33900 14.54400 9.72300 # H623 + 624 208 2 0.42380 27.08300 15.84000 10.58400 # H624 + 625 209 1 -0.84760 0.79200 15.54100 14.80600 # O625 + 626 209 2 0.42380 0.60500 16.35400 15.34800 # H626 + 627 209 2 0.42380 1.59700 14.98900 14.96500 # H627 + 628 210 1 -0.84760 1.24800 0.86300 19.58500 # O628 + 629 210 2 0.42380 1.74900 0.15400 19.04400 # H629 + 630 210 2 0.42380 2.03000 1.40800 19.93700 # H630 + 631 211 1 -0.84760 17.41700 16.44900 16.91800 # O631 + 632 211 2 0.42380 16.58900 16.94000 17.26700 # H632 + 633 211 2 0.42380 17.15400 15.56300 16.52200 # H633 + 634 212 1 -0.84760 12.61100 -0.74700 0.78800 # O634 + 635 212 2 0.42380 12.83900 -1.64100 0.34800 # H635 + 636 212 2 0.42380 12.99300 -0.02800 0.20700 # H636 + 637 213 1 -0.84760 8.58700 15.73300 6.99100 # O637 + 638 213 2 0.42380 8.15000 15.39900 7.84600 # H638 + 639 213 2 0.42380 7.96000 16.26500 6.44500 # H639 + 640 214 1 -0.84760 0.10100 8.84700 9.14300 # O640 + 641 214 2 0.42380 -0.12000 9.30800 8.23200 # H641 + 642 214 2 0.42380 0.69600 8.07800 9.00700 # H642 + 643 215 1 -0.84760 7.83200 19.40900 21.52800 # O643 + 644 215 2 0.42380 8.82700 19.74400 21.54000 # H644 + 645 215 2 0.42380 7.43400 19.98000 22.32400 # H645 + 646 216 1 -0.84760 24.88300 29.08000 22.32600 # O646 + 647 216 2 0.42380 24.29100 28.30800 22.06700 # H647 + 648 216 2 0.42380 25.66200 28.58900 22.73400 # H648 + 649 217 1 -0.84760 24.14600 8.41900 28.35000 # O649 + 650 217 2 0.42380 23.90300 8.83400 29.30300 # H650 + 651 217 2 0.42380 23.28300 8.15100 27.78300 # H651 + 652 218 1 -0.84760 2.71000 17.46700 19.40600 # O652 + 653 218 2 0.42380 1.81500 17.24400 19.87200 # H653 + 654 218 2 0.42380 3.27000 16.66600 19.10500 # H654 + 655 219 1 -0.84760 12.08300 1.09900 6.91900 # O655 + 656 219 2 0.42380 12.36500 1.00800 5.93100 # H656 + 657 219 2 0.42380 11.27700 0.50000 6.95900 # H657 + 658 220 1 -0.84760 28.61200 16.27300 0.63700 # O658 + 659 220 2 0.42380 28.64200 16.41000 -0.42900 # H659 + 660 220 2 0.42380 27.66700 16.38600 0.82000 # H660 + 661 221 1 -0.84760 17.84500 10.35800 3.96000 # O661 + 662 221 2 0.42380 18.37600 9.84700 3.27200 # H662 + 663 221 2 0.42380 17.85400 11.36300 3.75400 # H663 + 664 222 1 -0.84760 16.54600 5.94400 19.90700 # O664 + 665 222 2 0.42380 15.56700 5.95500 20.04000 # H665 + 666 222 2 0.42380 16.76000 5.76200 18.98500 # H666 + 667 223 1 -0.84760 4.76800 14.87500 19.66700 # O667 + 668 223 2 0.42380 5.24500 14.35600 18.98900 # H668 + 669 223 2 0.42380 5.00700 14.59300 20.60100 # H669 + 670 224 1 -0.84760 8.43700 26.26700 11.43900 # O670 + 671 224 2 0.42380 7.88700 26.77400 12.09200 # H671 + 672 224 2 0.42380 9.34900 26.38400 11.65300 # H672 + 673 225 1 -0.84760 11.14500 19.49700 12.30900 # O673 + 674 225 2 0.42380 10.87400 19.72900 11.26700 # H674 + 675 225 2 0.42380 10.49900 20.14800 12.82300 # H675 + 676 226 1 -0.84760 7.26600 12.28000 9.35500 # O676 + 677 226 2 0.42380 8.30600 12.10900 9.33800 # H677 + 678 226 2 0.42380 7.02700 11.30500 9.55000 # H678 + 679 227 1 -0.84760 13.84500 4.44700 12.97500 # O679 + 680 227 2 0.42380 13.17600 4.57100 13.69400 # H680 + 681 227 2 0.42380 13.26800 4.78100 12.26700 # H681 + 682 228 1 -0.84760 20.55100 18.83200 2.05500 # O682 + 683 228 2 0.42380 21.07300 18.02000 1.61900 # H683 + 684 228 2 0.42380 21.19500 19.63100 2.07600 # H684 + 685 229 1 -0.84760 14.23000 17.12400 4.30100 # O685 + 686 229 2 0.42380 14.08000 16.88000 5.37800 # H686 + 687 229 2 0.42380 14.54000 16.21400 3.84000 # H687 + 688 230 1 -0.84760 26.33600 20.79200 15.28500 # O688 + 689 230 2 0.42380 26.85300 19.93300 15.49500 # H689 + 690 230 2 0.42380 25.33100 20.70500 15.65100 # H690 + 691 231 1 -0.84760 1.50800 24.66300 11.21700 # O691 + 692 231 2 0.42380 1.28100 23.70300 11.23800 # H692 + 693 231 2 0.42380 0.99500 25.08100 10.41200 # H693 + 694 232 1 -0.84760 27.31800 3.87100 4.07400 # O694 + 695 232 2 0.42380 26.88700 4.80700 3.98200 # H695 + 696 232 2 0.42380 28.30400 4.07500 3.91500 # H696 + 697 233 1 -0.84760 5.79500 1.18200 23.83900 # O697 + 698 233 2 0.42380 6.32100 0.52000 23.26500 # H698 + 699 233 2 0.42380 5.98300 0.97000 24.82700 # H699 + 700 234 1 -0.84760 16.77600 21.32800 17.80500 # O700 + 701 234 2 0.42380 16.36100 20.57400 18.36000 # H701 + 702 234 2 0.42380 16.67300 21.14200 16.82600 # H702 + 703 235 1 -0.84760 20.02700 15.39000 25.15800 # O703 + 704 235 2 0.42380 20.28900 15.71600 26.05600 # H704 + 705 235 2 0.42380 19.97300 16.10800 24.42100 # H705 + 706 236 1 -0.84760 13.95400 5.18600 18.25200 # O706 + 707 236 2 0.42380 13.30500 4.41500 18.35000 # H707 + 708 236 2 0.42380 14.61300 4.73700 17.60200 # H708 + 709 237 1 -0.84760 24.35500 23.90700 15.00000 # O709 + 710 237 2 0.42380 24.29100 23.18100 14.25900 # H710 + 711 237 2 0.42380 23.98000 24.80500 14.76100 # H711 + 712 238 1 -0.84760 3.90100 27.25500 28.80500 # O712 + 713 238 2 0.42380 4.67800 27.81800 28.66400 # H713 + 714 238 2 0.42380 3.09100 27.67000 28.47200 # H714 + 715 239 1 -0.84760 16.57600 21.68400 25.60700 # O715 + 716 239 2 0.42380 16.06100 22.35300 24.98200 # H716 + 717 239 2 0.42380 15.94100 21.09800 26.11700 # H717 + 718 240 1 -0.84760 7.58300 17.01700 28.05600 # O718 + 719 240 2 0.42380 7.26900 16.56200 27.14400 # H719 + 720 240 2 0.42380 7.01900 17.03500 28.94900 # H720 + 721 241 1 -0.84760 21.80100 19.55400 -0.55100 # O721 + 722 241 2 0.42380 22.56300 20.00900 -1.05400 # H722 + 723 241 2 0.42380 21.04200 19.66900 -1.12700 # H723 + 724 242 1 -0.84760 11.93600 26.16500 8.75000 # O724 + 725 242 2 0.42380 12.22500 25.69700 7.91000 # H725 + 726 242 2 0.42380 12.48100 25.67400 9.46100 # H726 + 727 243 1 -0.84760 24.78600 16.49500 21.39500 # O727 + 728 243 2 0.42380 25.51200 17.20000 21.44300 # H728 + 729 243 2 0.42380 23.94700 16.91800 21.63000 # H729 + 730 244 1 -0.84760 3.50900 13.39600 23.81400 # O730 + 731 244 2 0.42380 4.27000 13.86100 24.41900 # H731 + 732 244 2 0.42380 4.17400 13.00200 23.09100 # H732 + 733 245 1 -0.84760 3.99900 7.64700 26.09300 # O733 + 734 245 2 0.42380 3.20700 7.98200 25.55400 # H734 + 735 245 2 0.42380 4.49200 7.02900 25.41300 # H735 + 736 246 1 -0.84760 3.63900 18.61900 0.59400 # O736 + 737 246 2 0.42380 3.58800 17.70200 1.06800 # H737 + 738 246 2 0.42380 4.38500 19.08900 1.14800 # H738 + 739 247 1 -0.84760 9.93300 24.42200 14.24800 # O739 + 740 247 2 0.42380 9.85900 23.58500 13.65200 # H740 + 741 247 2 0.42380 10.29100 25.28000 13.75100 # H741 + 742 248 1 -0.84760 22.78300 16.98000 10.33400 # O742 + 743 248 2 0.42380 23.14700 18.00000 10.38200 # H743 + 744 248 2 0.42380 23.13600 16.33100 11.02700 # H744 + 745 249 1 -0.84760 13.75100 1.02900 4.36700 # O745 + 746 249 2 0.42380 14.40500 1.74900 4.74500 # H746 + 747 249 2 0.42380 13.79800 1.33000 3.41000 # H747 + 748 250 1 -0.84760 16.52300 15.46700 29.56300 # O748 + 749 250 2 0.42380 17.30400 15.15000 30.08700 # H749 + 750 250 2 0.42380 15.77700 15.33700 30.25500 # H750 + 751 251 1 -0.84760 7.67200 15.32000 9.68800 # O751 + 752 251 2 0.42380 8.27100 14.50600 9.57200 # H752 + 753 251 2 0.42380 7.26500 14.97900 10.54300 # H753 + 754 252 1 -0.84760 6.73400 22.83300 21.74700 # O754 + 755 252 2 0.42380 7.33500 22.75500 20.95200 # H755 + 756 252 2 0.42380 5.96400 22.17600 21.58500 # H756 + 757 253 1 -0.84760 28.66600 24.11400 27.25200 # O757 + 758 253 2 0.42380 27.71300 23.88100 27.24200 # H758 + 759 253 2 0.42380 28.89400 24.55400 26.37100 # H759 + 760 254 1 -0.84760 26.62600 29.42200 28.66300 # O760 + 761 254 2 0.42380 25.96300 30.18600 28.63900 # H761 + 762 254 2 0.42380 26.07700 28.84600 29.29100 # H762 + 763 255 1 -0.84760 0.35000 28.67800 21.88200 # O763 + 764 255 2 0.42380 -0.61400 28.49300 22.10200 # H764 + 765 255 2 0.42380 0.71500 27.78300 22.11200 # H765 + 766 256 1 -0.84760 13.47000 24.34000 12.88700 # O766 + 767 256 2 0.42380 12.85500 23.61900 13.27400 # H767 + 768 256 2 0.42380 14.36400 24.22600 13.39700 # H768 + 769 257 1 -0.84760 20.34800 10.80800 6.75400 # O769 + 770 257 2 0.42380 21.27500 11.06400 6.42500 # H770 + 771 257 2 0.42380 19.68700 10.52300 6.07000 # H771 + 772 258 1 -0.84760 20.78700 -0.46400 11.51100 # O772 + 773 258 2 0.42380 20.27100 -0.28600 10.67000 # H773 + 774 258 2 0.42380 20.39300 0.20300 12.08400 # H774 + 775 259 1 -0.84760 26.29300 1.73100 16.35100 # O775 + 776 259 2 0.42380 26.54100 2.29000 17.11200 # H776 + 777 259 2 0.42380 27.03300 1.92500 15.72700 # H777 + 778 260 1 -0.84760 10.51000 5.51600 5.06600 # O778 + 779 260 2 0.42380 9.74700 4.89000 5.30200 # H779 + 780 260 2 0.42380 10.10300 6.19800 4.43700 # H780 + 781 261 1 -0.84760 7.03700 0.34600 28.66100 # O781 + 782 261 2 0.42380 7.74000 -0.34500 29.00900 # H782 + 783 261 2 0.42380 6.17800 -0.27900 28.71000 # H783 + 784 262 1 -0.84760 25.07900 11.33600 14.72800 # O784 + 785 262 2 0.42380 25.02600 10.82200 13.80600 # H785 + 786 262 2 0.42380 24.09800 11.64100 14.83400 # H786 + 787 263 1 -0.84760 9.44600 15.10300 3.13100 # O787 + 788 263 2 0.42380 9.72700 15.64800 2.34300 # H788 + 789 263 2 0.42380 8.51700 14.82100 2.82600 # H789 + 790 264 1 -0.84760 5.46300 18.74100 25.34700 # O790 + 791 264 2 0.42380 4.44600 18.97500 25.39300 # H791 + 792 264 2 0.42380 5.53900 17.73800 25.29600 # H792 + 793 265 1 -0.84760 5.50600 21.82300 -0.10800 # O793 + 794 265 2 0.42380 5.80500 22.77800 0.12400 # H794 + 795 265 2 0.42380 6.27700 21.17000 -0.14800 # H795 + 796 266 1 -0.84760 27.88000 19.46000 1.95200 # O796 + 797 266 2 0.42380 28.65700 19.78600 2.50700 # H797 + 798 266 2 0.42380 28.17900 18.89800 1.14400 # H798 + 799 267 1 -0.84760 12.35600 11.97700 4.46700 # O799 + 800 267 2 0.42380 13.03300 12.66500 4.21900 # H800 + 801 267 2 0.42380 12.80600 11.10300 4.25800 # H801 + 802 268 1 -0.84760 8.60200 7.28900 27.67900 # O802 + 803 268 2 0.42380 9.23400 8.09600 27.78600 # H803 + 804 268 2 0.42380 7.68200 7.66600 27.42600 # H804 + 805 269 1 -0.84760 21.65600 22.83600 27.51100 # O805 + 806 269 2 0.42380 20.93800 22.65300 28.20100 # H806 + 807 269 2 0.42380 22.06400 23.73300 27.79100 # H807 + 808 270 1 -0.84760 6.79500 15.28800 13.91400 # O808 + 809 270 2 0.42380 7.07600 14.91500 13.01700 # H809 + 810 270 2 0.42380 7.64200 15.16900 14.42100 # H810 + 811 271 1 -0.84760 12.64500 14.94700 2.61200 # O811 + 812 271 2 0.42380 11.98400 14.93400 1.79800 # H812 + 813 271 2 0.42380 12.50400 15.78800 3.01800 # H813 + 814 272 1 -0.84760 8.83000 13.27800 17.89900 # O814 + 815 272 2 0.42380 8.79600 13.47000 16.91900 # H815 + 816 272 2 0.42380 8.35400 14.09700 18.28200 # H816 + 817 273 1 -0.84760 7.36400 28.18200 29.66300 # O817 + 818 273 2 0.42380 7.16700 27.28100 30.10900 # H818 + 819 273 2 0.42380 6.58700 28.71500 30.02900 # H819 + 820 274 1 -0.84760 11.41400 15.36700 5.37700 # O820 + 821 274 2 0.42380 11.00600 15.34100 4.47400 # H821 + 822 274 2 0.42380 11.83300 14.46500 5.56600 # H822 + 823 275 1 -0.84760 7.50000 6.68900 7.27700 # O823 + 824 275 2 0.42380 7.03700 6.96300 8.11200 # H824 + 825 275 2 0.42380 7.58800 5.62800 7.34100 # H825 + 826 276 1 -0.84760 18.35000 21.26300 7.02600 # O826 + 827 276 2 0.42380 17.47500 21.76600 7.07300 # H827 + 828 276 2 0.42380 18.88500 21.62400 6.23600 # H828 + 829 277 1 -0.84760 7.05400 18.76100 16.03800 # O829 + 830 277 2 0.42380 7.99900 19.08000 16.04100 # H830 + 831 277 2 0.42380 6.72900 18.90100 15.03800 # H831 + 832 278 1 -0.84760 26.64600 -0.00100 12.35200 # O832 + 833 278 2 0.42380 27.50600 0.08800 12.98300 # H833 + 834 278 2 0.42380 26.75300 -0.86100 11.80100 # H834 + 835 279 1 -0.84760 11.29900 2.98400 18.61200 # O835 + 836 279 2 0.42380 10.33400 3.12200 19.00900 # H836 + 837 279 2 0.42380 11.56100 2.04800 18.91200 # H837 + 838 280 1 -0.84760 14.25000 29.32200 3.30900 # O838 + 839 280 2 0.42380 14.47600 29.58400 2.31600 # H839 + 840 280 2 0.42380 14.00300 30.16000 3.83400 # H840 + 841 281 1 -0.84760 2.88800 15.57300 6.31500 # O841 + 842 281 2 0.42380 3.27900 16.03900 7.15900 # H842 + 843 281 2 0.42380 3.69500 15.58300 5.59100 # H843 + 844 282 1 -0.84760 14.10700 27.19700 0.95500 # O844 + 845 282 2 0.42380 13.09600 27.01300 0.93800 # H845 + 846 282 2 0.42380 14.50500 26.49800 0.34800 # H846 + 847 283 1 -0.84760 29.93100 26.37900 12.24200 # O847 + 848 283 2 0.42380 30.61700 25.63200 12.21600 # H848 + 849 283 2 0.42380 29.00900 26.00000 12.44300 # H849 + 850 284 1 -0.84760 20.41800 -0.23900 1.17700 # O850 + 851 284 2 0.42380 21.43400 -0.19600 1.28600 # H851 + 852 284 2 0.42380 20.00400 0.53800 0.63300 # H852 + 853 285 1 -0.84760 3.20000 28.88300 4.45300 # O853 + 854 285 2 0.42380 3.24400 29.45200 5.22400 # H854 + 855 285 2 0.42380 3.93100 29.20000 3.78600 # H855 + 856 286 1 -0.84760 -0.96000 10.89700 2.95300 # O856 + 857 286 2 0.42380 -1.58100 10.26700 2.47900 # H857 + 858 286 2 0.42380 -0.13200 11.06300 2.48500 # H858 + 859 287 1 -0.84760 29.44500 1.96000 28.74200 # O859 + 860 287 2 0.42380 29.30000 2.55700 27.88200 # H860 + 861 287 2 0.42380 29.30700 2.41700 29.62200 # H861 + 862 288 1 -0.84760 6.86600 18.53900 8.97700 # O862 + 863 288 2 0.42380 6.36800 19.37400 8.91900 # H863 + 864 288 2 0.42380 6.93200 18.25100 9.96800 # H864 + 865 289 1 -0.84760 9.40600 25.21400 25.61800 # O865 + 866 289 2 0.42380 9.40600 25.19900 26.57500 # H866 + 867 289 2 0.42380 8.82900 25.94500 25.19200 # H867 + 868 290 1 -0.84760 23.07700 5.97600 14.12900 # O868 + 869 290 2 0.42380 23.87300 5.33000 13.96900 # H869 + 870 290 2 0.42380 23.44400 6.75000 14.68600 # H870 + 871 291 1 -0.84760 21.16600 22.07300 14.37800 # O871 + 872 291 2 0.42380 21.31800 22.99100 13.95800 # H872 + 873 291 2 0.42380 21.11500 21.35300 13.66200 # H873 + 874 292 1 -0.84760 2.10300 14.99800 -0.46700 # O874 + 875 292 2 0.42380 1.72700 14.12300 -0.78300 # H875 + 876 292 2 0.42380 1.43100 15.15900 0.30500 # H876 + 877 293 1 -0.84760 8.38900 17.59500 4.31200 # O877 + 878 293 2 0.42380 8.91100 16.81800 4.64300 # H878 + 879 293 2 0.42380 8.98400 18.08900 3.63000 # H879 + 880 294 1 -0.84760 18.42900 27.29600 5.48400 # O880 + 881 294 2 0.42380 19.42900 27.07200 5.80500 # H881 + 882 294 2 0.42380 18.44000 27.08100 4.50600 # H882 + 883 295 1 -0.84760 5.28600 16.08800 23.52700 # O883 + 884 295 2 0.42380 5.08800 16.61300 22.63400 # H884 + 885 295 2 0.42380 5.91600 16.69700 24.08900 # H885 + 886 296 1 -0.84760 22.21500 11.50700 11.66000 # O886 + 887 296 2 0.42380 23.23100 11.37700 11.71900 # H887 + 888 296 2 0.42380 21.95700 12.52000 11.73500 # H888 + 889 297 1 -0.84760 23.78400 2.26600 17.45100 # O889 + 890 297 2 0.42380 24.25800 1.87800 16.63300 # H890 + 891 297 2 0.42380 24.18000 3.13900 17.75600 # H891 + 892 298 1 -0.84760 10.09800 27.30300 3.37700 # O892 + 893 298 2 0.42380 10.32900 28.30300 3.50800 # H893 + 894 298 2 0.42380 9.26600 27.23200 2.81500 # H894 + 895 299 1 -0.84760 27.03800 14.30500 1.95500 # O895 + 896 299 2 0.42380 27.93500 14.71000 2.17500 # H896 + 897 299 2 0.42380 27.00900 13.49900 2.52800 # H897 + 898 300 1 -0.84760 3.36300 12.13500 19.58000 # O898 + 899 300 2 0.42380 3.96700 12.44100 20.31600 # H899 + 900 300 2 0.42380 3.46300 12.66700 18.69400 # H900 + 901 301 1 -0.84760 7.72000 7.48400 13.41300 # O901 + 902 301 2 0.42380 6.85900 7.04600 13.17400 # H902 + 903 301 2 0.42380 7.49500 8.46700 13.48200 # H903 + 904 302 1 -0.84760 15.09900 24.83500 27.68500 # O904 + 905 302 2 0.42380 15.50500 24.24700 28.42200 # H905 + 906 302 2 0.42380 14.13100 24.96300 27.90200 # H906 + 907 303 1 -0.84760 1.15900 12.92500 25.01400 # O907 + 908 303 2 0.42380 0.46100 12.64100 24.31800 # H908 + 909 303 2 0.42380 1.99400 12.37900 24.70200 # H909 + 910 304 1 -0.84760 11.69100 28.58700 17.76100 # O910 + 911 304 2 0.42380 12.03600 28.82800 16.81000 # H911 + 912 304 2 0.42380 11.25100 27.68000 17.68600 # H912 + 913 305 1 -0.84760 13.08000 28.33900 12.69100 # O913 + 914 305 2 0.42380 13.19900 27.38200 12.38900 # H914 + 915 305 2 0.42380 13.90500 28.71700 12.19500 # H915 + 916 306 1 -0.84760 20.10500 25.56600 21.26000 # O916 + 917 306 2 0.42380 19.87100 25.64200 20.19200 # H917 + 918 306 2 0.42380 19.48700 24.83800 21.61800 # H918 + 919 307 1 -0.84760 8.55100 12.04000 3.45200 # O919 + 920 307 2 0.42380 8.69600 12.98800 3.84800 # H920 + 921 307 2 0.42380 9.40800 11.52000 3.29700 # H921 + 922 308 1 -0.84760 15.03500 17.08200 19.02600 # O922 + 923 308 2 0.42380 15.80600 16.84700 18.48000 # H923 + 924 308 2 0.42380 15.26100 17.64800 19.75700 # H924 + 925 309 1 -0.84760 4.23500 10.48300 16.44300 # O925 + 926 309 2 0.42380 5.10200 10.19500 16.91000 # H926 + 927 309 2 0.42380 3.70600 9.60100 16.63900 # H927 + 928 310 1 -0.84760 29.07000 27.60700 14.61500 # O928 + 929 310 2 0.42380 28.95400 26.92600 15.29300 # H929 + 930 310 2 0.42380 29.37400 27.20200 13.76400 # H930 + 931 311 1 -0.84760 15.33700 18.69300 6.76700 # O931 + 932 311 2 0.42380 16.14700 18.23800 6.46600 # H932 + 933 311 2 0.42380 14.62200 18.99200 6.12800 # H933 + 934 312 1 -0.84760 22.97900 18.23400 23.67500 # O934 + 935 312 2 0.42380 22.66200 17.35600 23.20300 # H935 + 936 312 2 0.42380 22.95000 17.75400 24.56600 # H936 + 937 313 1 -0.84760 24.79800 10.88400 12.01000 # O937 + 938 313 2 0.42380 25.17800 11.54100 12.72900 # H938 + 939 313 2 0.42380 25.52600 10.71300 11.34900 # H939 + 940 314 1 -0.84760 7.72800 3.02500 22.95200 # O940 + 941 314 2 0.42380 7.65300 2.53200 23.83700 # H941 + 942 314 2 0.42380 7.45000 2.31600 22.31200 # H942 + 943 315 1 -0.84760 7.45000 0.58000 21.64100 # O943 + 944 315 2 0.42380 7.98500 0.31800 20.82300 # H944 + 945 315 2 0.42380 6.87900 -0.33000 21.70100 # H945 + 946 316 1 -0.84760 14.89500 15.51400 21.60900 # O946 + 947 316 2 0.42380 15.45200 16.34100 21.44600 # H947 + 948 316 2 0.42380 14.80800 15.21400 20.66100 # H948 + 949 317 1 -0.84760 16.88600 7.36400 8.30200 # O949 + 950 317 2 0.42380 16.06400 7.10400 7.87100 # H950 + 951 317 2 0.42380 17.61000 7.00500 7.70700 # H951 + 952 318 1 -0.84760 24.01500 10.35700 -0.67600 # O952 + 953 318 2 0.42380 24.22600 11.33500 -0.95900 # H953 + 954 318 2 0.42380 24.72100 10.11000 0.04100 # H954 + 955 319 1 -0.84760 16.52900 -0.79400 5.02600 # O955 + 956 319 2 0.42380 15.75700 -0.94200 4.35400 # H956 + 957 319 2 0.42380 17.35200 -0.67400 4.46300 # H957 + 958 320 1 -0.84760 7.85100 8.52700 20.99800 # O958 + 959 320 2 0.42380 8.34000 9.18900 21.59800 # H959 + 960 320 2 0.42380 7.44200 9.20700 20.42300 # H960 + 961 321 1 -0.84760 23.76700 19.80700 27.82800 # O961 + 962 321 2 0.42380 24.40800 20.44300 28.28000 # H962 + 963 321 2 0.42380 24.11000 19.80100 26.85900 # H963 + 964 322 1 -0.84760 5.43500 2.46800 11.12500 # O964 + 965 322 2 0.42380 4.73200 2.69100 11.81900 # H965 + 966 322 2 0.42380 5.34400 1.41000 10.87000 # H966 + 967 323 1 -0.84760 17.50600 29.21200 18.78000 # O967 + 968 323 2 0.42380 18.33200 29.41100 18.18900 # H968 + 969 323 2 0.42380 17.88500 29.41700 19.65600 # H969 + 970 324 1 -0.84760 24.19600 23.30400 25.38900 # O970 + 971 324 2 0.42380 24.00200 23.88900 26.15400 # H971 + 972 324 2 0.42380 24.64000 24.00300 24.75200 # H972 + 973 325 1 -0.84760 29.26600 8.08600 3.69900 # O973 + 974 325 2 0.42380 28.31500 8.14300 4.10900 # H974 + 975 325 2 0.42380 29.48200 7.20400 4.19300 # H975 + 976 326 1 -0.84760 15.93000 21.73000 10.78600 # O976 + 977 326 2 0.42380 15.61600 22.15200 11.64400 # H977 + 978 326 2 0.42380 16.91700 21.86400 10.65100 # H978 + 979 327 1 -0.84760 29.24600 28.17200 7.94900 # O979 + 980 327 2 0.42380 28.26200 28.45300 7.92100 # H980 + 981 327 2 0.42380 29.75000 28.70900 8.61600 # H981 + 982 328 1 -0.84760 24.84300 26.44100 10.97300 # O982 + 983 328 2 0.42380 24.85600 25.60700 10.37700 # H983 + 984 328 2 0.42380 24.38700 25.96700 11.80500 # H984 + 985 329 1 -0.84760 20.21700 23.06900 18.59300 # O985 + 986 329 2 0.42380 19.52300 22.36400 18.53700 # H986 + 987 329 2 0.42380 20.51900 23.05000 19.52800 # H987 + 988 330 1 -0.84760 20.38700 0.83200 29.45000 # O988 + 989 330 2 0.42380 21.14000 0.19900 29.11800 # H989 + 990 330 2 0.42380 19.56100 0.73400 28.88200 # H990 + 991 331 1 -0.84760 25.26800 10.20400 9.04900 # O991 + 992 331 2 0.42380 25.80200 9.35600 9.28400 # H992 + 993 331 2 0.42380 25.86700 10.67200 8.30300 # H993 + 994 332 1 -0.84760 20.71700 3.35500 16.84700 # O994 + 995 332 2 0.42380 21.56800 3.97200 16.97900 # H995 + 996 332 2 0.42380 20.63900 3.43900 15.87100 # H996 + 997 333 1 -0.84760 17.93100 1.63100 18.09300 # O997 + 998 333 2 0.42380 18.87100 1.99400 18.26300 # H998 + 999 333 2 0.42380 17.95900 1.84200 17.04600 # H999 + 1000 334 1 -0.84760 22.75800 29.11600 13.69100 # O1000 + 1001 334 2 0.42380 23.29100 29.73400 14.37200 # H1001 + 1002 334 2 0.42380 22.72300 29.65400 12.84700 # H1002 + 1003 335 1 -0.84760 5.20200 9.38600 29.21700 # O1003 + 1004 335 2 0.42380 4.26800 9.07500 29.46600 # H1004 + 1005 335 2 0.42380 5.87200 8.65100 29.51000 # H1005 + 1006 336 1 -0.84760 28.49100 3.00300 0.80300 # O1006 + 1007 336 2 0.42380 29.04200 2.30600 1.27400 # H1007 + 1008 336 2 0.42380 27.98500 3.55400 1.49300 # H1008 + 1009 337 1 -0.84760 9.66100 9.85800 12.27100 # O1009 + 1010 337 2 0.42380 9.79900 10.88000 12.24300 # H1010 + 1011 337 2 0.42380 10.12200 9.43700 11.51200 # H1011 + 1012 338 1 -0.84760 30.11800 19.36200 28.74500 # O1012 + 1013 338 2 0.42380 30.20200 18.72800 27.94500 # H1013 + 1014 338 2 0.42380 29.11500 19.37800 28.93800 # H1014 + 1015 339 1 -0.84760 20.70400 16.06700 3.88200 # O1015 + 1016 339 2 0.42380 21.36600 15.80000 3.10700 # H1016 + 1017 339 2 0.42380 20.46000 16.94400 3.46600 # H1017 + 1018 340 1 -0.84760 8.01600 19.14400 26.06200 # O1018 + 1019 340 2 0.42380 7.53500 19.31700 26.95300 # H1019 + 1020 340 2 0.42380 7.22000 18.86000 25.50600 # H1020 + 1021 341 1 -0.84760 11.98500 14.63800 22.91000 # O1021 + 1022 341 2 0.42380 12.47500 13.80900 23.08200 # H1022 + 1023 341 2 0.42380 11.50800 14.51300 22.00700 # H1023 + 1024 342 1 -0.84760 17.50100 12.14200 11.47000 # O1024 + 1025 342 2 0.42380 17.41100 12.56400 12.38600 # H1025 + 1026 342 2 0.42380 16.89500 12.58900 10.80200 # H1026 + 1027 343 1 -0.84760 12.78500 11.75100 25.70700 # O1027 + 1028 343 2 0.42380 12.36000 10.93700 26.23100 # H1028 + 1029 343 2 0.42380 12.22700 12.09800 24.94100 # H1029 + 1030 344 1 -0.84760 0.27100 24.57400 0.56700 # O1030 + 1031 344 2 0.42380 -0.54700 24.92000 0.04400 # H1031 + 1032 344 2 0.42380 0.50700 23.61800 0.19100 # H1032 + 1033 345 1 -0.84760 -0.57600 26.36400 19.94200 # O1033 + 1034 345 2 0.42380 -0.41900 25.31800 19.96900 # H1034 + 1035 345 2 0.42380 -0.85300 26.64200 20.85900 # H1035 + 1036 346 1 -0.84760 12.47900 9.73900 14.02500 # O1036 + 1037 346 2 0.42380 12.47700 9.94500 13.05600 # H1037 + 1038 346 2 0.42380 11.82600 10.37200 14.46100 # H1038 + 1039 347 1 -0.84760 16.60000 4.07000 29.89800 # O1039 + 1040 347 2 0.42380 15.72400 4.05800 29.31500 # H1040 + 1041 347 2 0.42380 17.10600 3.20200 29.89500 # H1041 + 1042 348 1 -0.84760 4.20800 23.49800 6.84200 # O1042 + 1043 348 2 0.42380 4.26800 24.43100 7.16900 # H1043 + 1044 348 2 0.42380 3.29200 23.07200 7.02000 # H1044 + 1045 349 1 -0.84760 9.50300 10.75300 27.56700 # O1045 + 1046 349 2 0.42380 8.81500 11.47300 27.41100 # H1046 + 1047 349 2 0.42380 9.72600 10.65600 28.55900 # H1047 + 1048 350 1 -0.84760 20.86900 21.37400 25.64300 # O1048 + 1049 350 2 0.42380 21.20700 22.09800 26.36100 # H1049 + 1050 350 2 0.42380 20.14900 21.87100 25.18600 # H1050 + 1051 351 1 -0.84760 13.25500 24.15700 10.13400 # O1051 + 1052 351 2 0.42380 13.45700 24.04700 11.14900 # H1052 + 1053 351 2 0.42380 12.81900 23.32400 9.75500 # H1053 + 1054 352 1 -0.84760 23.20100 19.39400 7.34300 # O1054 + 1055 352 2 0.42380 23.05800 20.40000 7.14300 # H1055 + 1056 352 2 0.42380 24.19600 19.23200 7.50400 # H1056 + 1057 353 1 -0.84760 14.79900 9.60300 3.02500 # O1057 + 1058 353 2 0.42380 15.68500 9.78900 3.46700 # H1058 + 1059 353 2 0.42380 14.82600 10.33200 2.28600 # H1059 + 1060 354 1 -0.84760 6.62700 24.26700 1.11000 # O1060 + 1061 354 2 0.42380 7.30600 23.51600 1.20300 # H1061 + 1062 354 2 0.42380 7.12300 24.93000 0.46800 # H1062 + 1063 355 1 -0.84760 22.06800 8.84400 12.59900 # O1063 + 1064 355 2 0.42380 21.91500 8.13000 13.31000 # H1064 + 1065 355 2 0.42380 21.47800 9.66900 12.76000 # H1065 + 1066 356 1 -0.84760 18.88100 18.17900 11.83700 # O1066 + 1067 356 2 0.42380 19.72500 18.78800 11.68400 # H1067 + 1068 356 2 0.42380 18.46300 18.44000 10.94700 # H1068 + 1069 357 1 -0.84760 18.86900 28.64200 22.10200 # O1069 + 1070 357 2 0.42380 19.12900 28.88200 21.12300 # H1070 + 1071 357 2 0.42380 18.22100 29.39800 22.32900 # H1071 + 1072 358 1 -0.84760 10.61300 20.02400 24.94600 # O1072 + 1073 358 2 0.42380 11.27500 19.71200 25.60900 # H1073 + 1074 358 2 0.42380 9.69800 19.89000 25.50600 # H1074 + 1075 359 1 -0.84760 29.45500 -0.63900 11.82500 # O1075 + 1076 359 2 0.42380 29.53900 0.35400 12.02800 # H1076 + 1077 359 2 0.42380 30.23600 -0.88300 11.24600 # H1077 + 1078 360 1 -0.84760 7.16700 15.98000 16.89600 # O1078 + 1079 360 2 0.42380 6.53600 16.15100 16.07900 # H1079 + 1080 360 2 0.42380 7.15600 16.91300 17.34200 # H1080 + 1081 361 1 -0.84760 16.94000 24.19400 17.84000 # O1081 + 1082 361 2 0.42380 16.59000 23.30400 17.63800 # H1082 + 1083 361 2 0.42380 16.73400 24.06400 18.83000 # H1083 + 1084 362 1 -0.84760 4.98300 17.16400 4.50800 # O1084 + 1085 362 2 0.42380 3.99400 17.48300 4.55000 # H1085 + 1086 362 2 0.42380 5.51400 17.50700 5.24100 # H1086 + 1087 363 1 -0.84760 17.97700 26.88800 19.70900 # O1087 + 1088 363 2 0.42380 17.71500 27.78900 19.23900 # H1088 + 1089 363 2 0.42380 17.12200 26.41300 19.34500 # H1089 + 1090 364 1 -0.84760 10.38600 29.24400 8.56100 # O1090 + 1091 364 2 0.42380 10.47000 28.57400 7.82000 # H1091 + 1092 364 2 0.42380 11.32600 29.46500 8.65700 # H1092 + 1093 365 1 -0.84760 3.07100 23.74600 27.92700 # O1093 + 1094 365 2 0.42380 2.15100 24.06200 27.61800 # H1094 + 1095 365 2 0.42380 3.22100 22.82900 27.49100 # H1095 + 1096 366 1 -0.84760 28.17200 6.11100 17.85200 # O1096 + 1097 366 2 0.42380 27.29200 6.40600 18.22600 # H1097 + 1098 366 2 0.42380 28.64900 6.99600 17.89000 # H1098 + 1099 367 1 -0.84760 18.70400 22.92800 27.25100 # O1099 + 1100 367 2 0.42380 17.77000 22.61500 26.86600 # H1100 + 1101 367 2 0.42380 19.41600 22.48600 26.68800 # H1101 + 1102 368 1 -0.84760 -0.57900 11.79900 8.34000 # O1102 + 1103 368 2 0.42380 -0.17000 11.37800 7.56800 # H1103 + 1104 368 2 0.42380 0.22000 12.28100 8.74800 # H1104 + 1105 369 1 -0.84760 0.55900 21.23800 27.27300 # O1105 + 1106 369 2 0.42380 -0.17700 21.29900 27.91400 # H1106 + 1107 369 2 0.42380 1.33800 20.79800 27.78300 # H1107 + 1108 370 1 -0.84760 21.58100 0.25900 4.21100 # O1108 + 1109 370 2 0.42380 21.83300 1.12300 3.79900 # H1109 + 1110 370 2 0.42380 21.37200 0.47600 5.17400 # H1110 + 1111 371 1 -0.84760 23.78600 4.43600 23.18800 # O1111 + 1112 371 2 0.42380 23.49500 3.49100 23.42900 # H1112 + 1113 371 2 0.42380 23.79400 4.36700 22.19500 # H1113 + 1114 372 1 -0.84760 9.17200 10.44400 1.08200 # O1114 + 1115 372 2 0.42380 8.22500 10.37500 0.74800 # H1115 + 1116 372 2 0.42380 9.39800 11.31600 1.31900 # H1116 + 1117 373 1 -0.84760 0.90500 0.14500 5.09300 # O1117 + 1118 373 2 0.42380 0.50800 -0.63200 4.52300 # H1118 + 1119 373 2 0.42380 1.18100 -0.42900 5.94500 # H1119 + 1120 374 1 -0.84760 26.47800 7.71700 9.00300 # O1120 + 1121 374 2 0.42380 26.59200 7.05100 8.27500 # H1121 + 1122 374 2 0.42380 26.08900 7.14000 9.77600 # H1122 + 1123 375 1 -0.84760 8.66100 4.75200 26.59400 # O1123 + 1124 375 2 0.42380 8.98400 5.18900 27.43700 # H1124 + 1125 375 2 0.42380 7.94500 5.38600 26.38100 # H1125 + 1126 376 1 -0.84760 20.33100 1.47700 9.50500 # O1126 + 1127 376 2 0.42380 19.35700 1.70100 9.80700 # H1127 + 1128 376 2 0.42380 20.92600 2.28200 9.69600 # H1128 + 1129 377 1 -0.84760 7.38900 10.06400 24.58700 # O1129 + 1130 377 2 0.42380 6.55500 10.06900 25.22700 # H1130 + 1131 377 2 0.42380 7.67300 9.06200 24.52600 # H1131 + 1132 378 1 -0.84760 23.35100 22.97800 17.20600 # O1132 + 1133 378 2 0.42380 23.82300 23.40700 16.36500 # H1133 + 1134 378 2 0.42380 23.24000 22.05500 16.81000 # H1134 + 1135 379 1 -0.84760 4.21700 27.30100 1.28100 # O1135 + 1136 379 2 0.42380 4.41000 26.43900 1.76000 # H1136 + 1137 379 2 0.42380 4.15900 26.86600 0.36700 # H1137 + 1138 380 1 -0.84760 19.77100 26.73800 0.47800 # O1138 + 1139 380 2 0.42380 19.56000 27.55700 1.04800 # H1139 + 1140 380 2 0.42380 19.85300 27.03500 -0.48600 # H1140 + 1141 381 1 -0.84760 13.11800 3.74900 23.60400 # O1141 + 1142 381 2 0.42380 13.10500 2.76400 23.96600 # H1142 + 1143 381 2 0.42380 14.01000 3.80500 23.10400 # H1143 + 1144 382 1 -0.84760 13.97600 -0.98600 6.60800 # O1144 + 1145 382 2 0.42380 13.86600 -1.79900 7.27300 # H1145 + 1146 382 2 0.42380 13.97000 -0.13300 7.23100 # H1146 + 1147 383 1 -0.84760 9.04800 6.04500 0.50100 # O1147 + 1148 383 2 0.42380 9.82500 5.30800 0.45000 # H1148 + 1149 383 2 0.42380 9.18300 6.38000 -0.43000 # H1149 + 1150 384 1 -0.84760 29.73900 14.83200 29.44100 # O1150 + 1151 384 2 0.42380 30.28800 15.53600 29.06500 # H1151 + 1152 384 2 0.42380 30.34200 13.99700 29.41800 # H1152 + 1153 385 1 -0.84760 19.73600 14.54500 17.95300 # O1153 + 1154 385 2 0.42380 19.45400 14.17700 17.05900 # H1154 + 1155 385 2 0.42380 19.24100 13.84400 18.45700 # H1155 + 1156 386 1 -0.84760 17.17000 9.62900 12.35200 # O1156 + 1157 386 2 0.42380 16.33500 9.71900 13.01100 # H1157 + 1158 386 2 0.42380 17.46500 10.35300 11.77000 # H1158 + 1159 387 1 -0.84760 5.81700 10.65400 5.56600 # O1159 + 1160 387 2 0.42380 5.48500 9.95900 6.21400 # H1160 + 1161 387 2 0.42380 5.06600 11.21700 5.19400 # H1161 + 1162 388 1 -0.84760 0.99700 23.71800 19.96400 # O1162 + 1163 388 2 0.42380 1.20100 23.77300 18.95900 # H1163 + 1164 388 2 0.42380 1.61700 24.26700 20.57000 # H1164 + 1165 389 1 -0.84760 1.50700 23.69800 17.30500 # O1165 + 1166 389 2 0.42380 2.45900 23.51000 17.62400 # H1166 + 1167 389 2 0.42380 1.00600 22.85400 17.52300 # H1167 + 1168 390 1 -0.84760 8.25400 15.41500 -0.26100 # O1168 + 1169 390 2 0.42380 8.23800 14.56900 -0.84600 # H1169 + 1170 390 2 0.42380 8.65500 16.01500 -0.93300 # H1170 + 1171 391 1 -0.84760 11.96500 13.76900 14.57800 # O1171 + 1172 391 2 0.42380 11.05800 13.30900 14.58900 # H1172 + 1173 391 2 0.42380 11.98400 14.04500 15.53100 # H1173 + 1174 392 1 -0.84760 16.35300 2.97200 4.61600 # O1174 + 1175 392 2 0.42380 15.80500 3.76500 5.02000 # H1175 + 1176 392 2 0.42380 16.61500 3.31000 3.69600 # H1176 + 1177 393 1 -0.84760 30.05500 22.84500 5.38300 # O1177 + 1178 393 2 0.42380 29.32600 22.74900 6.12700 # H1178 + 1179 393 2 0.42380 30.72200 22.02600 5.55000 # H1179 + 1180 394 1 -0.84760 11.94500 -0.97500 14.78500 # O1180 + 1181 394 2 0.42380 12.71500 -0.73100 15.36300 # H1181 + 1182 394 2 0.42380 12.35600 -1.53700 14.07800 # H1182 + 1183 395 1 -0.84760 8.86600 4.23900 11.67400 # O1183 + 1184 395 2 0.42380 7.98000 4.84000 11.72600 # H1184 + 1185 395 2 0.42380 8.64800 3.30600 11.34900 # H1185 + 1186 396 1 -0.84760 7.88500 3.45500 14.24200 # O1186 + 1187 396 2 0.42380 8.56900 3.49100 13.40700 # H1187 + 1188 396 2 0.42380 6.91400 3.20100 14.00900 # H1188 + 1189 397 1 -0.84760 19.58900 13.99900 12.53800 # O1189 + 1190 397 2 0.42380 20.59900 14.01700 12.66000 # H1190 + 1191 397 2 0.42380 19.41200 14.29100 11.57000 # H1191 + 1192 398 1 -0.84760 16.24000 15.62700 12.17600 # O1192 + 1193 398 2 0.42380 15.39400 15.77000 12.67600 # H1193 + 1194 398 2 0.42380 16.74100 16.48500 12.21600 # H1194 + 1195 399 1 -0.84760 7.81900 26.05800 14.78500 # O1195 + 1196 399 2 0.42380 8.63100 25.37900 14.82500 # H1196 + 1197 399 2 0.42380 8.02100 27.04900 15.09600 # H1197 + 1198 400 1 -0.84760 19.41600 16.88200 14.39100 # O1198 + 1199 400 2 0.42380 18.73900 16.83000 13.76400 # H1199 + 1200 400 2 0.42380 19.83500 17.78900 14.16800 # H1200 + 1201 401 1 -0.84760 27.37700 11.85400 23.44500 # O1201 + 1202 401 2 0.42380 26.72800 12.63200 23.44200 # H1202 + 1203 401 2 0.42380 27.77200 11.92800 24.36300 # H1203 + 1204 402 1 -0.84760 13.96500 26.27800 22.16800 # O1204 + 1205 402 2 0.42380 13.28400 27.00300 21.96100 # H1205 + 1206 402 2 0.42380 13.81100 26.05100 23.15000 # H1206 + 1207 403 1 -0.84760 6.86100 5.57000 11.48100 # O1207 + 1208 403 2 0.42380 7.73800 6.14400 11.31000 # H1208 + 1209 403 2 0.42380 6.72000 5.00200 10.64200 # H1209 + 1210 404 1 -0.84760 8.93700 8.22400 18.11400 # O1210 + 1211 404 2 0.42380 9.49200 8.44700 17.26800 # H1211 + 1212 404 2 0.42380 8.45500 7.33300 17.80600 # H1212 + 1213 405 1 -0.84760 16.21000 4.70100 14.59300 # O1213 + 1214 405 2 0.42380 16.68000 3.87100 14.20300 # H1214 + 1215 405 2 0.42380 15.25400 4.58300 14.27900 # H1215 + 1216 406 1 -0.84760 10.39700 7.31800 2.82500 # O1216 + 1217 406 2 0.42380 10.50000 6.65300 2.01600 # H1217 + 1218 406 2 0.42380 9.76400 8.16100 2.61800 # H1218 + 1219 407 1 -0.84760 10.50000 13.98200 9.00200 # O1219 + 1220 407 2 0.42380 10.99800 13.18100 8.63800 # H1220 + 1221 407 2 0.42380 11.16400 14.68800 8.74400 # H1221 + 1222 408 1 -0.84760 24.67100 4.05200 15.70500 # O1222 + 1223 408 2 0.42380 24.66200 4.89300 16.35700 # H1223 + 1224 408 2 0.42380 25.45500 4.38700 15.11500 # H1224 + 1225 409 1 -0.84760 26.50400 9.01000 4.26500 # O1225 + 1226 409 2 0.42380 26.77800 8.39500 5.00000 # H1226 + 1227 409 2 0.42380 25.93200 8.37700 3.68900 # H1227 + 1228 410 1 -0.84760 26.74200 18.07600 20.67100 # O1228 + 1229 410 2 0.42380 26.02800 18.15300 19.93300 # H1229 + 1230 410 2 0.42380 26.27100 18.67800 21.43300 # H1230 + 1231 411 1 -0.84760 17.24500 27.97100 1.85200 # O1231 + 1232 411 2 0.42380 16.32700 27.94800 2.24200 # H1232 + 1233 411 2 0.42380 17.62000 27.18900 2.37400 # H1233 + 1234 412 1 -0.84760 24.23400 10.88100 27.04900 # O1234 + 1235 412 2 0.42380 23.30800 10.89200 27.43200 # H1235 + 1236 412 2 0.42380 24.58900 10.01400 26.70000 # H1236 + 1237 413 1 -0.84760 29.26200 20.88400 15.33500 # O1237 + 1238 413 2 0.42380 28.85300 20.96700 16.24100 # H1238 + 1239 413 2 0.42380 28.72800 21.55400 14.79300 # H1239 + 1240 414 1 -0.84760 17.51200 26.36600 8.92400 # O1240 + 1241 414 2 0.42380 17.00300 25.85000 9.67200 # H1241 + 1242 414 2 0.42380 18.06100 25.66700 8.51100 # H1242 + 1243 415 1 -0.84760 21.13200 11.87100 24.81700 # O1243 + 1244 415 2 0.42380 21.05200 11.74600 25.81900 # H1244 + 1245 415 2 0.42380 20.96600 11.03400 24.28000 # H1245 + 1246 416 1 -0.84760 4.54400 20.37700 9.27100 # O1246 + 1247 416 2 0.42380 5.35000 20.97900 9.13900 # H1247 + 1248 416 2 0.42380 4.07400 20.63100 10.13500 # H1248 + 1249 417 1 -0.84760 6.19500 24.18200 10.15100 # O1249 + 1250 417 2 0.42380 5.52300 24.74800 9.70700 # H1250 + 1251 417 2 0.42380 6.99700 24.15200 9.57500 # H1251 + 1252 418 1 -0.84760 20.59200 28.17200 20.04100 # O1252 + 1253 418 2 0.42380 20.19100 27.25600 19.95500 # H1253 + 1254 418 2 0.42380 21.28800 28.19300 20.69900 # H1254 + 1255 419 1 -0.84760 28.15100 22.55200 7.17600 # O1255 + 1256 419 2 0.42380 27.58100 23.31900 6.91400 # H1256 + 1257 419 2 0.42380 28.34700 22.50000 8.17000 # H1257 + 1258 420 1 -0.84760 6.91000 10.14000 17.29200 # O1258 + 1259 420 2 0.42380 7.79000 9.72600 17.58900 # H1259 + 1260 420 2 0.42380 7.01900 11.09500 17.03600 # H1260 + 1261 421 1 -0.84760 -0.11000 23.57300 13.20400 # O1261 + 1262 421 2 0.42380 -0.73200 22.81500 13.37200 # H1262 + 1263 421 2 0.42380 0.34000 23.88300 14.05600 # H1263 + 1264 422 1 -0.84760 30.08100 6.38000 7.74300 # O1264 + 1265 422 2 0.42380 29.16800 6.51500 7.98400 # H1265 + 1266 422 2 0.42380 30.50100 5.88600 8.49900 # H1266 + 1267 423 1 -0.84760 25.34800 15.08400 0.21900 # O1267 + 1268 423 2 0.42380 25.83300 14.46400 0.85700 # H1268 + 1269 423 2 0.42380 25.81300 15.31100 -0.68600 # H1269 + 1270 424 1 -0.84760 0.45600 28.55400 1.07200 # O1270 + 1271 424 2 0.42380 1.19400 28.87700 0.46500 # H1271 + 1272 424 2 0.42380 -0.44900 28.89700 0.85500 # H1272 + 1273 425 1 -0.84760 6.94000 3.35700 20.59800 # O1273 + 1274 425 2 0.42380 7.37700 3.85300 21.37300 # H1274 + 1275 425 2 0.42380 7.53900 2.50800 20.45700 # H1275 + 1276 426 1 -0.84760 14.06700 25.47800 18.42900 # O1276 + 1277 426 2 0.42380 14.45800 26.38700 18.33300 # H1277 + 1278 426 2 0.42380 13.04000 25.51500 18.41900 # H1278 + 1279 427 1 -0.84760 14.74100 2.35200 26.58200 # O1279 + 1280 427 2 0.42380 15.70100 2.64300 26.44600 # H1280 + 1281 427 2 0.42380 14.46100 2.26300 25.61400 # H1281 + 1282 428 1 -0.84760 21.31800 7.20800 20.93500 # O1282 + 1283 428 2 0.42380 20.32100 7.28400 20.60200 # H1283 + 1284 428 2 0.42380 21.19300 6.31400 21.41100 # H1284 + 1285 429 1 -0.84760 13.40500 16.30600 24.48200 # O1285 + 1286 429 2 0.42380 13.85900 16.80300 23.73300 # H1286 + 1287 429 2 0.42380 12.97300 15.51400 24.09000 # H1287 + 1288 430 1 -0.84760 9.79400 20.26400 -0.14800 # O1288 + 1289 430 2 0.42380 10.69000 20.20200 -0.63300 # H1289 + 1290 430 2 0.42380 9.36000 21.13900 -0.37400 # H1290 + 1291 431 1 -0.84760 26.77500 22.48500 17.53200 # O1291 + 1292 431 2 0.42380 26.73400 22.35300 16.53600 # H1292 + 1293 431 2 0.42380 26.07600 23.14800 17.90000 # H1293 + 1294 432 1 -0.84760 15.54100 4.93000 10.52600 # O1294 + 1295 432 2 0.42380 14.85000 4.34000 10.03100 # H1295 + 1296 432 2 0.42380 15.31900 4.85300 11.49700 # H1296 + 1297 433 1 -0.84760 28.26200 3.88700 15.33600 # O1297 + 1298 433 2 0.42380 29.17200 4.25000 15.03200 # H1298 + 1299 433 2 0.42380 28.00100 4.48400 16.09700 # H1299 + 1300 434 1 -0.84760 18.63900 22.63800 11.06300 # O1300 + 1301 434 2 0.42380 19.53800 22.85300 11.42400 # H1301 + 1302 434 2 0.42380 17.98200 22.80800 11.80100 # H1302 + 1303 435 1 -0.84760 4.29500 -0.94000 25.45200 # O1303 + 1304 435 2 0.42380 3.70800 -0.11200 25.34500 # H1304 + 1305 435 2 0.42380 3.59200 -1.68700 25.54400 # H1305 + 1306 436 1 -0.84760 4.17200 0.09300 11.42200 # O1306 + 1307 436 2 0.42380 5.15300 -0.04400 11.55800 # H1307 + 1308 436 2 0.42380 3.78200 -0.72300 10.98000 # H1308 + 1309 437 1 -0.84760 19.50700 3.96600 26.63400 # O1309 + 1310 437 2 0.42380 19.04500 4.78100 26.29700 # H1310 + 1311 437 2 0.42380 18.81400 3.23100 26.42300 # H1311 + 1312 438 1 -0.84760 24.93300 24.23200 1.65400 # O1312 + 1313 438 2 0.42380 24.79300 23.45100 2.29100 # H1313 + 1314 438 2 0.42380 25.85500 24.56800 1.94500 # H1314 + 1315 439 1 -0.84760 4.59600 19.29000 18.01900 # O1315 + 1316 439 2 0.42380 4.90000 18.58800 17.43500 # H1316 + 1317 439 2 0.42380 4.82000 20.10800 17.42200 # H1317 + 1318 440 1 -0.84760 8.32300 28.59400 6.68700 # O1318 + 1319 440 2 0.42380 7.66000 29.28300 6.32000 # H1319 + 1320 440 2 0.42380 8.30700 27.91700 5.95300 # H1320 + 1321 441 1 -0.84760 15.91200 1.28400 13.86200 # O1321 + 1322 441 2 0.42380 15.29600 0.57200 13.49400 # H1322 + 1323 441 2 0.42380 15.53400 2.19300 13.59900 # H1323 + 1324 442 1 -0.84760 13.41300 24.14300 20.74000 # O1324 + 1325 442 2 0.42380 13.70500 24.61200 19.91300 # H1325 + 1326 442 2 0.42380 13.31600 24.89100 21.35200 # H1326 + 1327 443 1 -0.84760 29.87400 4.65600 12.60000 # O1327 + 1328 443 2 0.42380 30.05500 5.65100 12.49600 # H1328 + 1329 443 2 0.42380 29.46300 4.33800 11.68900 # H1329 + 1330 444 1 -0.84760 3.44500 25.61900 4.84600 # O1330 + 1331 444 2 0.42380 3.04900 25.33500 5.75400 # H1331 + 1332 444 2 0.42380 3.47300 26.68100 4.84000 # H1332 + 1333 445 1 -0.84760 2.81100 17.33000 12.95300 # O1333 + 1334 445 2 0.42380 2.28300 18.12300 13.24700 # H1334 + 1335 445 2 0.42380 3.78100 17.62800 12.73800 # H1335 + 1336 446 1 -0.84760 29.11700 6.06600 25.91400 # O1336 + 1337 446 2 0.42380 28.77500 6.87900 25.35200 # H1337 + 1338 446 2 0.42380 29.32700 5.35100 25.20600 # H1338 + 1339 447 1 -0.84760 25.31000 28.91300 0.60400 # O1339 + 1340 447 2 0.42380 24.58400 28.88600 -0.07600 # H1340 + 1341 447 2 0.42380 25.28900 29.87100 0.95100 # H1341 + 1342 448 1 -0.84760 28.99600 8.82900 7.25800 # O1342 + 1343 448 2 0.42380 29.30000 7.94200 7.57500 # H1343 + 1344 448 2 0.42380 29.77300 9.38800 6.88500 # H1344 + 1345 449 1 -0.84760 11.24700 24.27000 18.81000 # O1345 + 1346 449 2 0.42380 11.54700 24.38600 17.82300 # H1346 + 1347 449 2 0.42380 11.82200 23.59300 19.26500 # H1347 + 1348 450 1 -0.84760 13.90300 7.50400 14.11100 # O1348 + 1349 450 2 0.42380 13.07100 8.05600 14.39600 # H1349 + 1350 450 2 0.42380 14.59600 8.13000 14.41700 # H1350 + 1351 451 1 -0.84760 14.79100 -0.76200 17.57100 # O1351 + 1352 451 2 0.42380 14.43600 -0.29800 18.40200 # H1352 + 1353 451 2 0.42380 15.67700 -1.17400 17.79900 # H1353 + 1354 452 1 -0.84760 24.68100 6.60600 10.88500 # O1354 + 1355 452 2 0.42380 23.92500 7.25600 10.66800 # H1355 + 1356 452 2 0.42380 24.18000 5.79000 11.19400 # H1356 + 1357 453 1 -0.84760 16.58900 10.36000 26.61000 # O1357 + 1358 453 2 0.42380 16.94400 10.96200 25.84300 # H1358 + 1359 453 2 0.42380 15.63800 10.22800 26.26700 # H1359 + 1360 454 1 -0.84760 19.45900 0.43300 21.36400 # O1360 + 1361 454 2 0.42380 19.43100 1.00700 22.28700 # H1361 + 1362 454 2 0.42380 20.36400 0.52600 20.82500 # H1362 + 1363 455 1 -0.84760 29.38600 9.37200 17.37000 # O1363 + 1364 455 2 0.42380 28.87000 10.25800 17.20900 # H1364 + 1365 455 2 0.42380 29.92800 9.52900 18.22600 # H1365 + 1366 456 1 -0.84760 13.77500 19.61000 9.09000 # O1366 + 1367 456 2 0.42380 13.87800 20.32700 8.28000 # H1367 + 1368 456 2 0.42380 12.83000 19.62700 9.54000 # H1368 + 1369 457 1 -0.84760 3.81900 17.62800 7.97900 # O1369 + 1370 457 2 0.42380 4.44100 18.35100 8.15300 # H1370 + 1371 457 2 0.42380 3.33400 17.38400 8.90000 # H1371 + 1372 458 1 -0.84760 22.20500 10.96900 1.67700 # O1372 + 1373 458 2 0.42380 23.14700 11.41700 1.65000 # H1373 + 1374 458 2 0.42380 22.36500 10.03600 2.06000 # H1374 + 1375 459 1 -0.84760 22.98400 1.49200 29.71400 # O1375 + 1376 459 2 0.42380 23.16000 2.42100 29.99300 # H1376 + 1377 459 2 0.42380 22.22900 1.18000 30.30300 # H1377 + 1378 460 1 -0.84760 23.10700 24.60800 23.42100 # O1378 + 1379 460 2 0.42380 23.07100 23.74300 23.96400 # H1379 + 1380 460 2 0.42380 23.97400 25.04400 23.68800 # H1380 + 1381 461 1 -0.84760 19.01900 22.83700 24.20100 # O1381 + 1382 461 2 0.42380 18.19800 23.44100 24.14100 # H1382 + 1383 461 2 0.42380 18.74600 21.87500 24.02200 # H1383 + 1384 462 1 -0.84760 6.96400 17.85900 19.45400 # O1384 + 1385 462 2 0.42380 7.49400 18.14500 20.27300 # H1385 + 1386 462 2 0.42380 6.54900 18.70200 19.03700 # H1386 + 1387 463 1 -0.84760 28.06000 19.59000 23.10600 # O1387 + 1388 463 2 0.42380 28.02200 20.30300 22.44200 # H1388 + 1389 463 2 0.42380 27.14900 19.37800 23.56100 # H1389 + 1390 464 1 -0.84760 15.97300 6.77600 16.93600 # O1390 + 1391 464 2 0.42380 15.89100 6.78400 17.98300 # H1391 + 1392 464 2 0.42380 15.70200 5.79400 16.75900 # H1392 + 1393 465 1 -0.84760 16.72900 8.33300 0.69000 # O1393 + 1394 465 2 0.42380 17.26200 8.89900 -0.01400 # H1394 + 1395 465 2 0.42380 15.73400 8.46700 0.67400 # H1395 + 1396 466 1 -0.84760 17.38700 21.06000 23.05700 # O1396 + 1397 466 2 0.42380 17.01800 21.97800 23.15900 # H1397 + 1398 466 2 0.42380 17.11200 20.57100 23.87400 # H1398 + 1399 467 1 -0.84760 5.81900 28.61200 9.00300 # O1399 + 1400 467 2 0.42380 6.23600 28.11100 9.77800 # H1400 + 1401 467 2 0.42380 4.80700 28.32000 9.08100 # H1401 + 1402 468 1 -0.84760 6.39500 12.40500 28.77000 # O1402 + 1403 468 2 0.42380 6.90500 12.55900 29.64800 # H1403 + 1404 468 2 0.42380 5.48800 12.22600 29.21700 # H1404 + 1405 469 1 -0.84760 17.84300 20.43600 30.00400 # O1405 + 1406 469 2 0.42380 17.49000 19.70300 30.57700 # H1406 + 1407 469 2 0.42380 18.10100 21.10500 30.73400 # H1407 + 1408 470 1 -0.84760 11.63300 4.51000 28.17300 # O1408 + 1409 470 2 0.42380 11.76700 5.16900 27.36400 # H1409 + 1410 470 2 0.42380 10.66400 4.54300 28.48200 # H1410 + 1411 471 1 -0.84760 1.53100 28.54900 26.79000 # O1411 + 1412 471 2 0.42380 2.18000 28.14500 27.39500 # H1412 + 1413 471 2 0.42380 0.97900 27.71900 26.39300 # H1413 + 1414 472 1 -0.84760 -0.45000 28.31100 18.15600 # O1414 + 1415 472 2 0.42380 -0.60600 27.54200 18.86900 # H1415 + 1416 472 2 0.42380 -1.36700 28.75700 18.28400 # H1416 + 1417 473 1 -0.84760 21.14500 28.57000 3.69000 # O1417 + 1418 473 2 0.42380 20.83700 29.35100 4.26800 # H1418 + 1419 473 2 0.42380 21.46400 29.04000 2.88000 # H1419 + 1420 474 1 -0.84760 9.31500 18.47400 1.84300 # O1420 + 1421 474 2 0.42380 9.00000 18.21900 0.90700 # H1421 + 1422 474 2 0.42380 9.40000 19.43700 1.66400 # H1422 + 1423 475 1 -0.84760 25.20200 28.37100 25.77700 # O1423 + 1424 475 2 0.42380 26.20600 28.52800 25.73000 # H1424 + 1425 475 2 0.42380 24.82500 29.24300 26.03500 # H1425 + 1426 476 1 -0.84760 0.13700 23.55500 25.87000 # O1426 + 1427 476 2 0.42380 0.12600 22.74300 26.49000 # H1427 + 1428 476 2 0.42380 0.37700 23.40200 24.92400 # H1428 + 1429 477 1 -0.84760 20.94600 16.46500 8.37600 # O1429 + 1430 477 2 0.42380 20.22800 16.68200 7.79100 # H1430 + 1431 477 2 0.42380 21.77000 17.05100 8.26600 # H1431 + 1432 478 1 -0.84760 17.16600 14.75700 25.68300 # O1432 + 1433 478 2 0.42380 17.51200 14.40700 24.79100 # H1433 + 1434 478 2 0.42380 16.70400 15.70800 25.62800 # H1434 + 1435 479 1 -0.84760 28.38100 18.43900 17.44500 # O1435 + 1436 479 2 0.42380 29.14400 18.55600 16.75000 # H1436 + 1437 479 2 0.42380 28.70600 17.68700 18.08100 # H1437 + 1438 480 1 -0.84760 14.41700 4.29000 28.70700 # O1438 + 1439 480 2 0.42380 13.52000 4.59300 28.21800 # H1439 + 1440 480 2 0.42380 14.34100 3.32100 28.30000 # H1440 + 1441 481 1 -0.84760 6.78400 -0.21300 6.56700 # O1441 + 1442 481 2 0.42380 6.25800 -0.69400 7.32500 # H1442 + 1443 481 2 0.42380 6.16700 0.17900 5.88000 # H1443 + 1444 482 1 -0.84760 27.01300 6.79200 29.77400 # O1444 + 1445 482 2 0.42380 26.86900 7.75900 29.82600 # H1445 + 1446 482 2 0.42380 27.08300 6.62300 28.80600 # H1446 + 1447 483 1 -0.84760 25.24100 5.90100 17.87500 # O1447 + 1448 483 2 0.42380 26.25300 5.84100 17.97000 # H1448 + 1449 483 2 0.42380 25.03800 6.76100 18.28700 # H1449 + 1450 484 1 -0.84760 7.95600 -0.13900 19.25800 # O1450 + 1451 484 2 0.42380 7.78500 0.87300 19.12300 # H1451 + 1452 484 2 0.42380 7.13800 -0.70000 18.88700 # H1452 + 1453 485 1 -0.84760 20.00000 20.12800 22.02500 # O1453 + 1454 485 2 0.42380 19.92700 19.16900 22.25900 # H1454 + 1455 485 2 0.42380 19.04300 20.44200 22.05000 # H1455 + 1456 486 1 -0.84760 8.55100 24.64100 2.85400 # O1456 + 1457 486 2 0.42380 9.33400 24.99100 3.33700 # H1457 + 1458 486 2 0.42380 7.78000 25.33100 2.83600 # H1458 + 1459 487 1 -0.84760 12.07900 5.92500 25.86400 # O1459 + 1460 487 2 0.42380 11.54800 6.72500 25.48900 # H1460 + 1461 487 2 0.42380 12.87400 5.78900 25.20200 # H1461 + 1462 488 1 -0.84760 0.41400 27.88300 5.96800 # O1462 + 1463 488 2 0.42380 0.03400 28.46600 5.07900 # H1463 + 1464 488 2 0.42380 -0.27500 27.90400 6.78100 # H1464 + 1465 489 1 -0.84760 -0.73800 3.84500 19.94800 # O1465 + 1466 489 2 0.42380 0.11800 4.09700 19.43300 # H1466 + 1467 489 2 0.42380 -0.64100 3.53400 20.93400 # H1467 + 1468 490 1 -0.84760 29.77100 1.05100 18.82300 # O1468 + 1469 490 2 0.42380 30.76000 0.93500 18.85100 # H1469 + 1470 490 2 0.42380 29.61200 1.99000 19.09800 # H1470 + 1471 491 1 -0.84760 16.90600 -0.10900 20.84700 # O1471 + 1472 491 2 0.42380 17.96900 -0.20100 21.13600 # H1472 + 1473 491 2 0.42380 17.11400 0.85400 20.45500 # H1473 + 1474 492 1 -0.84760 5.90200 11.67300 13.97600 # O1474 + 1475 492 2 0.42380 5.58300 11.85100 14.88600 # H1475 + 1476 492 2 0.42380 6.40700 10.84900 13.99800 # H1476 + 1477 493 1 -0.84760 20.80100 17.08000 20.64000 # O1477 + 1478 493 2 0.42380 21.32100 16.53300 21.29900 # H1478 + 1479 493 2 0.42380 21.30800 17.13400 19.70000 # H1479 + 1480 494 1 -0.84760 21.95200 9.67500 22.27800 # O1480 + 1481 494 2 0.42380 21.32400 9.41800 23.05500 # H1481 + 1482 494 2 0.42380 22.06900 8.77400 21.71200 # H1482 + 1483 495 1 -0.84760 20.37200 13.01400 2.97400 # O1483 + 1484 495 2 0.42380 20.26300 13.19800 3.95800 # H1484 + 1485 495 2 0.42380 21.34000 12.71200 2.87400 # H1485 + 1486 496 1 -0.84760 7.92700 -0.11500 9.60000 # O1486 + 1487 496 2 0.42380 8.31900 -0.39700 10.45200 # H1487 + 1488 496 2 0.42380 7.70600 -0.98700 9.22300 # H1488 + 1489 497 1 -0.84760 2.86300 8.55600 21.49300 # O1489 + 1490 497 2 0.42380 2.15400 9.30000 21.55300 # H1490 + 1491 497 2 0.42380 3.54500 8.96600 20.90100 # H1491 + 1492 498 1 -0.84760 6.16100 5.61600 28.38000 # O1492 + 1493 498 2 0.42380 5.49700 5.83600 27.60600 # H1493 + 1494 498 2 0.42380 5.76600 5.49100 29.33400 # H1494 + 1495 499 1 -0.84760 14.02900 21.85200 22.68600 # O1495 + 1496 499 2 0.42380 14.84000 22.41100 22.93600 # H1496 + 1497 499 2 0.42380 13.26400 22.50000 22.47300 # H1497 + 1498 500 1 -0.84760 15.66700 24.19300 8.93900 # O1498 + 1499 500 2 0.42380 15.28700 23.41500 9.36600 # H1499 + 1500 500 2 0.42380 14.93600 24.89200 8.96900 # H1500 + 1501 501 1 -0.84760 4.37700 22.31100 2.32500 # O1501 + 1502 501 2 0.42380 4.81500 22.01900 1.38200 # H1502 + 1503 501 2 0.42380 3.68900 21.53200 2.50700 # H1503 + 1504 502 1 -0.84760 26.78600 23.05100 23.45400 # O1504 + 1505 502 2 0.42380 27.16700 22.42800 24.20200 # H1505 + 1506 502 2 0.42380 26.85900 22.54700 22.53700 # H1506 + 1507 503 1 -0.84760 2.22700 3.28000 8.34400 # O1507 + 1508 503 2 0.42380 3.08700 2.75400 8.37800 # H1508 + 1509 503 2 0.42380 2.40000 3.78300 7.49200 # H1509 + 1510 504 1 -0.84760 16.11100 10.52500 21.72300 # O1510 + 1511 504 2 0.42380 15.69700 10.22700 20.79100 # H1511 + 1512 504 2 0.42380 15.66400 9.82200 22.29300 # H1512 + 1513 505 1 -0.84760 27.91700 24.73800 14.35400 # O1513 + 1514 505 2 0.42380 27.63500 24.69400 15.29600 # H1514 + 1515 505 2 0.42380 28.86200 24.46200 14.29500 # H1515 + 1516 506 1 -0.84760 24.03000 21.38200 0.57200 # O1516 + 1517 506 2 0.42380 23.28900 22.07000 0.65800 # H1517 + 1518 506 2 0.42380 24.46200 21.12900 1.47200 # H1518 + 1519 507 1 -0.84760 9.64100 8.37300 15.27900 # O1519 + 1520 507 2 0.42380 8.78200 7.94500 14.89000 # H1520 + 1521 507 2 0.42380 10.26000 8.25200 14.43800 # H1521 + 1522 508 1 -0.84760 26.09800 16.71600 24.63300 # O1522 + 1523 508 2 0.42380 26.61600 17.53400 25.03200 # H1523 + 1524 508 2 0.42380 26.06500 16.06700 25.43100 # H1524 + 1525 509 1 -0.84760 11.84600 8.83000 26.81600 # O1525 + 1526 509 2 0.42380 12.73900 8.38400 26.71900 # H1526 + 1527 509 2 0.42380 11.12000 8.13400 26.88400 # H1527 + 1528 510 1 -0.84760 21.94300 2.01200 19.78200 # O1528 + 1529 510 2 0.42380 22.20900 1.04600 19.78200 # H1529 + 1530 510 2 0.42380 22.06200 2.21500 18.80700 # H1530 + 1531 511 1 -0.84760 20.76100 22.81700 21.03200 # O1531 + 1532 511 2 0.42380 19.80900 22.57300 21.41300 # H1532 + 1533 511 2 0.42380 21.24400 23.36500 21.77100 # H1533 + 1534 512 1 -0.84760 25.22000 13.48900 11.95200 # O1534 + 1535 512 2 0.42380 25.70900 14.36400 11.71700 # H1535 + 1536 512 2 0.42380 24.73400 13.38900 11.09400 # H1536 + 1537 513 1 -0.84760 8.04900 18.98900 11.03100 # O1537 + 1538 513 2 0.42380 7.95000 19.99900 11.07300 # H1538 + 1539 513 2 0.42380 8.49400 18.75500 10.16800 # H1539 + 1540 514 1 -0.84760 7.83100 11.23700 19.74400 # O1540 + 1541 514 2 0.42380 7.93400 12.15200 19.21900 # H1541 + 1542 514 2 0.42380 8.17100 10.34500 19.28300 # H1542 + 1543 515 1 -0.84760 29.22700 17.01700 5.31100 # O1543 + 1544 515 2 0.42380 28.49200 17.67900 5.60700 # H1544 + 1545 515 2 0.42380 29.17900 16.83600 4.36700 # H1545 + 1546 516 1 -0.84760 15.65300 29.24700 22.18300 # O1546 + 1547 516 2 0.42380 16.08300 29.85300 21.48000 # H1547 + 1548 516 2 0.42380 15.63600 28.33200 21.80000 # H1548 + 1549 517 1 -0.84760 13.75600 7.55800 7.02500 # O1549 + 1550 517 2 0.42380 14.45100 6.96100 6.56900 # H1550 + 1551 517 2 0.42380 13.09000 7.88500 6.34000 # H1551 + 1552 518 1 -0.84760 16.28000 1.61600 10.70500 # O1552 + 1553 518 2 0.42380 16.38300 2.59800 11.04500 # H1553 + 1554 518 2 0.42380 16.53500 1.66700 9.75400 # H1554 + 1555 519 1 -0.84760 25.61800 26.29400 27.77900 # O1555 + 1556 519 2 0.42380 25.65000 27.12700 27.20200 # H1556 + 1557 519 2 0.42380 24.79500 26.22500 28.38700 # H1557 + 1558 520 1 -0.84760 16.71600 8.30200 23.52000 # O1558 + 1559 520 2 0.42380 17.69400 8.52800 23.29100 # H1559 + 1560 520 2 0.42380 16.20800 9.15200 23.81500 # H1560 + 1561 521 1 -0.84760 7.85000 21.48800 10.10000 # O1561 + 1562 521 2 0.42380 7.39300 22.12800 10.71300 # H1562 + 1563 521 2 0.42380 8.17000 22.06900 9.27900 # H1563 + 1564 522 1 -0.84760 0.06000 3.51400 22.63100 # O1564 + 1565 522 2 0.42380 -0.37000 3.37400 23.54300 # H1565 + 1566 522 2 0.42380 0.70500 2.71700 22.62500 # H1566 + 1567 523 1 -0.84760 28.88200 27.38500 27.81000 # O1567 + 1568 523 2 0.42380 28.99600 28.18200 28.37700 # H1568 + 1569 523 2 0.42380 29.24800 26.67900 28.43100 # H1569 + 1570 524 1 -0.84760 1.14600 20.55500 1.57400 # O1570 + 1571 524 2 0.42380 0.31700 20.90700 1.05800 # H1571 + 1572 524 2 0.42380 1.89300 21.18300 1.48500 # H1572 + 1573 525 1 -0.84760 12.32400 28.67100 23.20500 # O1573 + 1574 525 2 0.42380 13.28800 28.95500 23.32300 # H1574 + 1575 525 2 0.42380 11.99500 29.36700 22.66400 # H1575 + 1576 526 1 -0.84760 0.98100 26.99200 29.83100 # O1576 + 1577 526 2 0.42380 0.93700 26.01200 30.07900 # H1577 + 1578 526 2 0.42380 0.13700 27.45000 29.96100 # H1578 + 1579 527 1 -0.84760 6.68500 1.77700 16.64300 # O1579 + 1580 527 2 0.42380 6.51500 2.60600 16.23600 # H1580 + 1581 527 2 0.42380 7.55500 1.68500 17.16100 # H1581 + 1582 528 1 -0.84760 1.73400 3.69500 27.76300 # O1582 + 1583 528 2 0.42380 2.34300 3.09000 28.39600 # H1583 + 1584 528 2 0.42380 1.32100 4.44500 28.34700 # H1584 + 1585 529 1 -0.84760 26.37900 13.23100 25.82200 # O1585 + 1586 529 2 0.42380 27.03100 14.02100 25.89600 # H1586 + 1587 529 2 0.42380 26.63500 12.64800 26.62300 # H1587 + 1588 530 1 -0.84760 25.90900 2.83400 7.77700 # O1588 + 1589 530 2 0.42380 26.74300 2.32000 7.97900 # H1589 + 1590 530 2 0.42380 25.68400 3.44900 8.59800 # H1590 + 1591 531 1 -0.84760 3.59100 1.74900 28.26500 # O1591 + 1592 531 2 0.42380 4.55500 2.09700 28.49900 # H1592 + 1593 531 2 0.42380 3.29500 2.13100 27.36500 # H1593 + 1594 532 1 -0.84760 7.59200 13.94200 22.65200 # O1594 + 1595 532 2 0.42380 8.27100 14.48300 23.29900 # H1595 + 1596 532 2 0.42380 6.66500 14.33300 22.99400 # H1596 + 1597 533 1 -0.84760 15.31700 9.22900 15.36300 # O1597 + 1598 533 2 0.42380 14.65400 9.16500 16.13800 # H1598 + 1599 533 2 0.42380 15.82100 8.32900 15.55000 # H1599 + 1600 534 1 -0.84760 6.28000 29.19600 3.42400 # O1600 + 1601 534 2 0.42380 6.90800 29.45800 2.67700 # H1601 + 1602 534 2 0.42380 5.83100 28.38900 2.98300 # H1602 + 1603 535 1 -0.84760 -0.54700 11.31600 23.78400 # O1603 + 1604 535 2 0.42380 -1.09100 10.85900 24.50600 # H1604 + 1605 535 2 0.42380 -1.26300 11.74200 23.23500 # H1605 + 1606 536 1 -0.84760 18.48100 19.62300 19.59100 # O1606 + 1607 536 2 0.42380 18.81300 18.97800 20.30500 # H1607 + 1608 536 2 0.42380 19.18900 19.62200 18.83900 # H1608 + 1609 537 1 -0.84760 5.17600 25.45100 12.68900 # O1609 + 1610 537 2 0.42380 4.85900 24.53100 12.93600 # H1610 + 1611 537 2 0.42380 6.11500 25.53000 13.09900 # H1611 + 1612 538 1 -0.84760 9.98200 -0.25900 23.19800 # O1612 + 1613 538 2 0.42380 9.97300 0.75600 22.99000 # H1613 + 1614 538 2 0.42380 9.10200 -0.72700 23.53100 # H1614 + 1615 539 1 -0.84760 6.33600 9.61400 1.54300 # O1615 + 1616 539 2 0.42380 6.19300 9.12300 2.47400 # H1616 + 1617 539 2 0.42380 5.40600 9.58400 1.15300 # H1617 + 1618 540 1 -0.84760 26.16600 8.35500 12.93600 # O1618 + 1619 540 2 0.42380 25.78400 7.43100 12.98900 # H1619 + 1620 540 2 0.42380 25.38900 8.69600 12.38600 # H1620 + 1621 541 1 -0.84760 1.52000 12.64700 29.34400 # O1621 + 1622 541 2 0.42380 0.89400 12.32200 30.12700 # H1622 + 1623 541 2 0.42380 1.69700 11.72300 28.95800 # H1623 + 1624 542 1 -0.84760 8.73200 19.72200 7.42000 # O1624 + 1625 542 2 0.42380 8.11400 20.48900 7.15800 # H1625 + 1626 542 2 0.42380 8.06200 18.95900 7.47000 # H1626 + 1627 543 1 -0.84760 15.89200 2.41800 20.26900 # O1627 + 1628 543 2 0.42380 14.98500 2.88300 20.13800 # H1628 + 1629 543 2 0.42380 16.32300 2.03000 19.42200 # H1629 + 1630 544 1 -0.84760 23.63900 27.48000 1.95200 # O1630 + 1631 544 2 0.42380 22.89800 27.63300 2.66900 # H1631 + 1632 544 2 0.42380 23.84000 28.33400 1.42200 # H1632 + 1633 545 1 -0.84760 15.26200 20.42800 0.70500 # O1633 + 1634 545 2 0.42380 15.48500 19.56900 0.15700 # H1634 + 1635 545 2 0.42380 15.22700 19.97500 1.63900 # H1635 + 1636 546 1 -0.84760 17.01100 22.45900 4.46700 # O1636 + 1637 546 2 0.42380 17.83100 22.03600 4.02400 # H1637 + 1638 546 2 0.42380 16.38300 22.92600 3.84900 # H1638 + 1639 547 1 -0.84760 29.37100 15.17500 8.87600 # O1639 + 1640 547 2 0.42380 29.31700 14.19500 8.65400 # H1640 + 1641 547 2 0.42380 29.88200 15.35400 9.76500 # H1641 + 1642 548 1 -0.84760 28.84500 13.35800 21.50700 # O1642 + 1643 548 2 0.42380 28.19200 13.64000 22.24600 # H1643 + 1644 548 2 0.42380 29.76800 13.68400 21.97800 # H1644 + 1645 549 1 -0.84760 1.34100 3.38200 17.78200 # O1645 + 1646 549 2 0.42380 1.08400 3.65500 16.91000 # H1646 + 1647 549 2 0.42380 1.14200 2.38000 17.64900 # H1647 + 1648 550 1 -0.84760 19.33700 10.61800 20.89500 # O1648 + 1649 550 2 0.42380 18.71800 9.98000 20.38500 # H1649 + 1650 550 2 0.42380 19.87100 9.98700 21.49000 # H1650 + 1651 551 1 -0.84760 23.10600 20.60100 10.94400 # O1651 + 1652 551 2 0.42380 22.68600 21.50600 11.17000 # H1652 + 1653 551 2 0.42380 24.06800 20.87900 10.65200 # H1653 + 1654 552 1 -0.84760 6.03500 16.99200 11.67900 # O1654 + 1655 552 2 0.42380 6.02900 16.91100 12.69600 # H1655 + 1656 552 2 0.42380 7.02600 16.87900 11.58200 # H1656 + 1657 553 1 -0.84760 14.94700 21.44300 6.62700 # O1657 + 1658 553 2 0.42380 14.92500 22.43000 6.25800 # H1658 + 1659 553 2 0.42380 15.58100 20.90500 6.05900 # H1659 + 1660 554 1 -0.84760 14.98000 4.90300 7.11400 # O1660 + 1661 554 2 0.42380 15.82400 4.70100 7.63700 # H1661 + 1662 554 2 0.42380 14.34700 4.96400 7.92100 # H1662 + 1663 555 1 -0.84760 20.05200 -0.99600 17.74900 # O1663 + 1664 555 2 0.42380 20.19200 -0.12900 17.18600 # H1664 + 1665 555 2 0.42380 20.89300 -1.06300 18.29900 # H1665 + 1666 556 1 -0.84760 11.85200 4.54000 2.25200 # O1666 + 1667 556 2 0.42380 12.44000 5.36300 2.08600 # H1667 + 1668 556 2 0.42380 11.90700 4.29600 3.22700 # H1668 + 1669 557 1 -0.84760 17.98800 22.11400 20.54600 # O1669 + 1670 557 2 0.42380 17.67100 22.39100 19.61700 # H1670 + 1671 557 2 0.42380 18.24200 21.12100 20.49900 # H1671 + 1672 558 1 -0.84760 3.61300 26.15900 18.97200 # O1672 + 1673 558 2 0.42380 3.64900 26.51100 18.02800 # H1673 + 1674 558 2 0.42380 3.07800 26.89500 19.40700 # H1674 + 1675 559 1 -0.84760 29.72700 15.51600 11.32600 # O1675 + 1676 559 2 0.42380 29.41100 14.63400 11.75400 # H1676 + 1677 559 2 0.42380 29.08400 16.31800 11.43700 # H1677 + 1678 560 1 -0.84760 21.70000 9.16900 18.44000 # O1678 + 1679 560 2 0.42380 21.31600 9.64500 19.23400 # H1679 + 1680 560 2 0.42380 22.73100 9.33200 18.52500 # H1680 + 1681 561 1 -0.84760 9.36300 27.67800 22.83200 # O1681 + 1682 561 2 0.42380 10.18300 27.84700 23.43400 # H1682 + 1683 561 2 0.42380 9.14100 28.62500 22.48900 # H1683 + 1684 562 1 -0.84760 7.20200 4.15200 8.89600 # O1684 + 1685 562 2 0.42380 6.28100 4.29900 9.26200 # H1685 + 1686 562 2 0.42380 7.07300 3.41500 8.14800 # H1686 + 1687 563 1 -0.84760 19.74900 11.57900 0.04800 # O1687 + 1688 563 2 0.42380 20.20600 11.19700 0.83900 # H1688 + 1689 563 2 0.42380 19.59500 12.54200 0.06600 # H1689 + 1690 564 1 -0.84760 1.82800 25.07400 14.50200 # O1690 + 1691 564 2 0.42380 2.07200 25.93600 13.92700 # H1691 + 1692 564 2 0.42380 1.96400 25.33100 15.47900 # H1692 + 1693 565 1 -0.84760 15.39500 13.78000 27.35300 # O1693 + 1694 565 2 0.42380 15.48800 14.31200 28.16700 # H1694 + 1695 565 2 0.42380 16.19800 13.89700 26.76500 # H1695 + 1696 566 1 -0.84760 11.47800 5.90100 21.32000 # O1696 + 1697 566 2 0.42380 11.10500 6.70400 21.76600 # H1697 + 1698 566 2 0.42380 12.11000 5.51400 21.99900 # H1698 + 1699 567 1 -0.84760 3.04600 10.66200 27.52000 # O1699 + 1700 567 2 0.42380 3.89800 10.08100 27.75900 # H1700 + 1701 567 2 0.42380 3.28400 11.62800 27.78000 # H1701 + 1702 568 1 -0.84760 17.51600 16.71200 20.54400 # O1702 + 1703 568 2 0.42380 18.12600 16.00700 20.16800 # H1703 + 1704 568 2 0.42380 17.18100 17.00200 19.67700 # H1704 + 1705 569 1 -0.84760 15.33900 19.82700 19.86000 # O1705 + 1706 569 2 0.42380 16.21900 19.60700 20.24300 # H1706 + 1707 569 2 0.42380 14.67100 19.92500 20.60900 # H1707 + 1708 570 1 -0.84760 14.67200 18.60600 25.48000 # O1708 + 1709 570 2 0.42380 14.99000 18.00700 26.27900 # H1709 + 1710 570 2 0.42380 14.11600 19.33500 25.98600 # H1710 + 1711 571 1 -0.84760 24.92900 24.16600 7.08500 # O1711 + 1712 571 2 0.42380 24.35000 24.04400 6.25700 # H1712 + 1713 571 2 0.42380 25.26500 23.23000 7.22300 # H1713 + 1714 572 1 -0.84760 12.40400 3.51600 7.29300 # O1714 + 1715 572 2 0.42380 12.40400 2.45400 7.21500 # H1715 + 1716 572 2 0.42380 11.84900 3.63600 8.09200 # H1716 + 1717 573 1 -0.84760 25.58900 2.66900 11.46900 # O1717 + 1718 573 2 0.42380 26.00800 1.83000 11.87600 # H1718 + 1719 573 2 0.42380 26.42500 3.17600 11.22200 # H1719 + 1720 574 1 -0.84760 2.77300 5.68000 6.76500 # O1720 + 1721 574 2 0.42380 1.88000 6.04800 6.83700 # H1721 + 1722 574 2 0.42380 3.16700 5.89800 7.64900 # H1722 + 1723 575 1 -0.84760 16.17700 5.49100 1.78900 # O1723 + 1724 575 2 0.42380 16.55900 5.20300 0.90100 # H1724 + 1725 575 2 0.42380 15.14800 5.43800 1.63700 # H1725 + 1726 576 1 -0.84760 13.81100 21.52500 17.30200 # O1726 + 1727 576 2 0.42380 14.43200 21.33700 16.49600 # H1727 + 1728 576 2 0.42380 14.35300 21.02100 18.06500 # H1728 + 1729 577 1 -0.84760 22.00300 19.23800 14.66100 # O1729 + 1730 577 2 0.42380 22.78700 19.26500 14.01200 # H1730 + 1731 577 2 0.42380 21.40800 19.93100 14.44600 # H1731 + 1732 578 1 -0.84760 22.73300 15.82100 1.69000 # O1732 + 1733 578 2 0.42380 23.09700 14.98000 2.20600 # H1733 + 1734 578 2 0.42380 23.60300 16.28600 1.32800 # H1734 + 1735 579 1 -0.84760 10.08200 20.27600 4.78000 # O1735 + 1736 579 2 0.42380 9.07200 20.17000 4.75100 # H1736 + 1737 579 2 0.42380 10.38700 19.46800 4.21400 # H1737 + 1738 580 1 -0.84760 22.50600 11.35600 20.48900 # O1738 + 1739 580 2 0.42380 22.13700 10.75900 21.24700 # H1739 + 1740 580 2 0.42380 23.38900 10.94600 20.18700 # H1740 + 1741 581 1 -0.84760 17.79800 3.60400 21.72000 # O1741 + 1742 581 2 0.42380 16.96900 3.70100 21.11100 # H1742 + 1743 581 2 0.42380 18.50600 3.98000 21.00300 # H1743 + 1744 582 1 -0.84760 27.14600 14.91000 16.23300 # O1744 + 1745 582 2 0.42380 26.21500 14.93400 16.70800 # H1745 + 1746 582 2 0.42380 27.81000 15.16000 16.98800 # H1746 + 1747 583 1 -0.84760 9.19700 23.05800 19.72700 # O1747 + 1748 583 2 0.42380 10.07300 23.46200 19.27300 # H1748 + 1749 583 2 0.42380 8.68200 22.71000 18.95800 # H1749 + 1750 584 1 -0.84760 15.75300 23.65600 23.56400 # O1750 + 1751 584 2 0.42380 16.48200 24.35700 23.34800 # H1751 + 1752 584 2 0.42380 14.94500 24.23900 23.93200 # H1752 + 1753 585 1 -0.84760 10.50700 5.14600 8.78400 # O1753 + 1754 585 2 0.42380 10.14600 4.50100 8.12300 # H1754 + 1755 585 2 0.42380 10.02600 6.03200 8.65200 # H1755 + 1756 586 1 -0.84760 13.66100 19.26900 13.94000 # O1756 + 1757 586 2 0.42380 12.94800 19.02800 13.29400 # H1757 + 1758 586 2 0.42380 14.61700 19.32400 13.55200 # H1758 + 1759 587 1 -0.84760 5.45300 13.15900 17.18000 # O1759 + 1760 587 2 0.42380 6.16700 13.81100 17.30800 # H1760 + 1761 587 2 0.42380 5.01600 13.57000 16.35300 # H1761 + 1762 588 1 -0.84760 10.59700 27.87900 29.62600 # O1762 + 1763 588 2 0.42380 9.90000 28.34900 30.26100 # H1763 + 1764 588 2 0.42380 11.34600 27.39200 30.13900 # H1764 + 1765 589 1 -0.84760 29.41400 0.32500 6.04600 # O1765 + 1766 589 2 0.42380 29.95800 0.06400 5.27200 # H1766 + 1767 589 2 0.42380 29.91600 1.06500 6.42700 # H1767 + 1768 590 1 -0.84760 27.98300 8.36600 15.01800 # O1768 + 1769 590 2 0.42380 28.91000 8.58500 14.76700 # H1769 + 1770 590 2 0.42380 27.34400 8.99000 14.51800 # H1770 + 1771 591 1 -0.84760 28.20700 15.05600 25.54700 # O1771 + 1772 591 2 0.42380 28.07800 15.96700 25.21900 # H1772 + 1773 591 2 0.42380 28.47600 14.66200 24.64300 # H1773 + 1774 592 1 -0.84760 22.33400 15.75800 23.11100 # O1774 + 1775 592 2 0.42380 21.86400 15.13100 22.51800 # H1775 + 1776 592 2 0.42380 22.22300 15.15000 23.92300 # H1776 + 1777 593 1 -0.84760 23.88600 1.10000 13.45000 # O1777 + 1778 593 2 0.42380 24.23200 1.03400 14.40700 # H1778 + 1779 593 2 0.42380 24.34300 0.46000 12.73900 # H1779 + 1780 594 1 -0.84760 7.85100 10.72000 29.97400 # O1780 + 1781 594 2 0.42380 8.53400 9.94800 29.99700 # H1781 + 1782 594 2 0.42380 6.93000 10.30700 29.94400 # H1782 + 1783 595 1 -0.84760 24.37900 19.47800 12.86200 # O1783 + 1784 595 2 0.42380 23.86900 19.92300 12.05700 # H1784 + 1785 595 2 0.42380 24.72500 18.54500 12.60800 # H1785 + 1786 596 1 -0.84760 8.99300 7.80100 10.34700 # O1786 + 1787 596 2 0.42380 9.99700 7.68000 10.39100 # H1787 + 1788 596 2 0.42380 8.73100 8.59600 10.87200 # H1788 + 1789 597 1 -0.84760 20.30200 23.46300 4.91100 # O1789 + 1790 597 2 0.42380 20.23600 23.93100 5.85400 # H1790 + 1791 597 2 0.42380 20.68400 24.26700 4.37200 # H1791 + 1792 598 1 -0.84760 19.80700 12.01600 18.55300 # O1792 + 1793 598 2 0.42380 20.82600 11.98000 18.61000 # H1793 + 1794 598 2 0.42380 19.58400 11.85300 19.56000 # H1794 + 1795 599 1 -0.84760 7.70400 21.14200 17.75300 # O1795 + 1796 599 2 0.42380 7.49400 20.32500 17.20700 # H1796 + 1797 599 2 0.42380 8.60900 21.04000 18.18300 # H1797 + 1798 600 1 -0.84760 20.03700 20.34500 9.75400 # O1798 + 1799 600 2 0.42380 20.81700 20.30800 9.07400 # H1799 + 1800 600 2 0.42380 19.60100 21.27800 9.58700 # H1800 + 1801 601 1 -0.84760 4.53600 10.29600 24.99400 # O1801 + 1802 601 2 0.42380 4.15600 11.01900 25.62200 # H1802 + 1803 601 2 0.42380 4.22900 10.25000 24.09500 # H1803 + 1804 602 1 -0.84760 20.20300 8.66200 2.26500 # O1804 + 1805 602 2 0.42380 21.17600 8.67800 1.89000 # H1805 + 1806 602 2 0.42380 20.07200 7.67300 2.16600 # H1806 + 1807 603 1 -0.84760 4.48000 20.89100 23.42100 # O1807 + 1808 603 2 0.42380 3.86700 20.27400 23.90400 # H1808 + 1809 603 2 0.42380 5.34700 20.73000 23.80300 # H1809 + 1810 604 1 -0.84760 -0.79400 13.79100 3.31000 # O1810 + 1811 604 2 0.42380 -1.21400 12.91900 3.18900 # H1811 + 1812 604 2 0.42380 -0.59700 13.75300 4.34300 # H1812 + 1813 605 1 -0.84760 16.63200 24.97200 6.11700 # O1813 + 1814 605 2 0.42380 16.24200 24.04600 6.11900 # H1814 + 1815 605 2 0.42380 16.13200 25.48200 6.83100 # H1815 + 1816 606 1 -0.84760 12.84600 14.23600 26.88500 # O1816 + 1817 606 2 0.42380 12.95400 13.25800 26.58000 # H1817 + 1818 606 2 0.42380 13.84900 14.46600 26.93300 # H1818 + 1819 607 1 -0.84760 8.91300 28.57900 16.66400 # O1819 + 1820 607 2 0.42380 9.83600 28.95000 16.89200 # H1820 + 1821 607 2 0.42380 8.60100 27.82600 17.23400 # H1821 + 1822 608 1 -0.84760 4.73900 17.66800 21.47000 # O1822 + 1823 608 2 0.42380 5.43000 17.54300 20.75500 # H1823 + 1824 608 2 0.42380 4.05800 18.20600 21.02000 # H1824 + 1825 609 1 -0.84760 22.72000 14.32000 18.24400 # O1825 + 1826 609 2 0.42380 21.75500 14.16700 18.09800 # H1826 + 1827 609 2 0.42380 23.11800 13.42600 18.50500 # H1827 + 1828 610 1 -0.84760 27.30700 0.98900 21.65200 # O1828 + 1829 610 2 0.42380 27.11700 0.68300 20.71800 # H1829 + 1830 610 2 0.42380 28.22900 0.70400 21.89600 # H1830 + 1831 611 1 -0.84760 12.03700 13.03000 6.86600 # O1831 + 1832 611 2 0.42380 12.97800 12.78900 7.29300 # H1832 + 1833 611 2 0.42380 11.91000 12.28200 6.25600 # H1833 + 1834 612 1 -0.84760 27.48000 24.59700 4.56500 # O1834 + 1835 612 2 0.42380 27.99100 24.89700 5.40600 # H1835 + 1836 612 2 0.42380 26.47500 24.85300 4.64600 # H1836 + 1837 613 1 -0.84760 12.63200 12.30900 19.19100 # O1837 + 1838 613 2 0.42380 11.75700 12.17800 19.61400 # H1838 + 1839 613 2 0.42380 12.38700 12.44000 18.23500 # H1839 + 1840 614 1 -0.84760 0.49800 4.06900 6.11100 # O1840 + 1841 614 2 0.42380 1.47900 3.78500 6.19400 # H1841 + 1842 614 2 0.42380 0.08100 4.01700 7.01900 # H1842 + 1843 615 1 -0.84760 3.37300 23.46700 13.07800 # O1843 + 1844 615 2 0.42380 3.07200 24.19300 12.42400 # H1844 + 1845 615 2 0.42380 2.92700 23.89600 13.86000 # H1845 + 1846 616 1 -0.84760 29.44500 25.39100 29.60400 # O1846 + 1847 616 2 0.42380 28.81600 25.69900 30.25100 # H1847 + 1848 616 2 0.42380 29.11000 24.96700 28.69700 # H1848 + 1849 617 1 -0.84760 9.04800 23.00000 24.32700 # O1849 + 1850 617 2 0.42380 8.86800 23.84500 24.87600 # H1850 + 1851 617 2 0.42380 9.56500 23.11000 23.51100 # H1851 + 1852 618 1 -0.84760 11.70500 6.73500 17.70600 # O1852 + 1853 618 2 0.42380 12.28500 6.44200 18.51700 # H1853 + 1854 618 2 0.42380 12.00300 6.01000 16.99600 # H1854 + 1855 619 1 -0.84760 5.41100 11.28000 21.91600 # O1855 + 1856 619 2 0.42380 5.59900 10.86900 20.90900 # H1856 + 1857 619 2 0.42380 6.28800 11.07700 22.44500 # H1857 + 1858 620 1 -0.84760 21.54600 14.16700 0.21200 # O1858 + 1859 620 2 0.42380 21.16100 13.58400 0.94600 # H1859 + 1860 620 2 0.42380 22.07400 14.87300 0.70100 # H1860 + 1861 621 1 -0.84760 26.64900 18.89600 10.73100 # O1861 + 1862 621 2 0.42380 26.38700 18.65600 11.61700 # H1862 + 1863 621 2 0.42380 26.76700 18.11000 10.22400 # H1863 + 1864 622 1 -0.84760 22.30600 0.74100 7.56700 # O1864 + 1865 622 2 0.42380 21.52400 1.32400 7.87000 # H1865 + 1866 622 2 0.42380 23.09500 1.13300 8.10200 # H1866 + 1867 623 1 -0.84760 18.77200 5.39900 28.79900 # O1867 + 1868 623 2 0.42380 18.08100 4.69100 29.06400 # H1868 + 1869 623 2 0.42380 18.14500 6.17400 28.64200 # H1869 + 1870 624 1 -0.84760 -0.22200 15.25500 23.14000 # O1870 + 1871 624 2 0.42380 0.25800 15.29900 22.23100 # H1871 + 1872 624 2 0.42380 0.07500 16.16500 23.55300 # H1872 + 1873 625 1 -0.84760 10.89700 17.61800 15.00500 # O1873 + 1874 625 2 0.42380 11.76800 17.59100 14.50900 # H1874 + 1875 625 2 0.42380 11.13100 17.97600 15.91500 # H1875 + 1876 626 1 -0.84760 5.31400 21.75700 11.67100 # O1876 + 1877 626 2 0.42380 5.36800 21.97300 12.55700 # H1877 + 1878 626 2 0.42380 5.41100 22.58500 11.23400 # H1878 + 1879 627 1 -0.84760 23.44300 22.96800 3.19800 # O1879 + 1880 627 2 0.42380 23.04000 23.33700 2.35600 # H1880 + 1881 627 2 0.42380 23.93200 22.18200 2.77500 # H1881 + 1882 628 1 -0.84760 25.28400 17.14300 27.44500 # O1882 + 1883 628 2 0.42380 24.70100 17.03000 28.28200 # H1883 + 1884 628 2 0.42380 24.64800 17.61900 26.83200 # H1884 + 1885 629 1 -0.84760 26.65400 3.82400 27.02600 # O1885 + 1886 629 2 0.42380 26.20600 3.53400 26.13500 # H1886 + 1887 629 2 0.42380 25.79300 4.02500 27.60000 # H1887 + 1888 630 1 -0.84760 19.16200 15.67800 10.32100 # O1888 + 1889 630 2 0.42380 19.77100 16.02000 9.59300 # H1889 + 1890 630 2 0.42380 19.16500 16.16900 11.16600 # H1890 + 1891 631 1 -0.84760 27.70400 12.60300 -0.34200 # O1891 + 1892 631 2 0.42380 27.97300 13.58300 -0.54300 # H1892 + 1893 631 2 0.42380 27.61100 12.17100 -1.29500 # H1893 + 1894 632 1 -0.84760 1.17600 21.82200 11.66500 # O1894 + 1895 632 2 0.42380 1.42500 21.09800 12.32700 # H1895 + 1896 632 2 0.42380 0.99000 22.57800 12.35900 # H1896 + 1897 633 1 -0.84760 -0.71000 18.00300 22.82400 # O1897 + 1898 633 2 0.42380 -0.34300 18.92200 23.06400 # H1898 + 1899 633 2 0.42380 -1.57500 18.15700 22.29600 # H1899 + 1900 634 1 -0.84760 21.16000 22.09300 2.65100 # O1900 + 1901 634 2 0.42380 21.77400 21.30800 2.42500 # H1901 + 1902 634 2 0.42380 20.71100 21.82100 3.46300 # H1902 + 1903 635 1 -0.84760 5.96000 -0.54800 17.77200 # O1903 + 1904 635 2 0.42380 6.12100 0.41500 17.41400 # H1904 + 1905 635 2 0.42380 5.22100 -0.59300 18.47600 # H1905 + 1906 636 1 -0.84760 17.11800 4.29100 17.54400 # O1906 + 1907 636 2 0.42380 16.98800 3.52500 18.21000 # H1907 + 1908 636 2 0.42380 17.30000 4.00300 16.56900 # H1908 + 1909 637 1 -0.84760 0.93400 23.30900 23.29900 # O1909 + 1910 637 2 0.42380 0.28800 24.10500 23.16000 # H1910 + 1911 637 2 0.42380 0.70200 22.38100 22.84900 # H1911 + 1912 638 1 -0.84760 19.73200 9.67500 26.94400 # O1912 + 1913 638 2 0.42380 19.27100 10.19500 27.67700 # H1913 + 1914 638 2 0.42380 20.75700 9.68400 27.07100 # H1914 + 1915 639 1 -0.84760 22.17200 -0.58400 22.45600 # O1915 + 1916 639 2 0.42380 21.61000 -0.46900 23.30900 # H1916 + 1917 639 2 0.42380 23.12100 -0.79600 22.77400 # H1917 + 1918 640 1 -0.84760 11.21700 22.37800 22.31500 # O1918 + 1919 640 2 0.42380 11.47000 22.40000 21.36200 # H1919 + 1920 640 2 0.42380 11.39400 23.32300 22.60600 # H1920 + 1921 641 1 -0.84760 7.18900 29.48300 24.33500 # O1921 + 1922 641 2 0.42380 7.52700 29.13400 25.18700 # H1922 + 1923 641 2 0.42380 6.29000 29.74100 24.78900 # H1923 + 1924 642 1 -0.84760 21.71400 1.70700 27.35900 # O1924 + 1925 642 2 0.42380 20.92800 1.86900 28.01200 # H1925 + 1926 642 2 0.42380 22.55400 1.99200 27.83900 # H1926 + 1927 643 1 -0.84760 1.73600 9.28600 17.29200 # O1927 + 1928 643 2 0.42380 0.93500 8.99000 16.69900 # H1928 + 1929 643 2 0.42380 1.85200 8.54800 17.93100 # H1929 + 1930 644 1 -0.84760 2.52400 19.65100 29.36500 # O1930 + 1931 644 2 0.42380 2.62800 20.03500 30.28900 # H1931 + 1932 644 2 0.42380 2.22400 18.68000 29.54500 # H1932 + 1933 645 1 -0.84760 19.07900 2.71800 23.99400 # O1933 + 1934 645 2 0.42380 19.45500 3.57100 24.35100 # H1934 + 1935 645 2 0.42380 18.48200 3.02000 23.26300 # H1935 + 1936 646 1 -0.84760 16.52300 0.10800 29.68600 # O1936 + 1937 646 2 0.42380 15.53000 0.23400 29.70700 # H1937 + 1938 646 2 0.42380 16.81900 -0.87000 29.84600 # H1938 + 1939 647 1 -0.84760 8.02200 1.91400 25.66800 # O1939 + 1940 647 2 0.42380 8.20700 2.49500 26.41500 # H1940 + 1941 647 2 0.42380 8.37100 1.06900 25.91100 # H1941 + 1942 648 1 -0.84760 9.14200 19.99600 14.37100 # O1942 + 1943 648 2 0.42380 9.84400 19.26700 14.18600 # H1943 + 1944 648 2 0.42380 9.72500 20.72300 14.75800 # H1944 + 1945 649 1 -0.84760 23.47000 -0.20900 2.08800 # O1945 + 1946 649 2 0.42380 23.85900 -0.40600 3.00500 # H1946 + 1947 649 2 0.42380 23.95700 0.65000 1.71100 # H1947 + 1948 650 1 -0.84760 5.52300 8.09700 23.48400 # O1948 + 1949 650 2 0.42380 6.19600 7.51400 23.14200 # H1949 + 1950 650 2 0.42380 5.43500 8.79100 22.79800 # H1950 + 1951 651 1 -0.84760 2.62600 16.75000 10.24000 # O1951 + 1952 651 2 0.42380 2.70600 17.32700 11.12900 # H1952 + 1953 651 2 0.42380 2.95900 15.82600 10.49100 # H1953 + 1954 652 1 -0.84760 11.19100 16.79700 26.60100 # O1954 + 1955 652 2 0.42380 11.92700 16.07000 26.47100 # H1955 + 1956 652 2 0.42380 10.82100 17.24400 25.73600 # H1956 + 1957 653 1 -0.84760 -0.48700 25.51900 17.05000 # O1957 + 1958 653 2 0.42380 0.20200 24.74700 17.04600 # H1958 + 1959 653 2 0.42380 -0.03700 26.41000 17.18200 # H1959 + 1960 654 1 -0.84760 5.73400 4.34100 16.50900 # O1960 + 1961 654 2 0.42380 5.54000 5.28500 16.76600 # H1961 + 1962 654 2 0.42380 4.98100 3.72600 16.81300 # H1962 + 1963 655 1 -0.84760 21.92600 5.03600 25.65800 # O1963 + 1964 655 2 0.42380 22.19600 4.70100 24.73700 # H1964 + 1965 655 2 0.42380 21.33700 4.28900 26.14200 # H1965 + 1966 656 1 -0.84760 21.02500 17.42000 17.74300 # O1966 + 1967 656 2 0.42380 20.79000 16.47600 17.94800 # H1967 + 1968 656 2 0.42380 20.95100 17.40600 16.73200 # H1968 + 1969 657 1 -0.84760 5.03800 7.69900 7.73600 # O1969 + 1970 657 2 0.42380 4.30100 8.08800 7.11900 # H1970 + 1971 657 2 0.42380 4.79300 7.91400 8.67800 # H1971 + 1972 658 1 -0.84760 1.44200 5.67000 20.84000 # O1972 + 1973 658 2 0.42380 1.55200 4.82000 20.29900 # H1973 + 1974 658 2 0.42380 0.46000 5.92300 20.72800 # H1974 + 1975 659 1 -0.84760 24.06400 12.94600 2.13700 # O1975 + 1976 659 2 0.42380 24.62100 13.66400 2.60700 # H1976 + 1977 659 2 0.42380 24.82000 12.35200 1.90600 # H1977 + 1978 660 1 -0.84760 2.56700 3.72000 0.18100 # O1978 + 1979 660 2 0.42380 1.70100 4.12400 -0.12600 # H1979 + 1980 660 2 0.42380 2.82500 4.04200 1.07800 # H1980 + 1981 661 1 -0.84760 -0.44700 18.58700 2.12200 # O1981 + 1982 661 2 0.42380 -1.24400 18.67000 1.57800 # H1982 + 1983 661 2 0.42380 0.27000 19.27700 1.88700 # H1983 + 1984 662 1 -0.84760 1.90300 5.38700 13.80700 # O1984 + 1985 662 2 0.42380 1.38900 6.18700 13.51700 # H1985 + 1986 662 2 0.42380 2.19500 5.12600 12.89400 # H1986 + 1987 663 1 -0.84760 18.77800 13.20600 28.18900 # O1987 + 1988 663 2 0.42380 17.91900 13.64100 27.85300 # H1988 + 1989 663 2 0.42380 19.56500 13.79800 27.80900 # H1989 + 1990 664 1 -0.84760 23.21900 4.65900 0.68700 # O1990 + 1991 664 2 0.42380 24.08900 5.05700 0.94000 # H1991 + 1992 664 2 0.42380 22.77600 5.22500 -0.01700 # H1992 + 1993 665 1 -0.84760 -0.08900 26.08200 26.11000 # O1993 + 1994 665 2 0.42380 -0.05800 25.03500 26.12000 # H1994 + 1995 665 2 0.42380 -0.87900 26.39100 25.57400 # H1995 + 1996 666 1 -0.84760 27.84000 27.57100 0.25400 # O1996 + 1997 666 2 0.42380 27.81700 26.64200 0.75400 # H1997 + 1998 666 2 0.42380 26.96200 28.06900 0.63600 # H1998 + 1999 667 1 -0.84760 16.24000 24.30800 20.74600 # O1999 + 2000 667 2 0.42380 16.50500 23.30200 20.84600 # H2000 + 2001 667 2 0.42380 15.27500 24.30800 21.02500 # H2001 + 2002 668 1 -0.84760 29.19000 12.26700 5.28000 # O2002 + 2003 668 2 0.42380 30.00800 11.72600 5.55300 # H2003 + 2004 668 2 0.42380 28.92900 11.83600 4.41100 # H2004 + 2005 669 1 -0.84760 29.74400 9.66200 13.37300 # O2005 + 2006 669 2 0.42380 29.73700 10.38500 14.12300 # H2006 + 2007 669 2 0.42380 30.21400 10.08600 12.56700 # H2007 + 2008 670 1 -0.84760 1.60800 10.91900 22.00000 # O2008 + 2009 670 2 0.42380 2.53100 11.33100 22.12900 # H2009 + 2010 670 2 0.42380 1.05700 10.98000 22.88500 # H2010 + 2011 671 1 -0.84760 18.57000 25.31600 25.79400 # O2011 + 2012 671 2 0.42380 18.52700 24.32700 25.73000 # H2012 + 2013 671 2 0.42380 18.29500 25.74400 24.86000 # H2013 + 2014 672 1 -0.84760 0.14800 2.78100 25.53200 # O2014 + 2015 672 2 0.42380 0.00400 3.72700 25.64800 # H2015 + 2016 672 2 0.42380 1.02400 2.44400 25.86700 # H2016 + 2017 673 1 -0.84760 3.56600 13.36300 28.05200 # O2017 + 2018 673 2 0.42380 3.93200 14.24500 28.48500 # H2018 + 2019 673 2 0.42380 2.76100 13.22000 28.68700 # H2019 + 2020 674 1 -0.84760 28.31900 16.08400 19.28600 # O2020 + 2021 674 2 0.42380 28.69600 15.42400 19.97700 # H2021 + 2022 674 2 0.42380 28.27600 17.06100 19.68400 # H2022 + 2023 675 1 -0.84760 23.17300 30.05100 16.60800 # O2023 + 2024 675 2 0.42380 23.11900 29.01600 16.71800 # H2024 + 2025 675 2 0.42380 22.35500 30.20300 16.00000 # H2025 + 2026 676 1 -0.84760 1.30000 5.69800 24.43900 # O2026 + 2027 676 2 0.42380 0.63300 5.47800 23.74600 # H2027 + 2028 676 2 0.42380 2.08700 6.17600 23.92400 # H2028 + 2029 677 1 -0.84760 1.42000 -0.07600 26.06900 # O2029 + 2030 677 2 0.42380 1.50800 -1.12100 26.17700 # H2030 + 2031 677 2 0.42380 0.81800 0.05000 26.84600 # H2031 + 2032 678 1 -0.84760 7.05800 7.32500 3.90700 # O2032 + 2033 678 2 0.42380 7.47300 7.81700 4.71900 # H2033 + 2034 678 2 0.42380 7.36200 6.41200 4.09600 # H2034 + 2035 679 1 -0.84760 8.60500 11.27400 14.18600 # O2035 + 2036 679 2 0.42380 8.33400 12.22700 13.93500 # H2036 + 2037 679 2 0.42380 8.75800 10.67300 13.31900 # H2037 + 2038 680 1 -0.84760 21.29500 24.95300 16.15300 # O2038 + 2039 680 2 0.42380 21.19600 23.96400 16.32100 # H2039 + 2040 680 2 0.42380 21.97300 25.14200 16.94800 # H2040 + 2041 681 1 -0.84760 26.80700 13.01900 4.59200 # O2041 + 2042 681 2 0.42380 27.58400 12.56500 5.14400 # H2042 + 2043 681 2 0.42380 27.08500 13.93400 5.10700 # H2043 + 2044 682 1 -0.84760 24.38700 1.49700 5.75700 # O2044 + 2045 682 2 0.42380 23.96900 0.58400 5.99000 # H2045 + 2046 682 2 0.42380 25.05300 1.76300 6.39600 # H2046 + 2047 683 1 -0.84760 4.71700 25.48400 26.84500 # O2047 + 2048 683 2 0.42380 4.31700 26.24600 27.32200 # H2048 + 2049 683 2 0.42380 4.37000 24.65700 27.28600 # H2049 + 2050 684 1 -0.84760 25.27600 16.20800 18.59800 # O2050 + 2051 684 2 0.42380 25.56200 16.12600 19.54300 # H2051 + 2052 684 2 0.42380 24.50400 15.60800 18.41800 # H2052 + 2053 685 1 -0.84760 11.03700 14.66000 0.63800 # O2053 + 2054 685 2 0.42380 10.83700 14.73300 -0.35700 # H2054 + 2055 685 2 0.42380 11.06500 13.68600 0.81800 # H2055 + 2056 686 1 -0.84760 25.03400 19.44600 19.16600 # O2056 + 2057 686 2 0.42380 24.05600 19.21800 18.91100 # H2057 + 2058 686 2 0.42380 25.01900 20.37000 18.84000 # H2058 + 2059 687 1 -0.84760 12.16800 4.75800 15.85200 # O2059 + 2060 687 2 0.42380 11.80000 4.04200 16.34200 # H2060 + 2061 687 2 0.42380 11.38700 5.17800 15.35600 # H2061 + 2062 688 1 -0.84760 24.08400 19.84100 16.26600 # O2062 + 2063 688 2 0.42380 24.68200 19.09500 16.57300 # H2063 + 2064 688 2 0.42380 23.32700 19.51500 15.77800 # H2064 + 2065 689 1 -0.84760 3.21400 8.80100 6.31300 # O2065 + 2066 689 2 0.42380 3.95200 8.95100 5.60900 # H2066 + 2067 689 2 0.42380 3.08200 9.67400 6.81500 # H2067 + 2068 690 1 -0.84760 1.95700 14.14100 8.85600 # O2068 + 2069 690 2 0.42380 1.69300 13.55800 9.63800 # H2069 + 2070 690 2 0.42380 1.71200 15.11200 9.09500 # H2070 + 2071 691 1 -0.84760 28.36400 0.14300 14.57400 # O2071 + 2072 691 2 0.42380 28.43900 -0.85100 14.44700 # H2072 + 2073 691 2 0.42380 28.55000 0.23800 15.60900 # H2073 + 2074 692 1 -0.84760 13.02400 22.22100 25.78100 # O2074 + 2075 692 2 0.42380 12.32600 21.85900 25.13800 # H2075 + 2076 692 2 0.42380 12.91600 21.77900 26.66000 # H2076 + 2077 693 1 -0.84760 19.23800 17.50500 29.03900 # O2077 + 2078 693 2 0.42380 19.61700 18.37400 28.63800 # H2078 + 2079 693 2 0.42380 18.97800 16.84100 28.29300 # H2079 + 2080 694 1 -0.84760 20.90500 27.74300 6.43600 # O2080 + 2081 694 2 0.42380 21.06000 27.37400 5.53500 # H2081 + 2082 694 2 0.42380 20.46100 28.57700 6.30200 # H2082 + 2083 695 1 -0.84760 9.97300 0.17100 1.97500 # O2083 + 2084 695 2 0.42380 10.51400 -0.63400 1.74000 # H2084 + 2085 695 2 0.42380 9.03200 -0.04200 2.26900 # H2085 + 2086 696 1 -0.84760 26.75400 14.96000 22.82600 # O2086 + 2087 696 2 0.42380 26.25400 14.87300 21.96100 # H2087 + 2088 696 2 0.42380 26.42300 15.50800 23.58200 # H2088 + 2089 697 1 -0.84760 5.71300 7.36000 16.36000 # O2089 + 2090 697 2 0.42380 5.93400 6.69200 17.06200 # H2090 + 2091 697 2 0.42380 5.57600 8.28600 16.80300 # H2091 + 2092 698 1 -0.84760 3.23300 2.65400 15.49000 # O2092 + 2093 698 2 0.42380 3.45700 2.26800 16.36900 # H2093 + 2094 698 2 0.42380 2.97600 3.56900 15.68500 # H2094 + 2095 699 1 -0.84760 15.03200 12.36000 3.08600 # O2095 + 2096 699 2 0.42380 15.82300 12.77100 3.55700 # H2096 + 2097 699 2 0.42380 14.73200 13.04800 2.43600 # H2097 + 2098 700 1 -0.84760 16.15000 24.98600 0.48600 # O2098 + 2099 700 2 0.42380 15.77800 24.17900 0.09600 # H2099 + 2100 700 2 0.42380 16.78100 25.26600 -0.23000 # H2100 + 2101 701 1 -0.84760 14.43800 7.83800 11.39700 # O2101 + 2102 701 2 0.42380 13.90400 7.24100 12.09000 # H2102 + 2103 701 2 0.42380 14.75200 8.69500 11.95200 # H2103 + 2104 702 1 -0.84760 0.99700 19.52600 18.22200 # O2104 + 2105 702 2 0.42380 1.95800 19.21500 18.40400 # H2105 + 2106 702 2 0.42380 0.69600 19.79400 19.08200 # H2106 + 2107 703 1 -0.84760 16.30600 17.56600 27.41500 # O2107 + 2108 703 2 0.42380 16.05600 16.65700 27.84200 # H2108 + 2109 703 2 0.42380 17.31900 17.77000 27.19500 # H2109 + 2110 704 1 -0.84760 18.94300 28.33100 29.18900 # O2110 + 2111 704 2 0.42380 18.70700 28.75200 30.06700 # H2111 + 2112 704 2 0.42380 19.91900 28.21300 29.11500 # H2112 + 2113 705 1 -0.84760 14.84300 1.93100 17.50600 # O2113 + 2114 705 2 0.42380 15.23800 1.06300 17.17300 # H2114 + 2115 705 2 0.42380 13.87600 1.60700 17.40200 # H2115 + 2116 706 1 -0.84760 17.72600 2.28600 8.42300 # O2116 + 2117 706 2 0.42380 16.90200 2.12000 7.84000 # H2117 + 2118 706 2 0.42380 18.42500 1.53000 8.36600 # H2118 + 2119 707 1 -0.84760 6.45800 29.20900 21.46100 # O2119 + 2120 707 2 0.42380 6.76400 28.87500 22.37000 # H2120 + 2121 707 2 0.42380 6.02700 28.47600 20.97400 # H2121 + 2122 708 1 -0.84760 0.46000 15.49500 1.81800 # O2122 + 2123 708 2 0.42380 -0.05500 14.68300 2.09300 # H2123 + 2124 708 2 0.42380 -0.28600 16.04800 1.46200 # H2124 + 2125 709 1 -0.84760 10.36800 19.79400 22.30400 # O2125 + 2126 709 2 0.42380 10.87200 20.66800 22.39900 # H2126 + 2127 709 2 0.42380 10.23800 19.44900 23.24500 # H2127 + 2128 710 1 -0.84760 2.72600 11.89400 6.09600 # O2128 + 2129 710 2 0.42380 3.50100 11.29700 6.28400 # H2129 + 2130 710 2 0.42380 3.08200 12.83400 6.23900 # H2130 + 2131 711 1 -0.84760 22.46300 22.56100 8.61400 # O2131 + 2132 711 2 0.42380 22.93600 21.72300 8.38100 # H2132 + 2133 711 2 0.42380 22.76600 23.35100 8.09200 # H2133 + 2134 712 1 -0.84760 12.33800 -0.14000 26.01900 # O2134 + 2135 712 2 0.42380 13.13100 0.43300 25.78800 # H2135 + 2136 712 2 0.42380 12.47900 -1.01500 25.54800 # H2136 + 2137 713 1 -0.84760 4.18500 3.69700 5.53000 # O2137 + 2138 713 2 0.42380 3.37600 3.45200 4.96800 # H2138 + 2139 713 2 0.42380 3.76700 4.40000 6.19500 # H2139 + 2140 714 1 -0.84760 24.69100 0.47500 8.96300 # O2140 + 2141 714 2 0.42380 24.71100 -0.45800 9.06100 # H2141 + 2142 714 2 0.42380 25.48000 0.71400 9.50500 # H2142 + 2143 715 1 -0.84760 21.53600 27.81900 17.15700 # O2143 + 2144 715 2 0.42380 20.87600 27.80500 16.37600 # H2144 + 2145 715 2 0.42380 21.06500 27.74000 18.01400 # H2145 + 2146 716 1 -0.84760 27.65300 16.88400 29.37400 # O2146 + 2147 716 2 0.42380 26.59900 16.91700 29.45700 # H2147 + 2148 716 2 0.42380 28.09300 16.07300 28.85600 # H2148 + 2149 717 1 -0.84760 1.93200 9.83300 4.00400 # O2149 + 2150 717 2 0.42380 1.96500 8.91200 4.40500 # H2150 + 2151 717 2 0.42380 1.47600 9.72800 3.07500 # H2151 + 2152 718 1 -0.84760 17.88200 28.63900 10.24600 # O2152 + 2153 718 2 0.42380 17.91600 29.51900 9.71400 # H2153 + 2154 718 2 0.42380 17.91500 27.82900 9.57200 # H2154 + 2155 719 1 -0.84760 25.88300 13.38800 19.14400 # O2155 + 2156 719 2 0.42380 26.77300 13.84800 19.39900 # H2156 + 2157 719 2 0.42380 25.10900 13.90300 18.75000 # H2157 + 2158 720 1 -0.84760 4.55800 12.13900 8.04500 # O2158 + 2159 720 2 0.42380 5.34200 12.80700 7.95000 # H2159 + 2160 720 2 0.42380 3.78800 12.68400 8.43400 # H2160 + 2161 721 1 -0.84760 5.39400 5.51200 25.28900 # O2161 + 2162 721 2 0.42380 5.26800 4.54800 25.58300 # H2162 + 2163 721 2 0.42380 5.43400 5.61700 24.27700 # H2163 + 2164 722 1 -0.84760 17.95400 21.11900 1.63900 # O2164 + 2165 722 2 0.42380 18.37700 21.91900 1.25300 # H2165 + 2166 722 2 0.42380 16.89300 21.23500 1.68800 # H2166 + 2167 723 1 -0.84760 9.57500 10.91500 9.53400 # O2167 + 2168 723 2 0.42380 10.34600 11.30200 9.99100 # H2168 + 2169 723 2 0.42380 10.03600 10.55100 8.69200 # H2169 + 2170 724 1 -0.84760 21.95700 13.22200 15.14600 # O2170 + 2171 724 2 0.42380 21.94000 14.04700 15.78600 # H2171 + 2172 724 2 0.42380 21.12000 12.60400 15.34100 # H2172 + 2173 725 1 -0.84760 19.22700 18.06900 25.35300 # O2173 + 2174 725 2 0.42380 19.31400 19.05000 25.55300 # H2174 + 2175 725 2 0.42380 19.25700 18.07200 24.41100 # H2175 + 2176 726 1 -0.84760 26.90300 1.16300 2.78400 # O2176 + 2177 726 2 0.42380 26.91300 0.15600 2.82300 # H2177 + 2178 726 2 0.42380 26.47500 1.50100 3.62800 # H2178 + 2179 727 1 -0.84760 8.12300 1.10700 4.21900 # O2179 + 2180 727 2 0.42380 7.97900 2.05800 4.07400 # H2180 + 2181 727 2 0.42380 8.62800 0.91100 5.07200 # H2181 + 2182 728 1 -0.84760 24.55400 2.42900 2.15600 # O2182 + 2183 728 2 0.42380 24.95200 2.40500 1.21700 # H2183 + 2184 728 2 0.42380 23.53700 2.37900 2.13500 # H2184 + 2185 729 1 -0.84760 23.25000 11.77400 8.41300 # O2185 + 2186 729 2 0.42380 22.37900 11.33200 8.55600 # H2186 + 2187 729 2 0.42380 23.91500 11.06400 8.31400 # H2187 + 2188 730 1 -0.84760 29.09400 12.51300 27.75300 # O2188 + 2189 730 2 0.42380 29.85100 12.07700 28.19800 # H2189 + 2190 730 2 0.42380 29.45400 13.32300 27.29400 # H2190 + 2191 731 1 -0.84760 28.72900 27.85500 25.34100 # O2191 + 2192 731 2 0.42380 28.50100 28.78200 25.87300 # H2192 + 2193 731 2 0.42380 28.82900 27.15400 26.09000 # H2193 + 2194 732 1 -0.84760 0.96000 16.58500 28.82500 # O2194 + 2195 732 2 0.42380 1.82200 16.24500 29.29200 # H2195 + 2196 732 2 0.42380 0.80000 15.76100 28.17800 # H2196 + 2197 733 1 -0.84760 8.23700 22.27700 1.83900 # O2197 + 2198 733 2 0.42380 8.66700 21.68400 2.53900 # H2198 + 2199 733 2 0.42380 8.38500 23.22200 2.23000 # H2199 + 2200 734 1 -0.84760 17.67200 18.47700 1.64000 # O2200 + 2201 734 2 0.42380 17.45900 19.48000 1.75900 # H2201 + 2202 734 2 0.42380 18.26800 18.28800 2.40200 # H2202 + 2203 735 1 -0.84760 29.62700 8.19700 28.35600 # O2203 + 2204 735 2 0.42380 29.30200 7.65400 27.52200 # H2204 + 2205 735 2 0.42380 30.68500 8.33600 28.20800 # H2205 + 2206 736 1 -0.84760 25.89200 18.12600 16.47200 # O2206 + 2207 736 2 0.42380 26.85700 18.04500 16.73700 # H2207 + 2208 736 2 0.42380 25.44400 17.33500 16.92100 # H2208 + 2209 737 1 -0.84760 18.13100 5.55400 24.78700 # O2209 + 2210 737 2 0.42380 17.46000 5.35000 24.08100 # H2210 + 2211 737 2 0.42380 17.90600 6.55500 25.03600 # H2211 + 2212 738 1 -0.84760 10.08500 11.61900 23.61800 # O2212 + 2213 738 2 0.42380 10.03200 10.74100 24.08500 # H2213 + 2214 738 2 0.42380 9.22900 11.69100 23.19700 # H2214 + 2215 739 1 -0.84760 14.30600 12.17100 15.93200 # O2215 + 2216 739 2 0.42380 14.08000 13.09100 15.44600 # H2216 + 2217 739 2 0.42380 14.24100 11.42100 15.18100 # H2217 + 2218 740 1 -0.84760 8.81000 14.19300 12.51200 # O2218 + 2219 740 2 0.42380 9.49000 14.04600 11.86000 # H2219 + 2220 740 2 0.42380 8.98900 15.15300 12.85600 # H2220 + 2221 741 1 -0.84760 14.78800 18.96800 16.39400 # O2221 + 2222 741 2 0.42380 13.79800 19.21900 16.30600 # H2222 + 2223 741 2 0.42380 14.91100 18.26900 15.65900 # H2223 + 2224 742 1 -0.84760 25.62000 23.70600 9.91100 # O2224 + 2225 742 2 0.42380 26.30400 23.90600 9.20200 # H2225 + 2226 742 2 0.42380 26.18500 23.66700 10.80600 # H2226 + 2227 743 1 -0.84760 22.87900 25.85800 13.06000 # O2227 + 2228 743 2 0.42380 22.57500 25.82100 14.01500 # H2228 + 2229 743 2 0.42380 22.38200 26.65800 12.72100 # H2229 + 2230 744 1 -0.84760 25.45900 28.98700 10.22500 # O2230 + 2231 744 2 0.42380 24.83800 28.34900 10.68800 # H2231 + 2232 744 2 0.42380 25.29000 28.91700 9.24400 # H2232 + 2233 745 1 -0.84760 17.35500 13.40700 8.81500 # O2233 + 2234 745 2 0.42380 17.28700 12.39100 8.92400 # H2234 + 2235 745 2 0.42380 17.99500 13.66200 9.54400 # H2235 + 2236 746 1 -0.84760 0.27800 7.20600 12.23400 # O2236 + 2237 746 2 0.42380 0.51500 8.16300 12.44300 # H2237 + 2238 746 2 0.42380 -0.68300 7.19400 11.95700 # H2238 + 2239 747 1 -0.84760 4.29000 1.99600 8.57700 # O2239 + 2240 747 2 0.42380 4.35100 1.99000 9.60900 # H2240 + 2241 747 2 0.42380 5.18600 1.78900 8.26700 # H2241 + 2242 748 1 -0.84760 28.20800 9.24900 10.44200 # O2242 + 2243 748 2 0.42380 27.36600 8.91200 9.90900 # H2243 + 2244 748 2 0.42380 27.91800 9.80900 11.22500 # H2244 + 2245 749 1 -0.84760 0.19800 10.32300 6.06600 # O2245 + 2246 749 2 0.42380 0.56300 9.43400 5.77200 # H2246 + 2247 749 2 0.42380 0.96300 11.02800 5.96400 # H2247 + 2248 750 1 -0.84760 28.52500 23.77100 20.34400 # O2248 + 2249 750 2 0.42380 27.57300 23.39600 20.36500 # H2249 + 2250 750 2 0.42380 28.50700 24.47300 19.56900 # H2250 + 2251 751 1 -0.84760 -0.59000 11.34800 -0.43000 # O2251 + 2252 751 2 0.42380 -0.47400 10.54200 -1.04400 # H2252 + 2253 751 2 0.42380 -1.46200 11.21200 0.06500 # H2253 + 2254 752 1 -0.84760 9.11900 4.02500 29.65600 # O2254 + 2255 752 2 0.42380 9.59700 3.29400 30.29600 # H2255 + 2256 752 2 0.42380 8.32200 4.28500 30.28800 # H2256 + 2257 753 1 -0.84760 16.63100 16.03300 2.70800 # O2257 + 2258 753 2 0.42380 16.15100 16.86900 2.38500 # H2258 + 2259 753 2 0.42380 17.28800 16.41900 3.39800 # H2259 + 2260 754 1 -0.84760 17.56900 7.61700 28.47100 # O2260 + 2261 754 2 0.42380 17.00200 8.17300 27.84300 # H2261 + 2262 754 2 0.42380 18.09300 8.34300 28.92900 # H2262 + 2263 755 1 -0.84760 6.78000 9.43800 9.19300 # O2263 + 2264 755 2 0.42380 6.99800 8.50200 9.12900 # H2264 + 2265 755 2 0.42380 6.74800 9.98600 8.39100 # H2265 + 2266 756 1 -0.84760 23.70200 16.38200 29.42700 # O2266 + 2267 756 2 0.42380 23.70300 15.86500 30.24000 # H2267 + 2268 756 2 0.42380 23.07000 17.10000 29.51000 # H2268 + 2269 757 1 -0.84760 7.27700 24.84000 27.49900 # O2269 + 2270 757 2 0.42380 6.86700 24.80300 26.56800 # H2270 + 2271 757 2 0.42380 7.77900 23.95200 27.60600 # H2271 + 2272 758 1 -0.84760 29.17300 6.54900 10.39700 # O2272 + 2273 758 2 0.42380 29.60000 7.08900 9.67700 # H2273 + 2274 758 2 0.42380 28.46600 7.27800 10.66900 # H2274 + 2275 759 1 -0.84760 27.49400 12.41100 9.87300 # O2275 + 2276 759 2 0.42380 27.65900 12.10800 10.86300 # H2276 + 2277 759 2 0.42380 27.58300 11.56500 9.30100 # H2277 + 2278 760 1 -0.84760 20.24700 25.57400 18.72900 # O2278 + 2279 760 2 0.42380 19.90600 26.05400 17.85700 # H2279 + 2280 760 2 0.42380 20.22100 24.58600 18.42600 # H2280 + 2281 761 1 -0.84760 16.78400 6.94700 12.26000 # O2281 + 2282 761 2 0.42380 16.08900 6.95400 11.51600 # H2282 + 2283 761 2 0.42380 16.34900 6.59700 13.07400 # H2283 + 2284 762 1 -0.84760 22.57000 25.63700 0.11600 # O2284 + 2285 762 2 0.42380 23.13600 26.11000 0.80500 # H2285 + 2286 762 2 0.42380 21.64300 25.56400 0.45100 # H2286 + 2287 763 1 -0.84760 9.65100 23.82600 5.82400 # O2287 + 2288 763 2 0.42380 9.02800 23.57900 5.10000 # H2288 + 2289 763 2 0.42380 10.50400 23.31300 5.75200 # H2289 + 2290 764 1 -0.84760 1.54200 8.65800 29.46900 # O2290 + 2291 764 2 0.42380 1.21000 7.76400 29.76200 # H2291 + 2292 764 2 0.42380 1.50600 8.84500 28.43500 # H2292 + 2293 765 1 -0.84760 13.12600 1.71300 20.73800 # O2293 + 2294 765 2 0.42380 12.95600 0.70400 20.78200 # H2294 + 2295 765 2 0.42380 12.24100 2.21000 20.64500 # H2295 + 2296 766 1 -0.84760 13.67400 3.09100 9.63500 # O2296 + 2297 766 2 0.42380 13.72300 2.14600 10.03500 # H2297 + 2298 766 2 0.42380 13.26900 3.72900 10.32700 # H2298 + 2299 767 1 -0.84760 19.04500 7.50400 10.40400 # O2299 + 2300 767 2 0.42380 18.37800 7.30500 11.10000 # H2300 + 2301 767 2 0.42380 18.60300 7.77400 9.55500 # H2301 + 2302 768 1 -0.84760 5.18700 9.60000 20.03400 # O2302 + 2303 768 2 0.42380 4.77200 8.74400 19.62400 # H2303 + 2304 768 2 0.42380 4.96100 10.40800 19.45600 # H2304 + 2305 769 1 -0.84760 29.84200 1.89000 12.29500 # O2305 + 2306 769 2 0.42380 29.66700 2.63300 12.96200 # H2306 + 2307 769 2 0.42380 29.95100 2.43200 11.41000 # H2307 + 2308 770 1 -0.84760 26.43400 5.46400 13.90200 # O2308 + 2309 770 2 0.42380 27.13100 4.83800 13.66200 # H2309 + 2310 770 2 0.42380 26.88700 6.36500 13.99100 # H2310 + 2311 771 1 -0.84760 10.16300 -0.07500 27.45300 # O2311 + 2312 771 2 0.42380 9.84400 -0.46600 26.60600 # H2312 + 2313 771 2 0.42380 11.17400 0.14800 27.24500 # H2313 + 2314 772 1 -0.84760 2.82500 18.44100 3.80600 # O2314 + 2315 772 2 0.42380 2.44700 18.35400 2.84900 # H2315 + 2316 772 2 0.42380 1.86400 18.53800 4.13500 # H2316 + 2317 773 1 -0.84760 29.69300 26.85700 2.59000 # O2317 + 2318 773 2 0.42380 29.55900 26.12000 1.91900 # H2318 + 2319 773 2 0.42380 30.68900 26.88200 2.85300 # H2319 + 2320 774 1 -0.84760 25.31800 8.52000 22.93200 # O2320 + 2321 774 2 0.42380 25.81900 9.40600 22.97700 # H2321 + 2322 774 2 0.42380 25.47100 7.88800 23.63800 # H2322 + 2323 775 1 -0.84760 16.39800 -0.97200 8.15100 # O2323 + 2324 775 2 0.42380 15.41400 -0.73300 8.31700 # H2324 + 2325 775 2 0.42380 16.51800 -0.67200 7.17500 # H2325 + 2326 776 1 -0.84760 15.08500 26.48200 11.27100 # O2326 + 2327 776 2 0.42380 15.36000 25.50900 11.09400 # H2327 + 2328 776 2 0.42380 15.77600 26.86200 11.87900 # H2328 + 2329 777 1 -0.84760 20.45900 2.14900 12.30600 # O2329 + 2330 777 2 0.42380 21.17600 2.84600 12.60300 # H2330 + 2331 777 2 0.42380 21.09000 1.39400 12.07500 # H2331 + 2332 778 1 -0.84760 27.47100 27.74100 17.37300 # O2332 + 2333 778 2 0.42380 27.41300 27.84200 16.33900 # H2333 + 2334 778 2 0.42380 26.48700 27.88200 17.63000 # H2334 + 2335 779 1 -0.84760 6.16500 24.19800 4.87200 # O2335 + 2336 779 2 0.42380 5.16600 24.21400 4.48000 # H2336 + 2337 779 2 0.42380 6.45000 23.35700 4.28000 # H2337 + 2338 780 1 -0.84760 10.41500 13.47400 20.92500 # O2338 + 2339 780 2 0.42380 10.18000 14.16800 20.21500 # H2339 + 2340 780 2 0.42380 9.58500 13.27200 21.44000 # H2340 + 2341 781 1 -0.84760 10.36500 1.76800 9.28700 # O2341 + 2342 781 2 0.42380 9.73100 1.82200 8.48800 # H2342 + 2343 781 2 0.42380 9.81200 1.22800 9.89500 # H2343 + 2344 782 1 -0.84760 24.92600 18.04400 4.82600 # O2344 + 2345 782 2 0.42380 25.90500 17.88100 4.93300 # H2345 + 2346 782 2 0.42380 24.46900 17.73600 5.66000 # H2346 + 2347 783 1 -0.84760 3.16800 0.32100 2.13300 # O2347 + 2348 783 2 0.42380 4.10800 0.51900 2.40000 # H2348 + 2349 783 2 0.42380 3.06600 0.24000 1.11500 # H2349 + 2350 784 1 -0.84760 20.54100 5.21300 10.22700 # O2350 + 2351 784 2 0.42380 19.61200 5.06000 10.45600 # H2351 + 2352 784 2 0.42380 20.64300 6.05400 9.62000 # H2352 + 2353 785 1 -0.84760 25.14800 0.38800 24.10600 # O2353 + 2354 785 2 0.42380 25.53200 1.24400 23.93900 # H2354 + 2355 785 2 0.42380 25.83200 -0.29900 24.34900 # H2355 + 2356 786 1 -0.84760 20.18900 8.65200 24.70400 # O2356 + 2357 786 2 0.42380 20.05300 9.08400 25.64700 # H2357 + 2358 786 2 0.42380 20.28800 7.69100 24.91400 # H2358 + 2359 787 1 -0.84760 24.38900 25.85000 3.93000 # O2359 + 2360 787 2 0.42380 24.47700 26.79400 3.56100 # H2360 + 2361 787 2 0.42380 24.27600 25.25700 3.07600 # H2361 + 2362 788 1 -0.84760 19.77700 24.87200 12.92000 # O2362 + 2363 788 2 0.42380 20.36600 24.77200 12.06800 # H2363 + 2364 788 2 0.42380 19.76800 25.84400 13.19100 # H2364 + 2365 789 1 -0.84760 15.63900 20.15800 28.13500 # O2365 + 2366 789 2 0.42380 16.39900 20.42400 28.77800 # H2366 + 2367 789 2 0.42380 15.73800 19.15400 28.01500 # H2367 + 2368 790 1 -0.84760 2.20700 -0.88500 7.84200 # O2368 + 2369 790 2 0.42380 2.11600 -1.65900 8.53000 # H2369 + 2370 790 2 0.42380 1.82500 -0.15900 8.43400 # H2370 + 2371 791 1 -0.84760 9.15600 0.87100 6.79700 # O2371 + 2372 791 2 0.42380 9.67400 0.14500 7.29100 # H2372 + 2373 791 2 0.42380 8.26500 0.99600 7.26200 # H2373 + 2374 792 1 -0.84760 27.60400 9.71600 30.20100 # O2374 + 2375 792 2 0.42380 26.72000 9.97400 29.82900 # H2375 + 2376 792 2 0.42380 28.17000 9.40900 29.38400 # H2376 + 2377 793 1 -0.84760 15.06700 13.85100 19.30500 # O2377 + 2378 793 2 0.42380 15.17200 12.81900 19.29400 # H2378 + 2379 793 2 0.42380 15.94800 14.27900 19.45300 # H2379 + 2380 794 1 -0.84760 12.00100 25.06200 3.34400 # O2380 + 2381 794 2 0.42380 12.45700 25.93300 3.38400 # H2381 + 2382 794 2 0.42380 11.31300 25.08600 3.98700 # H2382 + 2383 795 1 -0.84760 21.85000 25.84600 4.38800 # O2383 + 2384 795 2 0.42380 22.81600 25.80200 3.96600 # H2384 + 2385 795 2 0.42380 22.06700 25.76000 5.33800 # H2385 + 2386 796 1 -0.84760 14.84300 14.95700 16.24800 # O2386 + 2387 796 2 0.42380 14.25900 14.58400 16.91200 # H2387 + 2388 796 2 0.42380 15.27400 14.05200 16.00700 # H2388 + 2389 797 1 -0.84760 4.40700 8.69100 3.47700 # O2389 + 2390 797 2 0.42380 3.50300 9.12300 3.60800 # H2390 + 2391 797 2 0.42380 4.28600 7.85900 2.86600 # H2391 + 2392 798 1 -0.84760 9.76400 1.78200 16.65700 # O2392 + 2393 798 2 0.42380 10.45900 2.34000 17.19600 # H2393 + 2394 798 2 0.42380 9.57900 2.02600 15.70900 # H2394 + 2395 799 1 -0.84760 27.53400 20.92500 12.70800 # O2395 + 2396 799 2 0.42380 26.81200 20.60100 13.39700 # H2396 + 2397 799 2 0.42380 27.41800 20.39900 11.81700 # H2397 + 2398 800 1 -0.84760 0.49400 7.14100 16.48600 # O2398 + 2399 800 2 0.42380 0.89900 6.47500 15.81000 # H2399 + 2400 800 2 0.42380 -0.08300 7.83600 15.97000 # H2400 + 2401 801 1 -0.84760 20.83400 26.81600 10.17700 # O2401 + 2402 801 2 0.42380 20.43000 27.74900 10.48800 # H2402 + 2403 801 2 0.42380 21.56400 26.98200 9.51000 # H2403 + 2404 802 1 -0.84760 25.39300 18.85500 -0.45100 # O2404 + 2405 802 2 0.42380 24.97600 18.21400 0.20700 # H2405 + 2406 802 2 0.42380 24.93700 19.76300 -0.33600 # H2406 + 2407 803 1 -0.84760 9.55500 17.60200 9.10400 # O2407 + 2408 803 2 0.42380 9.37900 18.19200 8.28700 # H2408 + 2409 803 2 0.42380 8.66100 17.02300 9.10100 # H2409 + 2410 804 1 -0.84760 24.74800 27.92500 18.36700 # O2410 + 2411 804 2 0.42380 25.03200 27.46200 19.26100 # H2411 + 2412 804 2 0.42380 23.78700 27.58500 18.16300 # H2412 + 2413 805 1 -0.84760 18.21000 11.16600 24.43800 # O2413 + 2414 805 2 0.42380 19.00700 11.68400 24.78400 # H2414 + 2415 805 2 0.42380 18.62000 10.28100 24.19300 # H2415 + 2416 806 1 -0.84760 0.28700 12.14200 19.06800 # O2416 + 2417 806 2 0.42380 0.90000 11.60000 18.57500 # H2417 + 2418 806 2 0.42380 0.79000 12.31800 19.92900 # H2418 + 2419 807 1 -0.84760 18.90200 29.76000 26.00800 # O2419 + 2420 807 2 0.42380 19.67500 29.95200 25.39100 # H2420 + 2421 807 2 0.42380 17.98700 29.72400 25.49700 # H2421 + 2422 808 1 -0.84760 14.12600 24.98200 25.35100 # O2422 + 2423 808 2 0.42380 13.67800 24.28200 25.99600 # H2423 + 2424 808 2 0.42380 14.86100 25.45000 25.84100 # H2424 + 2425 809 1 -0.84760 22.65300 4.18800 11.66200 # O2425 + 2426 809 2 0.42380 23.49900 3.72000 11.29400 # H2426 + 2427 809 2 0.42380 22.22000 4.81600 10.98700 # H2427 + 2428 810 1 -0.84760 2.52300 19.46000 10.60100 # O2428 + 2429 810 2 0.42380 2.07400 20.33400 10.60800 # H2429 + 2430 810 2 0.42380 2.69100 19.12400 9.63700 # H2430 + 2431 811 1 -0.84760 20.65000 24.89500 7.68000 # O2431 + 2432 811 2 0.42380 20.46400 25.86000 7.35500 # H2432 + 2433 811 2 0.42380 20.27300 24.74800 8.65900 # H2433 + 2434 812 1 -0.84760 14.28500 12.49800 7.87100 # O2434 + 2435 812 2 0.42380 14.82600 11.68400 7.75300 # H2435 + 2436 812 2 0.42380 14.90200 13.33700 7.80100 # H2436 + 2437 813 1 -0.84760 2.22000 18.21700 26.46900 # O2437 + 2438 813 2 0.42380 2.06700 17.86000 27.44400 # H2438 + 2439 813 2 0.42380 1.68800 17.55800 25.80300 # H2439 + 2440 814 1 -0.84760 1.58300 0.32800 23.40600 # O2440 + 2441 814 2 0.42380 0.97500 -0.33000 22.94300 # H2441 + 2442 814 2 0.42380 1.75900 0.02600 24.34900 # H2442 + 2443 815 1 -0.84760 17.40100 9.56500 18.97400 # O2443 + 2444 815 2 0.42380 17.95200 9.42400 18.18600 # H2444 + 2445 815 2 0.42380 16.51700 9.93400 18.67700 # H2445 + 2446 816 1 -0.84760 27.14400 10.87300 7.47200 # O2446 + 2447 816 2 0.42380 27.69100 9.95800 7.56500 # H2447 + 2448 816 2 0.42380 27.31500 11.34200 6.54000 # H2448 + 2449 817 1 -0.84760 3.40000 5.57600 16.90500 # O2449 + 2450 817 2 0.42380 3.11500 6.10600 17.74900 # H2450 + 2451 817 2 0.42380 4.06400 6.16800 16.37100 # H2451 + 2452 818 1 -0.84760 1.75300 9.18800 24.26400 # O2452 + 2453 818 2 0.42380 1.91600 10.23200 24.22000 # H2453 + 2454 818 2 0.42380 2.53000 8.67300 23.80800 # H2454 + 2455 819 1 -0.84760 27.23900 27.46700 12.06200 # O2455 + 2456 819 2 0.42380 27.72400 28.33800 11.90300 # H2456 + 2457 819 2 0.42380 26.42800 27.30100 11.44900 # H2457 + 2458 820 1 -0.84760 14.85200 9.70400 6.13000 # O2458 + 2459 820 2 0.42380 14.67800 8.81200 6.64400 # H2459 + 2460 820 2 0.42380 14.59700 9.49700 5.19000 # H2460 + 2461 821 1 -0.84760 1.88400 12.18800 14.14100 # O2461 + 2462 821 2 0.42380 2.22100 11.37900 14.68200 # H2462 + 2463 821 2 0.42380 0.88300 12.15000 14.17400 # H2463 + 2464 822 1 -0.84760 12.28900 18.61900 -0.04600 # O2464 + 2465 822 2 0.42380 11.31400 18.62000 0.24000 # H2465 + 2466 822 2 0.42380 12.95000 18.13800 0.54600 # H2466 + 2467 823 1 -0.84760 10.60600 20.27600 17.14500 # O2467 + 2468 823 2 0.42380 11.58700 20.30700 17.38000 # H2468 + 2469 823 2 0.42380 10.29100 19.33900 17.33700 # H2469 + 2470 824 1 -0.84760 3.32700 5.02100 22.56700 # O2470 + 2471 824 2 0.42380 2.60100 5.38500 21.91900 # H2471 + 2472 824 2 0.42380 3.73800 4.45500 21.84900 # H2472 + 2473 825 1 -0.84760 6.03300 13.89100 5.74600 # O2473 + 2474 825 2 0.42380 6.43000 12.97900 5.94000 # H2474 + 2475 825 2 0.42380 6.71700 14.61100 5.68500 # H2475 + 2476 826 1 -0.84760 4.79400 6.98500 1.45900 # O2476 + 2477 826 2 0.42380 5.17300 6.04300 1.67200 # H2477 + 2478 826 2 0.42380 3.85400 6.91800 1.03300 # H2478 + 2479 827 1 -0.84760 17.50700 19.86600 15.28100 # O2479 + 2480 827 2 0.42380 18.42700 19.91100 15.68400 # H2480 + 2481 827 2 0.42380 17.27100 18.85600 15.27400 # H2481 + 2482 828 1 -0.84760 4.73400 22.71400 17.97900 # O2482 + 2483 828 2 0.42380 4.83700 21.77300 17.64900 # H2483 + 2484 828 2 0.42380 4.19400 22.56900 18.81300 # H2484 + 2485 829 1 -0.84760 10.66500 3.07600 22.45000 # O2485 + 2486 829 2 0.42380 11.63100 2.91100 22.34500 # H2486 + 2487 829 2 0.42380 10.30400 3.04900 23.44300 # H2487 + 2488 830 1 -0.84760 -0.16900 4.00100 -0.25500 # O2488 + 2489 830 2 0.42380 -0.83000 4.56000 -0.75800 # H2489 + 2490 830 2 0.42380 -0.12300 4.22500 0.72200 # H2490 + 2491 831 1 -0.84760 1.98500 6.69500 9.30800 # O2491 + 2492 831 2 0.42380 2.24600 7.60300 9.68200 # H2492 + 2493 831 2 0.42380 2.31300 6.07600 10.05700 # H2493 + 2494 832 1 -0.84760 21.51000 7.76000 7.87100 # O2494 + 2495 832 2 0.42380 21.81400 8.49300 8.57100 # H2495 + 2496 832 2 0.42380 21.23400 8.14800 6.92700 # H2496 + 2497 833 1 -0.84760 -0.47200 29.18200 4.02100 # O2497 + 2498 833 2 0.42380 0.18300 28.92900 3.28100 # H2498 + 2499 833 2 0.42380 -1.39700 29.43100 3.64500 # H2499 + 2500 834 1 -0.84760 25.51300 13.14900 7.82600 # O2500 + 2501 834 2 0.42380 24.63400 12.84200 8.14000 # H2501 + 2502 834 2 0.42380 26.03900 12.98500 8.60100 # H2502 + 2503 835 1 -0.84760 28.51500 3.16200 6.31200 # O2503 + 2504 835 2 0.42380 27.75800 3.33600 6.92400 # H2504 + 2505 835 2 0.42380 28.08800 2.68500 5.55500 # H2505 + 2506 836 1 -0.84760 5.98400 4.04300 -0.64900 # O2506 + 2507 836 2 0.42380 5.00100 4.17100 -0.29500 # H2507 + 2508 836 2 0.42380 6.07100 4.15500 -1.69900 # H2508 + 2509 837 1 -0.84760 3.72300 27.96800 17.04100 # O2509 + 2510 837 2 0.42380 4.64300 28.32900 16.90200 # H2510 + 2511 837 2 0.42380 3.13500 28.37200 16.26800 # H2511 + 2512 838 1 -0.84760 22.92000 25.10600 18.92300 # O2512 + 2513 838 2 0.42380 22.80100 24.33800 18.27100 # H2513 + 2514 838 2 0.42380 21.95300 25.29700 19.09700 # H2514 + 2515 839 1 -0.84760 15.63900 -1.00500 1.26800 # O2515 + 2516 839 2 0.42380 16.26800 -0.24500 1.29200 # H2516 + 2517 839 2 0.42380 15.81800 -1.40100 0.34000 # H2517 + 2518 840 1 -0.84760 3.41000 28.27500 10.60800 # O2518 + 2519 840 2 0.42380 3.61800 28.16800 11.61100 # H2519 + 2520 840 2 0.42380 3.24800 27.32400 10.37400 # H2520 + 2521 841 1 -0.84760 5.11300 8.92200 12.89300 # O2521 + 2522 841 2 0.42380 4.75500 8.96000 13.80400 # H2522 + 2523 841 2 0.42380 4.98000 9.83300 12.52200 # H2523 + 2524 842 1 -0.84760 17.80000 26.20000 23.17700 # O2524 + 2525 842 2 0.42380 17.87700 26.39800 22.18700 # H2525 + 2526 842 2 0.42380 18.21400 27.06300 23.43600 # H2526 + 2527 843 1 -0.84760 6.21300 8.56200 26.79900 # O2527 + 2528 843 2 0.42380 6.06600 8.63300 27.78400 # H2528 + 2529 843 2 0.42380 5.26000 8.43400 26.29500 # H2529 + 2530 844 1 -0.84760 10.78900 3.22500 25.75200 # O2530 + 2531 844 2 0.42380 11.22000 3.93500 25.20000 # H2531 + 2532 844 2 0.42380 9.99300 3.61300 26.12300 # H2532 + 2533 845 1 -0.84760 9.54500 3.50500 6.39300 # O2533 + 2534 845 2 0.42380 9.79000 3.38500 5.40800 # H2534 + 2535 845 2 0.42380 9.69400 2.56000 6.75900 # H2535 + 2536 846 1 -0.84760 25.36500 25.81600 24.73400 # O2536 + 2537 846 2 0.42380 25.47000 25.54300 25.68700 # H2537 + 2538 846 2 0.42380 25.00400 26.78100 24.70000 # H2538 + 2539 847 1 -0.84760 15.62000 14.36600 6.84800 # O2539 + 2540 847 2 0.42380 16.31600 14.18000 7.59400 # H2540 + 2541 847 2 0.42380 16.04900 15.11700 6.28000 # H2541 + 2542 848 1 -0.84760 12.03600 8.19300 9.68400 # O2542 + 2543 848 2 0.42380 13.00200 8.08500 10.03700 # H2543 + 2544 848 2 0.42380 11.89500 8.16800 8.64800 # H2544 + 2545 849 1 -0.84760 12.69400 27.95400 28.16300 # O2545 + 2546 849 2 0.42380 12.35100 28.93300 28.27800 # H2546 + 2547 849 2 0.42380 11.87400 27.41200 28.42500 # H2547 + 2548 850 1 -0.84760 26.47400 6.65400 6.01500 # O2548 + 2549 850 2 0.42380 26.60600 5.64900 6.19700 # H2549 + 2550 850 2 0.42380 25.51600 6.84100 6.23300 # H2550 + 2551 851 1 -0.84760 18.17300 26.20800 16.73700 # O2551 + 2552 851 2 0.42380 17.62200 25.38800 16.89700 # H2552 + 2553 851 2 0.42380 18.63500 26.09700 15.80200 # H2553 + 2554 852 1 -0.84760 6.09600 12.52200 1.04600 # O2554 + 2555 852 2 0.42380 6.50000 11.69700 1.35400 # H2555 + 2556 852 2 0.42380 5.94100 13.10100 1.91200 # H2556 + 2557 853 1 -0.84760 19.10200 4.96500 1.46300 # O2557 + 2558 853 2 0.42380 18.28400 5.50700 1.72400 # H2558 + 2559 853 2 0.42380 18.91300 4.55100 0.58000 # H2559 + 2560 854 1 -0.84760 20.90300 6.99500 27.14800 # O2560 + 2561 854 2 0.42380 21.07500 6.09400 26.66800 # H2561 + 2562 854 2 0.42380 20.32400 6.69200 28.00300 # H2562 + 2563 855 1 -0.84760 25.48600 20.41100 2.72700 # O2563 + 2564 855 2 0.42380 26.50200 20.18400 2.47600 # H2564 + 2565 855 2 0.42380 25.42600 20.35100 3.72600 # H2565 + 2566 856 1 -0.84760 12.07200 19.23600 6.61000 # O2566 + 2567 856 2 0.42380 11.07500 19.22400 6.80400 # H2567 + 2568 856 2 0.42380 12.14400 19.22200 5.61600 # H2568 + 2569 857 1 -0.84760 11.35200 0.35700 19.15000 # O2569 + 2570 857 2 0.42380 10.95500 0.00800 20.07700 # H2570 + 2571 857 2 0.42380 10.78100 0.27400 18.22500 # H2571 + 2572 858 1 -0.84760 16.95800 22.96900 29.27200 # O2572 + 2573 858 2 0.42380 17.87100 23.37300 29.06500 # H2573 + 2574 858 2 0.42380 16.59600 22.51700 28.45600 # H2574 + 2575 859 1 -0.84760 18.03600 -0.71100 2.79300 # O2575 + 2576 859 2 0.42380 18.03900 -1.60800 2.27500 # H2576 + 2577 859 2 0.42380 18.81300 -0.19500 2.41000 # H2577 + 2578 860 1 -0.84760 11.18400 23.20400 8.36000 # O2578 + 2579 860 2 0.42380 11.98200 23.63300 7.92400 # H2579 + 2580 860 2 0.42380 10.38700 23.46600 7.82400 # H2580 + 2581 861 1 -0.84760 22.50600 21.38000 22.94900 # O2581 + 2582 861 2 0.42380 21.78300 21.77100 22.49500 # H2582 + 2583 861 2 0.42380 22.02900 20.54800 23.39100 # H2583 + 2584 862 1 -0.84760 22.88900 8.41600 5.38400 # O2584 + 2585 862 2 0.42380 22.50600 8.68500 4.43600 # H2585 + 2586 862 2 0.42380 23.24100 9.28900 5.76600 # H2586 + 2587 863 1 -0.84760 12.09400 22.95000 15.20900 # O2587 + 2588 863 2 0.42380 12.24700 22.56200 16.13000 # H2588 + 2589 863 2 0.42380 11.95000 23.91400 15.45100 # H2589 + 2590 864 1 -0.84760 11.93300 16.47400 9.09000 # O2590 + 2591 864 2 0.42380 11.12300 17.10000 9.17100 # H2591 + 2592 864 2 0.42380 12.40200 16.64900 8.15000 # H2592 + 2593 865 1 -0.84760 24.32000 16.40000 8.04600 # O2593 + 2594 865 2 0.42380 23.88200 16.80400 8.85200 # H2594 + 2595 865 2 0.42380 23.54800 15.76700 7.72900 # H2595 + 2596 866 1 -0.84760 3.74400 1.04900 21.57800 # O2596 + 2597 866 2 0.42380 4.14500 1.77800 22.19700 # H2597 + 2598 866 2 0.42380 3.09400 0.52300 22.09200 # H2598 + 2599 867 1 -0.84760 13.89600 -0.22100 28.49400 # O2599 + 2600 867 2 0.42380 13.78900 0.67900 28.06000 # H2600 + 2601 867 2 0.42380 14.61800 -0.82600 28.11500 # H2601 + 2602 868 1 -0.84760 11.65000 26.80100 0.90800 # O2602 + 2603 868 2 0.42380 11.18200 26.82200 1.81100 # H2603 + 2604 868 2 0.42380 11.51200 25.84700 0.50500 # H2604 + 2605 869 1 -0.84760 24.89600 7.87100 0.44100 # O2605 + 2606 869 2 0.42380 23.99000 7.70900 0.91300 # H2606 + 2607 869 2 0.42380 25.13000 7.06600 -0.17400 # H2607 + 2608 870 1 -0.84760 23.05200 14.96800 25.49500 # O2608 + 2609 870 2 0.42380 22.91400 14.20300 26.16100 # H2609 + 2610 870 2 0.42380 23.99300 15.03700 25.31100 # H2610 + 2611 871 1 -0.84760 4.19800 15.95000 1.05600 # O2611 + 2612 871 2 0.42380 4.70800 15.28200 1.64600 # H2612 + 2613 871 2 0.42380 3.53500 15.34300 0.58400 # H2613 + 2614 872 1 -0.84760 9.05600 16.78100 13.10400 # O2614 + 2615 872 2 0.42380 9.39400 17.23100 12.26800 # H2615 + 2616 872 2 0.42380 9.86800 17.04900 13.70500 # H2616 + 2617 873 1 -0.84760 17.81400 25.77000 28.22200 # O2617 + 2618 873 2 0.42380 17.34100 26.53600 27.73100 # H2618 + 2619 873 2 0.42380 17.75900 24.82900 27.79000 # H2619 + 2620 874 1 -0.84760 15.21000 5.91000 22.77600 # O2620 + 2621 874 2 0.42380 15.64100 6.63400 22.19400 # H2621 + 2622 874 2 0.42380 14.21000 6.17900 22.91700 # H2622 + 2623 875 1 -0.84760 19.26100 19.74100 4.14100 # O2623 + 2624 875 2 0.42380 19.89100 19.60600 3.29500 # H2624 + 2625 875 2 0.42380 19.86800 19.79800 4.95700 # H2625 + 2626 876 1 -0.84760 8.04800 15.53500 19.72100 # O2626 + 2627 876 2 0.42380 7.49800 16.39800 19.50200 # H2627 + 2628 876 2 0.42380 8.53300 15.73700 20.56600 # H2628 + 2629 877 1 -0.84760 24.69700 1.96400 21.46200 # O2629 + 2630 877 2 0.42380 24.04800 2.41300 20.79000 # H2630 + 2631 877 2 0.42380 24.85500 1.04900 21.00200 # H2631 + 2632 878 1 -0.84760 8.65600 1.72900 12.29000 # O2632 + 2633 878 2 0.42380 8.27500 1.26800 13.11800 # H2633 + 2634 878 2 0.42380 7.94600 1.83900 11.63900 # H2634 + 2635 879 1 -0.84760 21.85100 5.92100 17.32100 # O2635 + 2636 879 2 0.42380 22.08000 5.93600 16.33600 # H2636 + 2637 879 2 0.42380 21.08500 6.55900 17.26400 # H2637 + 2638 880 1 -0.84760 9.30600 26.60000 7.99000 # O2638 + 2639 880 2 0.42380 9.05800 27.58500 7.65900 # H2639 + 2640 880 2 0.42380 10.29000 26.44900 8.25400 # H2640 + 2641 881 1 -0.84760 13.64500 16.80500 6.93000 # O2641 + 2642 881 2 0.42380 13.98700 17.76400 7.22700 # H2642 + 2643 881 2 0.42380 14.32500 16.03200 7.15900 # H2643 + 2644 882 1 -0.84760 10.23500 7.60200 7.00900 # O2644 + 2645 882 2 0.42380 10.71100 6.76500 6.65200 # H2645 + 2646 882 2 0.42380 9.25700 7.30500 6.90300 # H2646 + 2647 883 1 -0.84760 23.56100 4.97000 20.27300 # O2647 + 2648 883 2 0.42380 22.67400 4.73700 19.89900 # H2648 + 2649 883 2 0.42380 24.01700 5.29800 19.44100 # H2649 + 2650 884 1 -0.84760 22.35800 5.57100 6.01000 # O2650 + 2651 884 2 0.42380 22.53900 6.47800 5.77500 # H2651 + 2652 884 2 0.42380 21.44400 5.60600 6.35700 # H2652 + 2653 885 1 -0.84760 29.29000 6.01200 4.97700 # O2653 + 2654 885 2 0.42380 28.85200 6.17600 5.93700 # H2654 + 2655 885 2 0.42380 29.68200 5.08100 4.95700 # H2655 + 2656 886 1 -0.84760 25.10800 5.82700 25.52100 # O2656 + 2657 886 2 0.42380 24.49400 5.36500 24.81800 # H2657 + 2658 886 2 0.42380 25.76000 5.11900 25.73200 # H2658 + 2659 887 1 -0.84760 20.22900 16.56800 0.25300 # O2659 + 2660 887 2 0.42380 20.00900 17.32700 -0.49600 # H2660 + 2661 887 2 0.42380 20.19100 15.69000 -0.30900 # H2661 + 2662 888 1 -0.84760 1.28100 27.85200 15.99800 # O2662 + 2663 888 2 0.42380 1.65000 27.58800 16.88800 # H2663 + 2664 888 2 0.42380 0.51600 28.42100 16.29100 # H2664 + 2665 889 1 -0.84760 26.77200 6.23000 21.72000 # O2665 + 2666 889 2 0.42380 26.72400 6.31700 20.72000 # H2666 + 2667 889 2 0.42380 25.85100 6.69500 21.97600 # H2667 + 2668 890 1 -0.84760 1.84000 22.39600 7.26800 # O2668 + 2669 890 2 0.42380 1.21700 23.09700 6.87000 # H2669 + 2670 890 2 0.42380 1.62900 21.44200 7.12700 # H2670 + 2671 891 1 -0.84760 4.09500 14.72700 15.45600 # O2671 + 2672 891 2 0.42380 4.88700 14.41100 14.82800 # H2672 + 2673 891 2 0.42380 4.19700 15.77900 15.26700 # H2673 + 2674 892 1 -0.84760 24.47900 10.89300 4.96400 # O2674 + 2675 892 2 0.42380 25.15000 11.55300 4.58100 # H2675 + 2676 892 2 0.42380 25.03900 10.47700 5.69700 # H2676 + 2677 893 1 -0.84760 1.72200 0.25800 30.03500 # O2677 + 2678 893 2 0.42380 0.99000 0.60000 29.36200 # H2678 + 2679 893 2 0.42380 1.80100 1.14500 30.50800 # H2679 + 2680 894 1 -0.84760 25.46700 29.76400 15.08200 # O2680 + 2681 894 2 0.42380 26.03700 30.35300 15.69800 # H2681 + 2682 894 2 0.42380 26.01500 29.72400 14.24600 # H2682 + 2683 895 1 -0.84760 8.64100 4.12700 2.77800 # O2683 + 2684 895 2 0.42380 8.49900 4.79100 1.93200 # H2684 + 2685 895 2 0.42380 8.98400 3.24900 2.39300 # H2685 + 2686 896 1 -0.84760 2.50200 11.78600 0.48900 # O2686 + 2687 896 2 0.42380 2.27200 12.37400 1.30100 # H2687 + 2688 896 2 0.42380 3.52200 11.79200 0.49000 # H2688 + 2689 897 1 -0.84760 3.41100 2.92600 24.99700 # O2689 + 2690 897 2 0.42380 4.29000 2.83200 25.37400 # H2690 + 2691 897 2 0.42380 3.32100 3.78400 24.54100 # H2691 + 2692 898 1 -0.84760 12.77600 28.10100 20.25000 # O2692 + 2693 898 2 0.42380 11.92800 27.98500 19.74800 # H2693 + 2694 898 2 0.42380 13.25100 28.65200 19.57200 # H2694 + 2695 899 1 -0.84760 11.10000 15.30700 11.55700 # O2695 + 2696 899 2 0.42380 10.89100 15.59000 10.55400 # H2696 + 2697 899 2 0.42380 11.97700 14.81600 11.39300 # H2697 + 2698 900 1 -0.84760 3.99600 21.61700 26.08100 # O2698 + 2699 900 2 0.42380 3.57700 21.70500 25.12900 # H2699 + 2700 900 2 0.42380 4.73100 20.86700 26.06400 # H2700 + 2701 901 1 -0.84760 10.98700 24.58400 -0.64200 # O2701 + 2702 901 2 0.42380 11.10200 24.39200 -1.64800 # H2702 + 2703 901 2 0.42380 11.43700 23.92200 -0.07500 # H2703 + 2704 902 1 -0.84760 26.78100 -0.21900 18.90300 # O2704 + 2705 902 2 0.42380 27.51400 -0.50400 18.31300 # H2705 + 2706 902 2 0.42380 26.08500 0.11300 18.30400 # H2706 + 2707 903 1 -0.84760 13.76100 3.04100 1.00800 # O2707 + 2708 903 2 0.42380 13.61800 3.26800 0.04300 # H2708 + 2709 903 2 0.42380 13.14500 3.67200 1.58600 # H2709 + 2710 904 1 -0.84760 26.55900 5.01200 10.12100 # O2710 + 2711 904 2 0.42380 26.30300 5.65200 10.82100 # H2711 + 2712 904 2 0.42380 25.91900 5.05500 9.34000 # H2712 + 2713 905 1 -0.84760 22.06800 11.56800 28.50100 # O2713 + 2714 905 2 0.42380 22.69900 11.44000 29.30000 # H2714 + 2715 905 2 0.42380 21.25200 12.16700 28.74000 # H2715 + 2716 906 1 -0.84760 10.74900 5.90700 13.73800 # O2716 + 2717 906 2 0.42380 10.25300 5.03600 13.40500 # H2717 + 2718 906 2 0.42380 10.16600 6.69600 13.53000 # H2718 + 2719 907 1 -0.84760 12.24200 15.66600 19.62300 # O2719 + 2720 907 2 0.42380 12.89500 16.24400 20.09800 # H2720 + 2721 907 2 0.42380 12.60500 14.73700 19.66000 # H2721 + 2722 908 1 -0.84760 3.29100 21.55100 4.79300 # O2722 + 2723 908 2 0.42380 2.27600 21.50000 4.63700 # H2723 + 2724 908 2 0.42380 3.51300 22.31200 4.14900 # H2724 + 2725 909 1 -0.84760 25.00600 19.42800 22.35500 # O2725 + 2726 909 2 0.42380 25.30200 19.83600 23.18900 # H2726 + 2727 909 2 0.42380 24.28700 18.82100 22.80200 # H2727 + 2728 910 1 -0.84760 11.86400 25.83300 15.79200 # O2728 + 2729 910 2 0.42380 11.51900 26.73100 15.45800 # H2729 + 2730 910 2 0.42380 10.99800 25.32500 15.81300 # H2730 + 2731 911 1 -0.84760 24.45600 7.93800 15.09300 # O2731 + 2732 911 2 0.42380 24.13300 8.79500 14.77400 # H2732 + 2733 911 2 0.42380 25.34700 8.13100 15.55700 # H2733 + 2734 912 1 -0.84760 8.47500 22.53100 29.92000 # O2734 + 2735 912 2 0.42380 7.77100 22.07500 29.41100 # H2735 + 2736 912 2 0.42380 8.44900 22.30300 30.87900 # H2736 + 2737 913 1 -0.84760 22.29300 2.94200 14.79900 # O2737 + 2738 913 2 0.42380 23.07600 3.52700 15.14900 # H2738 + 2739 913 2 0.42380 22.60800 2.09800 14.35400 # H2739 + 2740 914 1 -0.84760 21.35200 5.40100 2.87400 # O2740 + 2741 914 2 0.42380 22.20600 4.94000 2.58800 # H2741 + 2742 914 2 0.42380 20.63300 5.16500 2.21800 # H2742 + 2743 915 1 -0.84760 12.65300 7.73400 23.02000 # O2743 + 2744 915 2 0.42380 12.19100 8.40000 22.38300 # H2744 + 2745 915 2 0.42380 12.39200 8.02700 23.97000 # H2745 + 2746 916 1 -0.84760 -0.66500 21.80500 21.46200 # O2746 + 2747 916 2 0.42380 -1.10200 22.67900 21.07800 # H2747 + 2748 916 2 0.42380 -1.19000 20.99900 21.19000 # H2748 + 2749 917 1 -0.84760 5.73400 5.98600 20.23700 # O2749 + 2750 917 2 0.42380 5.70900 6.88000 20.63400 # H2750 + 2751 917 2 0.42380 6.69000 5.76400 20.57400 # H2751 + 2752 918 1 -0.84760 15.59400 30.01200 11.74600 # O2752 + 2753 918 2 0.42380 15.78000 30.97900 11.49300 # H2753 + 2754 918 2 0.42380 15.90000 29.44300 10.93800 # H2754 + 2755 919 1 -0.84760 22.53800 19.33000 4.21800 # O2755 + 2756 919 2 0.42380 22.12100 19.18100 5.12300 # H2756 + 2757 919 2 0.42380 23.50600 19.10200 4.32400 # H2757 + 2758 920 1 -0.84760 9.56400 25.74000 17.31700 # O2758 + 2759 920 2 0.42380 8.65500 25.27600 17.30500 # H2759 + 2760 920 2 0.42380 10.14900 25.23900 18.02200 # H2760 + 2761 921 1 -0.84760 14.28400 10.92800 27.99100 # O2761 + 2762 921 2 0.42380 13.76500 11.60700 28.49000 # H2762 + 2763 921 2 0.42380 15.24200 10.84100 28.24500 # H2763 + 2764 922 1 -0.84760 9.34600 15.22700 15.34500 # O2764 + 2765 922 2 0.42380 9.19100 15.95800 16.01200 # H2765 + 2766 922 2 0.42380 9.40500 15.73200 14.48100 # H2766 + 2767 923 1 -0.84760 16.63400 29.65300 15.00300 # O2767 + 2768 923 2 0.42380 16.63300 30.66600 15.05700 # H2768 + 2769 923 2 0.42380 17.52000 29.34800 15.36800 # H2769 + 2770 924 1 -0.84760 2.49000 11.86300 10.53200 # O2770 + 2771 924 2 0.42380 2.85800 12.68100 11.17300 # H2771 + 2772 924 2 0.42380 2.50300 11.14700 11.27800 # H2772 + 2773 925 1 -0.84760 1.71400 20.68000 20.46600 # O2773 + 2774 925 2 0.42380 0.92600 21.18300 20.72000 # H2774 + 2775 925 2 0.42380 2.35900 21.12000 21.05300 # H2775 + 2776 926 1 -0.84760 10.98300 7.57400 -0.71500 # O2776 + 2777 926 2 0.42380 11.77700 7.35000 -1.20400 # H2777 + 2778 926 2 0.42380 10.53000 8.33000 -1.23100 # H2778 + 2779 927 1 -0.84760 13.20700 27.26500 4.50000 # O2779 + 2780 927 2 0.42380 13.93500 26.65300 4.78400 # H2780 + 2781 927 2 0.42380 13.55600 28.04400 3.89100 # H2781 + 2782 928 1 -0.84760 -0.46800 11.41300 11.34800 # O2782 + 2783 928 2 0.42380 0.29400 11.96100 10.94600 # H2783 + 2784 928 2 0.42380 -1.25300 11.11600 10.80700 # H2784 + 2785 929 1 -0.84760 15.77800 19.10800 11.50500 # O2785 + 2786 929 2 0.42380 15.80200 20.07200 11.08600 # H2786 + 2787 929 2 0.42380 15.25400 18.50500 10.83500 # H2787 + 2788 930 1 -0.84760 -0.35200 2.12700 2.31100 # O2788 + 2789 930 2 0.42380 -0.23500 1.67700 1.42300 # H2789 + 2790 930 2 0.42380 0.21100 2.95400 2.28200 # H2790 + 2791 931 1 -0.84760 22.05700 3.67900 8.65300 # O2791 + 2792 931 2 0.42380 22.20400 3.81800 7.65000 # H2792 + 2793 931 2 0.42380 21.38600 4.30700 9.15700 # H2793 + 2794 932 1 -0.84760 20.63000 18.22700 6.35000 # O2794 + 2795 932 2 0.42380 20.72300 17.56000 5.60500 # H2795 + 2796 932 2 0.42380 21.59700 18.38300 6.57900 # H2796 + 2797 933 1 -0.84760 10.33600 14.73200 29.18100 # O2797 + 2798 933 2 0.42380 11.21500 15.22900 28.92900 # H2798 + 2799 933 2 0.42380 9.70000 15.50300 28.86600 # H2799 + 2800 934 1 -0.84760 9.00000 16.90300 22.63500 # O2800 + 2801 934 2 0.42380 9.63800 16.85800 23.56400 # H2801 + 2802 934 2 0.42380 9.35700 17.71900 22.10000 # H2802 + 2803 935 1 -0.84760 18.72600 6.63300 17.16400 # O2803 + 2804 935 2 0.42380 17.72400 6.36500 17.23700 # H2804 + 2805 935 2 0.42380 18.76000 7.63400 16.96200 # H2805 + 2806 936 1 -0.84760 6.15100 19.41500 13.49200 # O2806 + 2807 936 2 0.42380 6.97600 19.09700 13.10800 # H2807 + 2808 936 2 0.42380 5.56400 19.60900 12.65100 # H2808 + 2809 937 1 -0.84760 5.17700 20.76200 16.11500 # O2809 + 2810 937 2 0.42380 5.98100 20.79700 15.46000 # H2810 + 2811 937 2 0.42380 4.21100 20.80200 15.58700 # H2811 + 2812 938 1 -0.84760 -0.80000 21.79300 -0.70400 # O2812 + 2813 938 2 0.42380 -1.82200 21.88600 -0.76200 # H2813 + 2814 938 2 0.42380 -0.52100 21.16000 -1.43000 # H2814 + 2815 939 1 -0.84760 24.75000 4.40000 5.35500 # O2815 + 2816 939 2 0.42380 25.42300 4.24100 4.62900 # H2816 + 2817 939 2 0.42380 24.33000 3.50200 5.56200 # H2817 + 2818 940 1 -0.84760 26.38700 10.98700 1.37700 # O2818 + 2819 940 2 0.42380 27.02400 10.83700 2.14100 # H2819 + 2820 940 2 0.42380 26.93000 11.40200 0.57500 # H2820 + 2821 941 1 -0.84760 19.70000 14.87400 6.04800 # O2821 + 2822 941 2 0.42380 19.49700 14.39500 6.90200 # H2822 + 2823 941 2 0.42380 18.85200 14.73300 5.51900 # H2823 + 2824 942 1 -0.84760 0.67000 19.62200 14.19600 # O2824 + 2825 942 2 0.42380 0.16700 19.21600 14.98100 # H2825 + 2826 942 2 0.42380 -0.04400 20.33000 14.02300 # H2826 + 2827 943 1 -0.84760 4.85500 -0.97200 29.97500 # O2827 + 2828 943 2 0.42380 4.13800 -0.34800 29.74500 # H2828 + 2829 943 2 0.42380 4.59500 -1.27000 30.90600 # H2829 + 2830 944 1 -0.84760 11.55400 -0.78500 4.88300 # O2830 + 2831 944 2 0.42380 12.20500 -1.56800 5.10300 # H2831 + 2832 944 2 0.42380 12.04700 -0.13900 4.28200 # H2832 + 2833 945 1 -0.84760 10.68200 20.44500 9.63900 # O2833 + 2834 945 2 0.42380 10.96500 20.47600 8.67100 # H2834 + 2835 945 2 0.42380 10.09900 21.33000 9.66700 # H2835 + 2836 946 1 -0.84760 9.43500 28.83400 12.17100 # O2836 + 2837 946 2 0.42380 10.23300 28.48000 11.62600 # H2837 + 2838 946 2 0.42380 9.70700 29.71600 12.68300 # H2838 + 2839 947 1 -0.84760 24.42900 15.38000 15.37300 # O2839 + 2840 947 2 0.42380 24.73800 16.32600 15.59700 # H2840 + 2841 947 2 0.42380 23.52700 15.54000 14.96200 # H2841 + 2842 948 1 -0.84760 28.53700 3.45800 10.49200 # O2842 + 2843 948 2 0.42380 27.97200 2.81900 9.98300 # H2843 + 2844 948 2 0.42380 28.10700 4.40200 10.39900 # H2844 + 2845 949 1 -0.84760 23.18600 26.69300 21.30600 # O2845 + 2846 949 2 0.42380 22.69800 25.99500 20.76100 # H2846 + 2847 949 2 0.42380 22.67300 26.92500 22.19500 # H2847 + 2848 950 1 -0.84760 29.35700 5.29100 22.99300 # O2848 + 2849 950 2 0.42380 28.53700 5.31300 22.33100 # H2849 + 2850 950 2 0.42380 30.05900 4.53300 22.62400 # H2850 + 2851 951 1 -0.84760 3.26000 21.15000 14.57200 # O2851 + 2852 951 2 0.42380 3.40500 21.94100 13.87800 # H2852 + 2853 951 2 0.42380 2.32200 20.78800 14.44200 # H2853 + 2854 952 1 -0.84760 28.70500 14.28000 13.80700 # O2854 + 2855 952 2 0.42380 29.43900 13.68300 14.21800 # H2855 + 2856 952 2 0.42380 27.90500 14.15300 14.48200 # H2856 + 2857 953 1 -0.84760 3.74200 28.83400 13.44000 # O2857 + 2858 953 2 0.42380 3.46400 29.57900 14.08200 # H2858 + 2859 953 2 0.42380 4.73500 28.72500 13.61800 # H2859 + 2860 954 1 -0.84760 19.87600 20.34500 12.64100 # O2860 + 2861 954 2 0.42380 18.83200 20.11900 12.67200 # H2861 + 2862 954 2 0.42380 19.86900 20.91200 11.81300 # H2862 + 2863 955 1 -0.84760 2.81200 16.09900 24.66600 # O2863 + 2864 955 2 0.42380 3.80800 16.18900 24.40500 # H2864 + 2865 955 2 0.42380 2.31700 15.22100 24.52100 # H2865 + 2866 956 1 -0.84760 22.68500 25.32700 26.75400 # O2866 + 2867 956 2 0.42380 21.85800 25.65800 27.12300 # H2867 + 2868 956 2 0.42380 22.68700 25.72400 25.80900 # H2868 + 2869 957 1 -0.84760 17.33800 18.81900 8.73000 # O2869 + 2870 957 2 0.42380 17.73800 19.57000 8.27200 # H2870 + 2871 957 2 0.42380 16.54400 19.16600 9.08000 # H2871 + 2872 958 1 -0.84760 10.48700 27.75000 14.43100 # O2872 + 2873 958 2 0.42380 10.60400 27.95800 13.42400 # H2873 + 2874 958 2 0.42380 9.52300 27.92700 14.58000 # H2874 + 2875 959 1 -0.84760 28.15200 11.71000 12.35700 # O2875 + 2876 959 2 0.42380 28.31400 12.37800 13.17700 # H2876 + 2877 959 2 0.42380 29.07200 11.76800 11.94400 # H2877 + 2878 960 1 -0.84760 0.81100 14.61800 27.22200 # O2878 + 2879 960 2 0.42380 1.55400 14.19000 26.70400 # H2879 + 2880 960 2 0.42380 0.28100 15.11800 26.54500 # H2880 + 2881 961 1 -0.84760 17.70900 6.95200 3.29300 # O2881 + 2882 961 2 0.42380 16.87100 6.55000 2.84100 # H2882 + 2883 961 2 0.42380 17.50200 7.94400 3.11300 # H2883 + 2884 962 1 -0.84760 4.26200 -0.02300 14.65800 # O2884 + 2885 962 2 0.42380 4.57300 0.57700 15.33200 # H2885 + 2886 962 2 0.42380 3.76700 0.51300 13.90800 # H2886 + 2887 963 1 -0.84760 11.58300 18.56700 3.53200 # O2887 + 2888 963 2 0.42380 11.24100 18.02700 2.77300 # H2888 + 2889 963 2 0.42380 12.54700 18.36500 3.77400 # H2889 + 2890 964 1 -0.84760 0.28400 27.96600 9.95200 # O2890 + 2891 964 2 0.42380 -0.61700 27.77600 10.28200 # H2891 + 2892 964 2 0.42380 0.90600 27.92100 10.73700 # H2892 + 2893 965 1 -0.84760 2.86300 14.32900 3.84300 # O2893 + 2894 965 2 0.42380 2.06700 14.55900 3.34300 # H2894 + 2895 965 2 0.42380 2.47100 14.46900 4.81000 # H2895 + 2896 966 1 -0.84760 5.81300 25.66500 7.58200 # O2896 + 2897 966 2 0.42380 6.54500 26.29500 7.76000 # H2897 + 2898 966 2 0.42380 5.40200 25.95500 6.72600 # H2898 + 2899 967 1 -0.84760 27.61900 18.33900 26.23400 # O2899 + 2900 967 2 0.42380 27.83600 19.09700 26.83800 # H2900 + 2901 967 2 0.42380 27.79900 17.50200 26.76300 # H2901 + 2902 968 1 -0.84760 28.15500 21.08800 10.10000 # O2902 + 2903 968 2 0.42380 27.30900 20.54500 10.01000 # H2903 + 2904 968 2 0.42380 28.66500 20.74000 10.90400 # H2904 + 2905 969 1 -0.84760 14.10600 7.19100 29.21700 # O2905 + 2906 969 2 0.42380 13.84100 7.15400 30.13100 # H2906 + 2907 969 2 0.42380 14.49600 6.26300 29.09300 # H2907 + 2908 970 1 -0.84760 22.89900 28.88500 8.08900 # O2908 + 2909 970 2 0.42380 22.57700 29.91800 8.11200 # H2909 + 2910 970 2 0.42380 22.40100 28.22300 7.48300 # H2910 + 2911 971 1 -0.84760 24.28100 7.57300 19.86400 # O2911 + 2912 971 2 0.42380 24.34900 8.63500 19.85500 # H2912 + 2913 971 2 0.42380 23.36000 7.31300 20.28200 # H2913 + 2914 972 1 -0.84760 14.69000 14.93000 0.56800 # O2914 + 2915 972 2 0.42380 15.34700 15.32300 1.23300 # H2915 + 2916 972 2 0.42380 13.79800 15.01700 1.02400 # H2916 + 2917 973 1 -0.84760 21.92500 20.22800 19.85100 # O2917 + 2918 973 2 0.42380 21.29300 20.93200 20.09200 # H2918 + 2919 973 2 0.42380 22.46800 20.18300 20.68300 # H2919 + 2920 974 1 -0.84760 9.36100 4.79600 19.61900 # O2920 + 2921 974 2 0.42380 8.99500 5.22200 18.77600 # H2921 + 2922 974 2 0.42380 10.19300 5.32400 19.45300 # H2922 + 2923 975 1 -0.84760 27.01500 7.03400 2.22100 # O2923 + 2924 975 2 0.42380 28.04900 7.10900 2.11500 # H2924 + 2925 975 2 0.42380 26.73100 7.87400 1.69400 # H2925 + 2926 976 1 -0.84760 3.68400 25.08900 23.94900 # O2926 + 2927 976 2 0.42380 3.37000 24.45900 24.65800 # H2927 + 2928 976 2 0.42380 4.71700 25.12100 23.99000 # H2928 + 2929 977 1 -0.84760 15.56400 28.53900 -0.79300 # O2929 + 2930 977 2 0.42380 15.51600 27.90500 -1.53600 # H2930 + 2931 977 2 0.42380 15.91500 27.91800 -0.04900 # H2931 + 2932 978 1 -0.84760 11.59700 12.21700 12.44700 # O2932 + 2933 978 2 0.42380 12.58500 11.83500 12.18100 # H2933 + 2934 978 2 0.42380 11.75300 13.09700 12.93800 # H2934 + 2935 979 1 -0.84760 25.65600 21.36700 6.38200 # O2935 + 2936 979 2 0.42380 25.71400 20.46600 6.86800 # H2936 + 2937 979 2 0.42380 26.47900 21.85000 6.73200 # H2937 + 2938 980 1 -0.84760 24.32900 6.83900 3.81300 # O2938 + 2939 980 2 0.42380 24.69400 5.94000 4.12200 # H2939 + 2940 980 2 0.42380 23.34000 6.78200 3.77900 # H2940 + 2941 981 1 -0.84760 0.86900 4.76800 3.28200 # O2941 + 2942 981 2 0.42380 0.96600 3.72200 3.49000 # H2942 + 2943 981 2 0.42380 0.85200 5.28800 4.15800 # H2943 + 2944 982 1 -0.84760 19.13800 23.57400 1.38400 # O2944 + 2945 982 2 0.42380 18.88900 24.55400 1.39300 # H2945 + 2946 982 2 0.42380 19.80700 23.39200 2.11900 # H2946 + 2947 983 1 -0.84760 6.53100 15.10900 26.06900 # O2947 + 2948 983 2 0.42380 6.10100 14.24000 26.22500 # H2948 + 2949 983 2 0.42380 7.57600 15.07800 25.95300 # H2949 + 2950 984 1 -0.84760 26.23600 8.42900 26.73400 # O2950 + 2951 984 2 0.42380 25.48000 8.39800 27.39900 # H2951 + 2952 984 2 0.42380 26.07400 7.74800 26.04700 # H2952 + 2953 985 1 -0.84760 24.57800 5.44600 8.08000 # O2953 + 2954 985 2 0.42380 24.47700 5.17400 7.05100 # H2954 + 2955 985 2 0.42380 23.65100 5.21700 8.41700 # H2955 + 2956 986 1 -0.84760 17.70800 1.71000 25.85400 # O2956 + 2957 986 2 0.42380 17.94700 1.97800 24.88200 # H2957 + 2958 986 2 0.42380 17.92600 0.76600 26.16300 # H2958 + 2959 987 1 -0.84760 3.39800 27.20600 22.11100 # O2959 + 2960 987 2 0.42380 3.61700 27.64700 21.25400 # H2960 + 2961 987 2 0.42380 3.92700 26.36400 22.40100 # H2961 + 2962 988 1 -0.84760 15.53600 18.22400 30.10500 # O2962 + 2963 988 2 0.42380 16.26400 18.07900 29.41900 # H2963 + 2964 988 2 0.42380 15.23600 17.22900 30.21600 # H2964 + 2965 989 1 -0.84760 18.67400 7.96200 20.94000 # O2965 + 2966 989 2 0.42380 18.15100 8.33300 20.11200 # H2966 + 2967 989 2 0.42380 17.97400 7.29100 21.31300 # H2967 + 2968 990 1 -0.84760 25.40900 21.16600 9.51300 # O2968 + 2969 990 2 0.42380 25.79200 21.14100 8.59800 # H2969 + 2970 990 2 0.42380 25.33300 22.17200 9.72600 # H2970 + 2971 991 1 -0.84760 19.75300 11.42500 13.98700 # O2971 + 2972 991 2 0.42380 19.83500 10.56700 14.48800 # H2972 + 2973 991 2 0.42380 19.00900 11.20900 13.35300 # H2973 + 2974 992 1 -0.84760 17.63800 13.68500 22.98500 # O2974 + 2975 992 2 0.42380 18.21300 12.84500 22.86900 # H2975 + 2976 992 2 0.42380 16.73000 13.27000 23.12100 # H2976 + 2977 993 1 -0.84760 27.39900 29.95700 26.23000 # O2977 + 2978 993 2 0.42380 27.70800 30.93500 26.31300 # H2978 + 2979 993 2 0.42380 26.69500 29.76400 26.96200 # H2979 + 2980 994 1 -0.84760 0.92500 26.26400 23.00600 # O2980 + 2981 994 2 0.42380 1.16900 26.54200 22.08600 # H2981 + 2982 994 2 0.42380 1.24800 26.99400 23.63500 # H2982 + 2983 995 1 -0.84760 10.67600 11.09800 15.98400 # O2983 + 2984 995 2 0.42380 10.30800 11.91200 16.45100 # H2984 + 2985 995 2 0.42380 9.86300 10.52900 15.64000 # H2985 + 2986 996 1 -0.84760 10.01800 17.14400 28.86700 # O2986 + 2987 996 2 0.42380 10.79400 17.22300 28.11500 # H2987 + 2988 996 2 0.42380 9.13000 17.25600 28.26800 # H2988 + 2989 997 1 -0.84760 7.67500 20.66300 23.83000 # O2989 + 2990 997 2 0.42380 8.37200 21.38200 24.04200 # H2990 + 2991 997 2 0.42380 7.87000 19.70500 24.21700 # H2991 + 2992 998 1 -0.84760 14.19000 12.06800 12.40500 # O2992 + 2993 998 2 0.42380 14.44200 12.51300 11.44100 # H2993 + 2994 998 2 0.42380 14.95300 12.46900 12.94900 # H2994 + 2995 999 1 -0.84760 29.27300 7.39000 0.56900 # O2995 + 2996 999 2 0.42380 28.67000 6.78700 0.03200 # H2996 + 2997 999 2 0.42380 29.05800 8.33200 0.22800 # H2997 + 2998 1000 1 -0.84760 12.04100 24.19700 27.58700 # O2998 + 2999 1000 2 0.42380 11.79500 24.66500 26.69800 # H2999 + 3000 1000 2 0.42380 11.47500 23.36800 27.42600 # H3000 + +Bonds + + 1 1 1 2 + 2 1 1 3 + 3 1 4 5 + 4 1 4 6 + 5 1 7 8 + 6 1 7 9 + 7 1 10 11 + 8 1 10 12 + 9 1 13 14 + 10 1 13 15 + 11 1 16 17 + 12 1 16 18 + 13 1 19 20 + 14 1 19 21 + 15 1 22 23 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999 1 2996 2995 2997 + 1000 1 2999 2998 3000 + +Pair Coeffs + + 1 0.1553 3.1655 + 2 0.0000 0.0000 + +Bond Coeffs + + 1 450.0000 1.0000 + +Angle Coeffs + + 1 55.0000 109.4700 diff --git a/examples/VISCOSITY/in.cos.1000SPCE b/examples/VISCOSITY/in.cos.1000SPCE new file mode 100644 index 0000000000..415341f0eb --- /dev/null +++ b/examples/VISCOSITY/in.cos.1000SPCE @@ -0,0 +1,53 @@ +# DFF generated Lammps input file + +units real +atom_style full +boundary p p p + +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +pair_modify tail yes +kspace_style pppm 1.0e-4 +dielectric 1.0 +special_bonds amber +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +read_data data.cos.1000SPCE + +variable T equal 300 +variable P equal 1.0 + +velocity all create ${T} 12345 mom yes rot yes dist gaussian + +timestep 1.0 + +# Constraint ################################## +fix com all momentum 100 linear 1 1 1 +fix rigid all shake 1e-4 20 0 b 1 a 1 + +# Viscosity ################################## +variable A equal 0.05e-5 # angstrom/fs^2 + +fix cos all accelerate/cos ${A} +compute cos all viscosity/cos + +variable density equal density +variable lz equal lz +variable vMax equal c_cos[7] # velocity of atoms at z=0 +variable invVis equal v_vMax/${A}/v_density*39.4784/v_lz/v_lz*100 # reciprocal of viscosity 1/Pa/s + +fix npt all npt temp ${T} ${T} 100 iso ${P} ${P} 1000 +fix_modify npt temp cos + +thermo_style custom step cpu temp press pe density v_vMax v_invVis +thermo_modify temp cos +thermo 100 +################################################ + +dump 1 all custom 10000 dump.lammpstrj id mol type element q xu yu zu +dump_modify 1 sort id element O H + +run 2000 diff --git a/examples/VISCOSITY/log.30Apr20.cos.1000SPCE.g++.1 b/examples/VISCOSITY/log.30Apr20.cos.1000SPCE.g++.1 new file mode 100644 index 0000000000..896539a093 --- /dev/null +++ b/examples/VISCOSITY/log.30Apr20.cos.1000SPCE.g++.1 @@ -0,0 +1,160 @@ +LAMMPS (3 Mar 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# DFF generated Lammps input file + +units real +atom_style full +boundary p p p + +pair_style lj/cut/coul/long 10.0 +pair_modify mix arithmetic +pair_modify tail yes +kspace_style pppm 1.0e-4 +dielectric 1.0 +special_bonds amber +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +read_data data.1000SPCE.lmp + orthogonal box = (0 0 0) to (31.043 31.043 31.043) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 2000 bonds + reading angles ... + 1000 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.00114917 secs + read_data CPU = 0.00953543 secs + +variable T equal 300 +variable P equal 1.0 + +velocity all create ${T} 12345 mom yes rot yes dist gaussian +velocity all create 300 12345 mom yes rot yes dist gaussian + +timestep 1.0 + +# Constraint ################################## +fix com all momentum 100 linear 1 1 1 +fix rigid all shake 1e-4 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 1000 = # of frozen angles + find clusters CPU = 0.000442737 secs + +# Viscosity ################################## +variable A equal 0.02e-5 # angstrom/fs^2 + +fix cos all accelerate/cos ${A} +fix cos all accelerate/cos 2e-07 +compute cos all viscosity/cos + +variable density equal density +variable lz equal lz +variable vMax equal c_cos[7] # velocity of atoms at z=0 +variable invVis equal v_vMax/${A}/v_density*39.4784/v_lz/v_lz*100 # reciprocal of viscosity 1/Pa/s +variable invVis equal v_vMax/2e-07/v_density*39.4784/v_lz/v_lz*100 + +fix npt all npt temp ${T} ${T} 100 iso ${P} ${P} 1000 +fix npt all npt temp 300 ${T} 100 iso ${P} ${P} 1000 +fix npt all npt temp 300 300 100 iso ${P} ${P} 1000 +fix npt all npt temp 300 300 100 iso 1 ${P} 1000 +fix npt all npt temp 300 300 100 iso 1 1 1000 +fix_modify npt temp cos + +thermo_style custom step cpu temp press pe density v_vMax v_invVis +thermo_modify temp cos +thermo 100 +################################################ + +dump 1 all custom 10000 dump.lammpstrj id mol type element q xu yu zu +dump_modify 1 sort id element O H + +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:332) + G vector (1/distance) = 0.263539 + grid = 16 16 16 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325342 + estimated relative force accuracy = 9.79757e-05 + using double precision MKL FFT + 3d grid and FFT values/proc = 3375 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 6 6 6 + 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 + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes +Step CPU Temp Press PotEng Density v_vMax v_invVis + 0 0 450.04468 9838.6886 -7651.736 0.99999331 0.0001293705 2649.9663 + 100 0.33736925 497.65155 2024.4827 -8342.2499 0.98595028 0.00019602427 4034.2452 + 200 0.67116638 446.48518 27.075082 -8908.9684 0.9652009 0.00027615455 5723.7907 + 300 0.99760895 401.79875 -776.99871 -9381.8986 0.95205822 0.00019626685 4086.6103 + 400 1.3239019 369.65373 -510.5336 -9803.6463 0.94817309 0.00022998514 4795.2142 + 500 1.6488092 343.35807 -936.31982 -10146.023 0.94840581 0.0001434423 2990.5423 + 600 1.9826063 319.86131 -1381.3302 -10405.812 0.95459202 6.6411532e-05 1381.5767 + 700 2.3172637 307.74606 -98.775733 -10643.5 0.96669652 0.00010446317 2164.0664 + 800 2.6562841 305.14214 -540.57804 -10865.742 0.97808367 5.4381233e-05 1122.1765 + 900 2.9938415 288.01316 639.00486 -10925.39 0.98686357 0.00010878474 2238.1355 + 1000 3.327893 295.07773 -226.06503 -11033.826 0.99128496 0.00011935058 2451.8608 + 1100 3.6618862 299.21578 306.34231 -11049.152 0.99552203 8.9538943e-05 1836.8166 + 1200 3.9984287 301.82462 85.804646 -11013.564 0.99713434 0.00015912276 3262.51 + 1300 4.3320735 308.6009 268.08897 -11009.836 0.99695358 0.00026212596 5374.72 + 1400 4.668875 298.36903 -258.75495 -10962.299 0.99503447 0.00033087355 6788.7027 + 1500 5.0003694 299.96073 99.512082 -10980.551 0.99315631 0.00033996557 6979.6425 + 1600 5.3367337 304.18018 -500.65441 -11002.054 0.9914558 0.00039075642 8026.9849 + 1700 5.6780828 301.63978 -499.07458 -10992.88 0.99234354 0.00038101175 7824.4738 + 1800 6.0140638 303.25858 640.03432 -11053.335 0.99553958 0.00041336203 8479.7267 + 1900 6.3532521 301.40882 208.28331 -11119.481 0.99534534 0.00032474734 6662.3144 + 2000 6.6938104 298.0462 -236.47954 -11162.212 0.99421846 0.00023869721 4898.8129 +Loop time of 6.69387 on 8 procs for 2000 steps with 3000 atoms + +Performance: 25.815 ns/day, 0.930 hours/ns, 298.781 timesteps/s +99.7% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.36 | 4.4981 | 4.6781 | 5.1 | 67.20 +Bond | 0.00074545 | 0.00088463 | 0.0012464 | 0.0 | 0.01 +Kspace | 0.86696 | 1.0476 | 1.1863 | 10.5 | 15.65 +Neigh | 0.37733 | 0.37785 | 0.3784 | 0.1 | 5.64 +Comm | 0.19874 | 0.20168 | 0.20729 | 0.6 | 3.01 +Output | 0.0015529 | 0.0015803 | 0.0017546 | 0.2 | 0.02 +Modify | 0.54083 | 0.55143 | 0.55445 | 0.6 | 8.24 +Other | | 0.01483 | | | 0.22 + +Nlocal: 375 ave 385 max 361 min +Histogram: 1 1 0 0 1 0 2 0 1 2 +Nghost: 5772.25 ave 5789 max 5757 min +Histogram: 1 1 2 0 0 0 2 0 0 2 +Neighs: 135285 ave 144189 max 127550 min +Histogram: 1 2 1 1 0 0 0 0 1 2 + +Total # of neighbors = 1082280 +Ave neighs/atom = 360.76 +Ave special neighs/atom = 2 +Neighbor list builds = 101 +Dangerous builds = 1 +Total wall time: 0:00:06 diff --git a/lib/atc/Function.cpp b/lib/atc/Function.cpp index 70f8bbfa41..062cbcb9b2 100644 --- a/lib/atc/Function.cpp +++ b/lib/atc/Function.cpp @@ -1,5 +1,11 @@ -#ifndef _WIN32 +#if !defined(_WIN32) + +#if defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) +#include +#else #include +#endif + #endif #include "Function.h" #include "ATC_Error.h" diff --git a/lib/voronoi/voro-make.patch b/lib/voronoi/voro-make.patch new file mode 100644 index 0000000000..f51bd08614 --- /dev/null +++ b/lib/voronoi/voro-make.patch @@ -0,0 +1,30 @@ +--- src/Makefile.orig 2020-05-03 03:50:23.501557199 -0400 ++++ src/Makefile 2020-05-03 03:53:32.147681674 -0400 +@@ -10,10 +10,10 @@ + # List of the common source files + objs=cell.o common.o container.o unitcell.o v_compute.o c_loops.o \ + v_base.o wall.o pre_container.o container_prd.o +-src=$(patsubst %.o,%.cc,$(objs)) ++src=$(objs:.o=.cc) + + # Makefile rules +-all: libvoro++.a voro++ ++all: depend libvoro++.a voro++ + + depend: + $(CXX) -MM $(src) >Makefile.dep +@@ -22,12 +22,12 @@ + + libvoro++.a: $(objs) + rm -f libvoro++.a +- ar rs libvoro++.a $^ ++ $(AR) rs libvoro++.a $(objs) + + voro++: libvoro++.a cmd_line.cc + $(CXX) $(CFLAGS) -L. -o voro++ cmd_line.cc -lvoro++ + +-%.o: %.cc ++.cc.o: + $(CXX) $(CFLAGS) -c $< + + help: Doxyfile $(SOURCE) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index e54c76397f..8ff0ddf455 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -926,7 +926,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy, - reinterpret_cast(NULL)); + static_cast(NULL)); } } @@ -947,7 +947,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, - reinterpret_cast(NULL)); + static_cast(NULL)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( @@ -960,7 +960,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, - reinterpret_cast(NULL)); + static_cast(NULL)); } else { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0])); @@ -983,7 +983,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, - reinterpret_cast(NULL)); + static_cast(NULL)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 540389f599..e9a8ff96c8 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -85,6 +85,8 @@ action comm_kokkos.cpp action comm_kokkos.h action comm_tiled_kokkos.cpp action comm_tiled_kokkos.h +action compute_coord_atom_kokkos.cpp +action compute_coord_atom_kokkos.h action compute_orientorder_atom_kokkos.cpp action compute_orientorder_atom_kokkos.h action compute_temp_kokkos.cpp diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp new file mode 100644 index 0000000000..d91bf5a82a --- /dev/null +++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp @@ -0,0 +1,249 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_coord_atom_kokkos.h" +#include +#include +#include "compute_orientorder_atom_kokkos.h" +#include "atom_kokkos.h" +#include "update.h" +#include "modify.h" +#include "neighbor_kokkos.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "group.h" +#include "memory_kokkos.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; + +#define INVOKED_PERATOM 8 + +/* ---------------------------------------------------------------------- */ + +template +ComputeCoordAtomKokkos::ComputeCoordAtomKokkos(LAMMPS *lmp, int narg, char **arg) : + ComputeCoordAtom(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + d_typelo = typename AT::t_int_1d("coord/atom:typelo",ncol); + d_typehi = typename AT::t_int_1d("coord/atom:typehi",ncol); + + auto h_typelo = Kokkos::create_mirror_view(d_typelo); + auto h_typehi = Kokkos::create_mirror_view(d_typehi); + + for (int i = 0; i < ncol; i++) { + h_typelo(i) = typelo[i]; + h_typehi(i) = typehi[i]; + } + + Kokkos::deep_copy(d_typelo,h_typelo); + Kokkos::deep_copy(d_typehi,h_typehi); +} + +/* ---------------------------------------------------------------------- */ + +template +ComputeCoordAtomKokkos::~ComputeCoordAtomKokkos() +{ + if (copymode) return; + + memoryKK->destroy_kokkos(k_cvec,cvec); + memoryKK->destroy_kokkos(k_carray,carray); +} + +/* ---------------------------------------------------------------------- */ + +template +void ComputeCoordAtomKokkos::init() +{ + ComputeCoordAtom::init(); + + // need an occasional full neighbor list + + // irequest = neigh request made by parent class + + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = std::is_same::value && + !std::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = std::is_same::value; +} + +/* ---------------------------------------------------------------------- */ + +template +void ComputeCoordAtomKokkos::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow coordination array if necessary + + if (atom->nmax > nmax) { + if (ncol == 1) { + memoryKK->destroy_kokkos(k_cvec,cvec); + nmax = atom->nmax; + memoryKK->create_kokkos(k_cvec,cvec,nmax,"coord/atom:cvec"); + vector_atom = cvec; + d_cvec = k_cvec.template view(); + } else { + memoryKK->destroy_kokkos(k_carray,carray); + nmax = atom->nmax; + memoryKK->create_kokkos(k_carray,carray,nmax,ncol,"coord/atom:carray"); + array_atom = carray; + d_carray = k_carray.template view(); + } + } + + if (cstyle == ORIENT) { + if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) { + c_orientorder->compute_peratom(); + c_orientorder->invoked_flag |= INVOKED_PERATOM; + } + nqlist = c_orientorder->nqlist; + normv = c_orientorder->array_atom; + comm->forward_comm_compute(this); + + if (!c_orientorder->kokkosable) + error->all(FLERR,"Must use compute orientorder/atom/kk with compute coord/atom/kk"); + + if (c_orientorder->execution_space == Host) { + ComputeOrientOrderAtomKokkos* c_orientorder_kk; + c_orientorder_kk = (ComputeOrientOrderAtomKokkos*) c_orientorder; + c_orientorder_kk->k_qnarray.modify(); + c_orientorder_kk->k_qnarray.sync(); + d_normv = c_orientorder_kk->k_qnarray.view(); + } else { + ComputeOrientOrderAtomKokkos* c_orientorder_kk; + c_orientorder_kk = (ComputeOrientOrderAtomKokkos*) c_orientorder; + c_orientorder_kk->k_qnarray.modify(); + c_orientorder_kk->k_qnarray.sync(); + d_normv = c_orientorder_kk->k_qnarray.view(); + } + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + // compute coordination number(s) for each atom in group + // use full neighbor list to count atoms less than cutoff + + atomKK->sync(execution_space,X_MASK|TYPE_MASK|MASK_MASK); + x = atomKK->k_x.view(); + type = atomKK->k_type.view(); + mask = atomKK->k_mask.view(); + + copymode = 1; + if (cstyle == CUTOFF) { + if (ncol == 1) { + typename Kokkos::RangePolicy > policy(0,inum); + Kokkos::parallel_for("ComputeCoordAtom",policy,*this); + } else { + typename Kokkos::RangePolicy > policy(0,inum); + Kokkos::parallel_for("ComputeCoordAtom",policy,*this); + } + } else if (cstyle == ORIENT) { + typename Kokkos::RangePolicy > policy(0,inum); + Kokkos::parallel_for("ComputeCoordAtom",policy,*this); + } + copymode = 0; + + if (ncol == 1 || cstyle == ORIENT) { + k_cvec.modify(); + k_cvec.sync(); + } else { + k_carray.modify(); + k_carray.sync(); + } + +} + +template +template +KOKKOS_INLINE_FUNCTION +void ComputeCoordAtomKokkos::operator()(TagComputeCoordAtom, const int &ii) const +{ + const int i = d_ilist[ii]; + if (NCOL == 1 || CSTYLE == ORIENT) + d_cvec(i) = 0.0; + else + for (int m = 0; m < ncol; m++) d_carray(i,m) = 0.0; + if (mask[i] & groupbit) { + const X_FLOAT xtmp = x(i,0); + const X_FLOAT ytmp = x(i,1); + const X_FLOAT ztmp = x(i,2); + const int jnum = d_numneigh[i]; + + int n = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + + if (NCOL == 1) + if (!(mask[j] & jgroupbit)) continue; + + const int jtype = type[j]; + const F_FLOAT delx = x(j,0) - xtmp; + const F_FLOAT dely = x(j,1) - ytmp; + const F_FLOAT delz = x(j,2) - ztmp; + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if (rsq < cutsq) { + if (CSTYLE == CUTOFF) { + if (NCOL == 1) { + if (jtype >= d_typelo[0] && jtype <= d_typehi[0]) + n++; + } else { + for (int m = 0; m < ncol; m++) + if (jtype >= d_typelo[m] && jtype <= d_typehi[m]) + d_carray(i,m) += 1.0; + } + } else if (CSTYLE == ORIENT) { + double dot_product = 0.0; + for (int m=0; m < 2*(2*l+1); m++) { + dot_product += d_normv(i,nqlist+m)*d_normv(j,nqlist+m); + } + if (dot_product > threshold) n++; + } + } + } + + if (NCOL == 1 || CSTYLE == ORIENT) + d_cvec[i] = n; + } + +} + +namespace LAMMPS_NS { +template class ComputeCoordAtomKokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class ComputeCoordAtomKokkos; +#endif +} diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h new file mode 100644 index 0000000000..f292994a18 --- /dev/null +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -0,0 +1,78 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(coord/atom/kk,ComputeCoordAtomKokkos) +ComputeStyle(coord/atom/kk/device,ComputeCoordAtomKokkos) +ComputeStyle(coord/atom/kk/host,ComputeCoordAtomKokkos) + +#else + +#ifndef LMP_COMPUTE_COORD_ATOM_KOKKOS_H +#define LMP_COMPUTE_COORD_ATOM_KOKKOS_H + +#include "compute_coord_atom.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +struct TagComputeCoordAtom{}; + +template +class ComputeCoordAtomKokkos : public ComputeCoordAtom { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + + ComputeCoordAtomKokkos(class LAMMPS *, int, char **); + virtual ~ComputeCoordAtomKokkos(); + void init(); + void compute_peratom(); + enum {NONE,CUTOFF,ORIENT}; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagComputeCoordAtom, const int&) const; + + private: + int inum; + + typename AT::t_x_array_randomread x; + typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_int_1d mask; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + typename AT::t_int_1d d_typelo; + typename AT::t_int_1d d_typehi; + + DAT::tdual_float_1d k_cvec; + typename AT::t_float_1d d_cvec; + DAT::tdual_float_2d k_carray; + typename AT::t_float_2d d_carray; + + typename AT::t_float_2d d_normv; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index fc88136e8c..04dd343af6 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -38,7 +38,8 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int int in_klo, int in_khi, int out_ilo, int out_ihi, int out_jlo, int out_jhi, int out_klo, int out_khi, - int scaled, int permute, int *nbuf, int usecollective) : + int scaled, int permute, int *nbuf, int usecollective, + int usecuda_aware) : Pointers(lmp) { int nthreads = lmp->kokkos->nthreads; @@ -70,7 +71,7 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int plan = fft_3d_create_plan_kokkos(comm,nfast,nmid,nslow, in_ilo,in_ihi,in_jlo,in_jhi,in_klo,in_khi, out_ilo,out_ihi,out_jlo,out_jhi,out_klo,out_khi, - scaled,permute,nbuf,usecollective,nthreads); + scaled,permute,nbuf,usecollective,nthreads,usecuda_aware); if (plan == NULL) error->one(FLERR,"Could not create 3d FFT plan"); } @@ -368,6 +369,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, 2 = permute twice = slow->fast, fast->mid, mid->slow nbuf returns size of internal storage buffers used by FFT usecollective use collective MPI operations for remapping data + usecuda_aware use CUDA-Aware MPI or not ------------------------------------------------------------------------- */ template @@ -378,7 +380,7 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl int out_ilo, int out_ihi, int out_jlo, int out_jhi, int out_klo, int out_khi, int scaled, int permute, int *nbuf, int usecollective, - int nthreads) + int nthreads, int usecuda_aware) { struct fft_plan_3d_kokkos *plan; int me,nprocs; @@ -435,7 +437,8 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl plan->pre_plan = remapKK->remap_3d_create_plan_kokkos(comm,in_ilo,in_ihi,in_jlo,in_jhi,in_klo,in_khi, first_ilo,first_ihi,first_jlo,first_jhi, - first_klo,first_khi,2,0,0,FFT_PRECISION,0); + first_klo,first_khi,2,0,0,FFT_PRECISION, + usecollective,usecuda_aware); if (plan->pre_plan == NULL) return NULL; } @@ -460,7 +463,7 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl first_klo,first_khi, second_ilo,second_ihi,second_jlo,second_jhi, second_klo,second_khi,2,1,0,FFT_PRECISION, - usecollective); + usecollective,usecuda_aware); if (plan->mid1_plan == NULL) return NULL; // 1d FFTs along mid axis @@ -500,7 +503,8 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl second_jlo,second_jhi,second_klo,second_khi, second_ilo,second_ihi, third_jlo,third_jhi,third_klo,third_khi, - third_ilo,third_ihi,2,1,0,FFT_PRECISION,usecollective); + third_ilo,third_ihi,2,1,0,FFT_PRECISION, + usecollective,usecuda_aware); if (plan->mid2_plan == NULL) return NULL; // 1d FFTs along slow axis @@ -527,7 +531,8 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl third_klo,third_khi,third_ilo,third_ihi, third_jlo,third_jhi, out_klo,out_khi,out_ilo,out_ihi, - out_jlo,out_jhi,2,(permute+1)%3,0,FFT_PRECISION,0); + out_jlo,out_jhi,2,(permute+1)%3,0,FFT_PRECISION, + usecollective,usecuda_aware); if (plan->post_plan == NULL) return NULL; } diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index ffdd2a38ce..192d2cb7da 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -77,7 +77,7 @@ class FFT3dKokkos : protected Pointers { FFT3dKokkos(class LAMMPS *, MPI_Comm, int,int,int,int,int,int,int,int,int,int,int,int,int,int,int, - int,int,int *,int); + int,int,int *,int,int); ~FFT3dKokkos(); void compute(typename FFT_AT::t_FFT_SCALAR_1d, typename FFT_AT::t_FFT_SCALAR_1d, int); void timing1d(typename FFT_AT::t_FFT_SCALAR_1d, int, int); @@ -95,7 +95,7 @@ class FFT3dKokkos : protected Pointers { struct fft_plan_3d_kokkos *fft_3d_create_plan_kokkos(MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, - int, int, int *, int, int); + int, int, int *, int, int, int); void fft_3d_destroy_plan_kokkos(struct fft_plan_3d_kokkos *); diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index d0329eb24c..0a2d05096c 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -289,7 +289,10 @@ void NPairKokkos::build(NeighList *list_) if (team_size <= team_size_max) { Kokkos::TeamPolicy config((mbins+factor-1)/factor,team_size); Kokkos::parallel_for(config, f); - } else Kokkos::parallel_for(nall, f); // fall back to flat method + } else { // fall back to flat method + f.sharedsize = 0; + Kokkos::parallel_for(nall, f); + } } else Kokkos::parallel_for(nall, f); #else diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 0940bda7ac..68a72c9a53 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -840,21 +840,23 @@ void PPPMKokkos::allocate() // 2nd FFT returns data in 3d brick decomposition // remap takes data from 3d brick to FFT decomposition + int collective_flag = 0; // not yet supported in Kokkos version + int cuda_aware_flag = lmp->kokkos->cuda_aware_flag; int tmp; fft1 = new FFT3dKokkos(lmp,world,nx_pppm,ny_pppm,nz_pppm, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, - 0,0,&tmp,collective_flag); + 0,0,&tmp,collective_flag,cuda_aware_flag); fft2 = new FFT3dKokkos(lmp,world,nx_pppm,ny_pppm,nz_pppm, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, - 0,0,&tmp,collective_flag); + 0,0,&tmp,collective_flag,cuda_aware_flag); remap = new RemapKokkos(lmp,world, nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in, nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft, - 1,0,0,FFT_PRECISION,collective_flag); + 1,0,0,FFT_PRECISION,collective_flag,cuda_aware_flag); // create ghost grid object for rho and electric field communication diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index e94a4ddd9f..604b438a89 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -38,12 +38,14 @@ RemapKokkos::RemapKokkos(LAMMPS *lmp, MPI_Comm comm, int out_ilo, int out_ihi, int out_jlo, int out_jhi, int out_klo, int out_khi, int nqty, int permute, int memory, - int precision, int usecollective) : Pointers(lmp) + int precision, int usecollective, + int usecuda_aware) : Pointers(lmp) { plan = remap_3d_create_plan_kokkos(comm, in_ilo,in_ihi,in_jlo,in_jhi,in_klo,in_khi, out_ilo,out_ihi,out_jlo,out_jhi,out_klo,out_khi, - nqty,permute,memory,precision,usecollective); + nqty,permute,memory,precision,usecollective, + usecuda_aware); if (plan == NULL) error->one(FLERR,"Could not create 3d remap plan"); } @@ -119,20 +121,36 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d // post all recvs into scratch space + FFT_SCALAR* v_scratch = d_scratch.data(); + if (!plan->usecuda_aware) { + plan->h_scratch = Kokkos::create_mirror_view(d_scratch); + v_scratch = plan->h_scratch.data(); + } + for (irecv = 0; irecv < plan->nrecv; irecv++) { - FFT_SCALAR* scratch = d_scratch.data() + plan->recv_bufloc[irecv]; + FFT_SCALAR* scratch = v_scratch + plan->recv_bufloc[irecv]; MPI_Irecv(scratch,plan->recv_size[irecv], MPI_FFT_SCALAR,plan->recv_proc[irecv],0, plan->comm,&plan->request[irecv]); } + FFT_SCALAR* v_sendbuf = plan->d_sendbuf.data(); + if (!plan->usecuda_aware) { + plan->h_sendbuf = Kokkos::create_mirror_view(plan->d_sendbuf); + v_sendbuf = plan->h_sendbuf.data(); + } + // send all messages to other procs for (isend = 0; isend < plan->nsend; isend++) { int in_offset = plan->send_offset[isend]; plan->pack(d_in,in_offset, plan->d_sendbuf,0,&plan->packplan[isend]); - MPI_Send(plan->d_sendbuf.data(),plan->send_size[isend],MPI_FFT_SCALAR, + + if (!plan->usecuda_aware) + Kokkos::deep_copy(plan->h_sendbuf,plan->d_sendbuf); + + MPI_Send(v_sendbuf,plan->send_size[isend],MPI_FFT_SCALAR, plan->send_proc[isend],0,plan->comm); } @@ -161,6 +179,9 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d int scratch_offset = plan->recv_bufloc[irecv]; int out_offset = plan->recv_offset[irecv]; + if (!plan->usecuda_aware) + Kokkos::deep_copy(d_scratch,plan->h_scratch); + plan->unpack(d_scratch,scratch_offset, d_out,out_offset,&plan->unpackplan[irecv]); } @@ -189,6 +210,7 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d 1 = single precision (4 bytes per datum) 2 = double precision (8 bytes per datum) usecollective whether to use collective MPI or point-to-point + usecuda_aware whether to use CUDA-Aware MPI or not ------------------------------------------------------------------------- */ template @@ -198,7 +220,8 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat int in_klo, int in_khi, int out_ilo, int out_ihi, int out_jlo, int out_jhi, int out_klo, int out_khi, - int nqty, int permute, int memory, int precision, int usecollective) + int nqty, int permute, int memory, int precision, + int usecollective, int usecuda_aware) { struct remap_plan_3d_kokkos *plan; @@ -216,6 +239,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan = new struct remap_plan_3d_kokkos; if (plan == NULL) return NULL; plan->usecollective = usecollective; + plan->usecuda_aware = usecuda_aware; // store parameters in local data structs diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index 9f1334be26..d6e4ab828e 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -28,7 +28,9 @@ struct remap_plan_3d_kokkos { typedef DeviceType device_type; typedef FFTArrayTypes FFT_AT; typename FFT_AT::t_FFT_SCALAR_1d d_sendbuf; // buffer for MPI sends + FFT_HAT::t_FFT_SCALAR_1d h_sendbuf; // host buffer for MPI sends typename FFT_AT::t_FFT_SCALAR_1d d_scratch; // scratch buffer for MPI recvs + FFT_HAT::t_FFT_SCALAR_1d h_scratch; // host scratch buffer for MPI recvs void (*pack)(typename FFT_AT::t_FFT_SCALAR_1d_um, int, typename FFT_AT::t_FFT_SCALAR_1d_um, int, struct pack_plan_3d *); // which pack function to use void (*unpack)(typename FFT_AT::t_FFT_SCALAR_1d_um, int, typename FFT_AT::t_FFT_SCALAR_1d_um, int, struct pack_plan_3d *); @@ -51,6 +53,7 @@ struct remap_plan_3d_kokkos { int usecollective; // use collective or point-to-point MPI int commringlen; // length of commringlist int *commringlist; // ranks on communication ring of this plan + int usecuda_aware; // use CUDA-Aware MPI or not }; template @@ -60,7 +63,7 @@ class RemapKokkos : protected Pointers { typedef FFTArrayTypes FFT_AT; RemapKokkos(class LAMMPS *); RemapKokkos(class LAMMPS *, MPI_Comm,int,int,int,int,int,int, - int,int,int,int,int,int,int,int,int,int,int); + int,int,int,int,int,int,int,int,int,int,int,int); ~RemapKokkos(); void perform(typename FFT_AT::t_FFT_SCALAR_1d, typename FFT_AT::t_FFT_SCALAR_1d, typename FFT_AT::t_FFT_SCALAR_1d); @@ -70,7 +73,7 @@ class RemapKokkos : protected Pointers { struct remap_plan_3d_kokkos *remap_3d_create_plan_kokkos(MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, - int, int, int, int, int); + int, int, int, int, int, int); void remap_3d_destroy_plan_kokkos(struct remap_plan_3d_kokkos *); }; diff --git a/src/MISC/xdr_compat.h b/src/MISC/xdr_compat.h index 5dfa01e0e8..60cae1662e 100644 --- a/src/MISC/xdr_compat.h +++ b/src/MISC/xdr_compat.h @@ -59,7 +59,7 @@ extern "C" { typedef int bool_t; -#if defined(__MINGW32__) || defined(__APPLE__) +#if defined(__MINGW32__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) typedef char * caddr_t; typedef unsigned int u_int; #endif diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index bd143c4c94..4efed0d337 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -102,7 +102,7 @@ void VerletLRTIntel::setup(int flag) } #if defined(_LMP_INTEL_LRT_PTHREAD) - #if defined(__linux) + #if defined(__linux__) if (comm->me == 0) { cpu_set_t cpuset; sched_getaffinity(0, sizeof(cpuset), &cpuset); diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp index ac5718914c..60264b87cb 100644 --- a/src/USER-MEAMC/meam_setup_global.cpp +++ b/src/USER-MEAMC/meam_setup_global.cpp @@ -67,8 +67,15 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt* case DIA3: this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0; break; - //default: - // error + case B1: + case B2: + case C11: + case L12: + // do nothing + break; + default: + ; + // error } } diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 91d630e560..27b6efb518 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -38,6 +38,7 @@ compute momentum, Rupert Nash (University of Edinburgh), r.nash at epcc.ed.ac.uk compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 +compute viscosity/cos, Zheng Gong (ENS de Lyon), z.gong@outlook.com, 24 Apr 20 compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16 dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 dihedral_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12 @@ -46,6 +47,7 @@ dihedral_style quadratic, Loukas Peristeras, loukas.peristeras at scienomics.com dihedral_style spherical, Andrew Jewett, jewett.aij@gmail.com, 15 Jul 16 dihedral_style table, Andrew Jewett, jewett.aij@gmail.com, 10 Jan 12 dihedral_style table/cut, Mike Salerno, ksalerno@pha.jhu.edu, 11 May 18 +fix accelerate/cos, Zheng Gong (ENS de Lyon), z.gong@outlook.com, 24 Apr 20 fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 fix ave/correlate/long, Jorge Ramirez (UPM Madrid), jorge.ramirez at upm.es, 21 Oct 2015 fix electron/stopping, Konstantin Avchaciov, k.avchachov at gmail.com, 26 Feb 2019 diff --git a/src/USER-MISC/compute_viscosity_cos.cpp b/src/USER-MISC/compute_viscosity_cos.cpp new file mode 100644 index 0000000000..64103d2653 --- /dev/null +++ b/src/USER-MISC/compute_viscosity_cos.cpp @@ -0,0 +1,293 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zheng GONG (ENS de Lyon, z.gong@outlook.com) +------------------------------------------------------------------------- */ + +#include +#include "compute_viscosity_cos.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "domain.h" +#include "comm.h" +#include "group.h" +#include "error.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +ComputeViscosityCos::ComputeViscosityCos(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) { + if (narg != 3) error->all(FLERR, "Illegal compute viscosity/cos command"); + + scalar_flag = vector_flag = 1; + size_vector = 7; + extscalar = 0; + extvector = -1; + extlist = new int[7]{1,1,1,1,1,1,0}; + tempflag = 1; + tempbias = 1; + + maxbias = 0; + vbiasall = NULL; + + vector = new double[7]; +} + +/* ---------------------------------------------------------------------- */ + +ComputeViscosityCos::~ComputeViscosityCos() { + if (!copymode) + delete[] vector; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeViscosityCos::setup() { + dynamic = 0; + if (dynamic_user || group->dynamic[igroup]) dynamic = 1; + dof_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeViscosityCos::dof_compute() { + adjust_dof_fix(); + natoms_temp = group->count(igroup); + dof = domain->dimension * natoms_temp; + dof -= extra_dof + fix_dof; + if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); + else tfactor = 0.0; +} + +/* ---------------------------------------------------------------------- */ +void ComputeViscosityCos::calc_V() { + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + double **x = atom->x; + double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double massone; + + double V_m[2]; + double V_m_local[2] = {0, 0}; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + V_m_local[0] += + 2 * massone * v[i][0] * cos(MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + V_m_local[1] += massone; + } + + MPI_Allreduce(V_m_local, V_m, 2, MPI_DOUBLE, MPI_SUM, world); + V = V_m[0] / V_m[1]; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeViscosityCos::compute_scalar() { + invoked_scalar = update->ntimestep; + + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + double **x = atom->x; + double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double t = 0.0; + double vx_acc; + double massone; + + calc_V(); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + vx_acc = V * cos(MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + t += ((v[i][0] - vx_acc) * (v[i][0] - vx_acc) + v[i][1] * v[i][1] + + v[i][2] * v[i][2]) * massone; + } + + MPI_Allreduce(&t, &scalar, 1, MPI_DOUBLE, MPI_SUM, world); + if (dynamic) dof_compute(); + if (dof < 0.0 && natoms_temp > 0.0) + error->all(FLERR, "Temperature compute degrees of freedom < 0"); + scalar *= tfactor; + return scalar; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeViscosityCos::compute_vector() { + int i; + + invoked_vector = update->ntimestep; + + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + double **x = atom->x; + double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double vx_acc; + + double massone, t[6]; + for (i = 0; i < 6; i++) t[i] = 0.0; + + for (i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + vx_acc = V * cos(MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + t[0] += massone * (v[i][0] - vx_acc) * (v[i][0] - vx_acc); + t[1] += massone * v[i][1] * v[i][1]; + t[2] += massone * v[i][2] * v[i][2]; + t[3] += massone * (v[i][0] - vx_acc) * v[i][1]; + t[4] += massone * (v[i][0] - vx_acc) * v[i][2]; + t[5] += massone * v[i][1] * v[i][2]; + } + + MPI_Allreduce(t, vector, 6, MPI_DOUBLE, MPI_SUM, world); + for (i = 0; i < 6; i++) vector[i] *= force->mvv2e; + vector[6] = V; +} + + +/* ---------------------------------------------------------------------- + remove velocity bias from atom I to leave thermal velocity +------------------------------------------------------------------------- */ + +void ComputeViscosityCos::remove_bias(int i, double *v) { + + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + double **x = atom->x; + + vbias[0] = V * cos(MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + vbias[1] = 0; + vbias[2] = 0; + v[0] -= vbias[0]; +// v[1] -= vbias[1]; +// v[2] -= vbias[2]; +} + +/* ---------------------------------------------------------------------- + remove velocity bias from atom I to leave thermal velocity +------------------------------------------------------------------------- */ + +void ComputeViscosityCos::remove_bias_thr(int i, double *v, double *b) { + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + double **x = atom->x; + + b[0] = V * cos(MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + b[1] = 0; + b[2] = 0; + v[0] -= b[0]; +// v[1] -= b[1]; +// v[2] -= b[2]; +} + +/* ---------------------------------------------------------------------- + remove velocity bias from all atoms to leave thermal velocity +------------------------------------------------------------------------- */ + +void ComputeViscosityCos::remove_bias_all() { + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + double **x = atom->x; + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + vbiasall[i][0] = V * cos(MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + vbiasall[i][1] = 0; + vbiasall[i][2] = 0; + v[i][0] -= vbiasall[i][0]; +// v[i][1] -= vbiasall[i][1]; +// v[i][2] -= vbiasall[i][2]; + } +} + +/* ---------------------------------------------------------------------- + add back in velocity bias to atom I removed by remove_bias() + assume remove_bias() was previously called +------------------------------------------------------------------------- */ + +void ComputeViscosityCos::restore_bias(int i, double *v) { + v[0] += vbias[0]; + v[1] += vbias[1]; + v[2] += vbias[2]; +} + +/* ---------------------------------------------------------------------- + add back in velocity bias to atom I removed by remove_bias_thr() + assume remove_bias_thr() was previously called with the same buffer b +------------------------------------------------------------------------- */ + +void ComputeViscosityCos::restore_bias_thr(int i, double *v, double *b) { + v[0] += b[0]; + v[1] += b[1]; + v[2] += b[2]; +} + +/* ---------------------------------------------------------------------- + add back in velocity bias to all atoms removed by remove_bias_all() + assume remove_bias_all() was previously called +------------------------------------------------------------------------- */ + +void ComputeViscosityCos::restore_bias_all() { + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + v[i][0] += vbiasall[i][0]; + v[i][1] += vbiasall[i][1]; + v[i][2] += vbiasall[i][2]; + } +} + diff --git a/src/USER-MISC/compute_viscosity_cos.h b/src/USER-MISC/compute_viscosity_cos.h new file mode 100644 index 0000000000..7bc27a9541 --- /dev/null +++ b/src/USER-MISC/compute_viscosity_cos.h @@ -0,0 +1,73 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zheng GONG (ENS de Lyon, z.gong@outlook.com) +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(viscosity/cos,ComputeViscosityCos) + +#else + +#ifndef LMP_COMPUTE_VISCOSITY_COS_H +#define LMP_COMPUTE_VISCOSITY_COS_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeViscosityCos : public Compute { + public: + ComputeViscosityCos(class LAMMPS *, int, char **); + virtual ~ComputeViscosityCos(); + void init() {} + void setup(); + virtual double compute_scalar(); + virtual void compute_vector(); + + void remove_bias(int, double *); + void remove_bias_thr(int, double *, double *); + void remove_bias_all(); + void restore_bias(int, double *); + void restore_bias_thr(int, double *, double *); + void restore_bias_all(); + + protected: + double tfactor; + double V; + + void dof_compute(); + void calc_V(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Temperature compute degrees of freedom < 0 + +This should not happen if you are calculating the temperature +on a valid set of atoms. + +*/ diff --git a/src/USER-MISC/fix_accelerate_cos.cpp b/src/USER-MISC/fix_accelerate_cos.cpp new file mode 100644 index 0000000000..0d3b66d3f5 --- /dev/null +++ b/src/USER-MISC/fix_accelerate_cos.cpp @@ -0,0 +1,85 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zheng GONG (ENS de Lyon, z.gong@outlook.com) +------------------------------------------------------------------------- */ + +#include "fix_accelerate_cos.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "input.h" +#include "variable.h" +#include "memory.h" +#include "error.h" +#include "force.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixAccelerateCos::FixAccelerateCos(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) { + if (narg < 4) error->all(FLERR, "Illegal fix accelerate/cos command"); + acceleration = force->numeric(FLERR, arg[3]); + if (domain->dimension == 2) + error->all(FLERR,"Fix accelerate/cos cannot be used with 2d systems"); +} + +/* ---------------------------------------------------------------------- */ + +int FixAccelerateCos::setmask() { + int mask = 0; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixAccelerateCos::setup(int vflag) { + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixAccelerateCos::post_force(int vflag) { + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double massone, force_x, acc_x; + double zlo = domain->boxlo[2]; + double zhi = domain->boxhi[2]; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + acc_x = acceleration * + cos(MathConst::MY_2PI * (x[i][2] - zlo) / (zhi - zlo)); + force_x = acc_x * massone * force->mvv2e; + + f[i][0] += force_x; + } +} diff --git a/src/USER-MISC/fix_accelerate_cos.h b/src/USER-MISC/fix_accelerate_cos.h new file mode 100644 index 0000000000..e1e6c9f1b9 --- /dev/null +++ b/src/USER-MISC/fix_accelerate_cos.h @@ -0,0 +1,61 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zheng GONG (ENS de Lyon, z.gong@outlook.com) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(accelerate/cos,FixAccelerateCos) + +#else + +#ifndef LMP_FIX_ACCELERATE_COS_H +#define LMP_FIX_ACCELERATE_COS_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixAccelerateCos: public Fix { + public: + FixAccelerateCos(class LAMMPS *, int, char **); + virtual ~FixAccelerateCos() {}; + int setmask(); + virtual void init() {}; + void setup(int); + virtual void post_force(int); + + protected: + double acceleration; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix accelerate/cos cannot be used with 2d systems + +Self-explanatory. + +*/ diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp index 3a28e47cda..4d548d585a 100644 --- a/src/USER-MISC/fix_ave_correlate_long.cpp +++ b/src/USER-MISC/fix_ave_correlate_long.cpp @@ -495,7 +495,7 @@ void FixAveCorrelateLong::end_of_step() if(overwrite) fseek(fp,filepos,SEEK_SET); fprintf(fp,"# Timestep: " BIGINT_FORMAT "\n", ntimestep); for (unsigned int i=0;idt); + fprintf(fp, "%lg ", t[i]*update->dt*nevery); for (int j=0;j N - 2 ) klo = N - 2; int khi = klo + 1; double a = Xs[khi] - x; @@ -170,7 +170,7 @@ protected: return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi]) * (h*h) / 6.0; #else // For a spline with grid points, we can directly calculate the interval X is in. - int klo = (int)(x / h); + int klo = (int)(x*inv_h); if ( klo > N - 2 ) klo = N - 2; int khi = klo + 1; double a = Xs[khi] - x; @@ -207,6 +207,7 @@ protected: int isGridSpline; // Indicates that all spline knots are on a regular grid. double h; // The distance between knots if this is a grid spline with equidistant knots. double hsq; // The squared distance between knots if this is a grid spline with equidistant knots. + double inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots. double xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0. }; diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index 8743fb8e4a..73b1373fad 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -508,7 +508,7 @@ int PairReaxCOMP::estimate_reax_lists() num_nbrs += numneigh[i]; } - int new_estimate = MAX (num_nbrs, mincap*MIN_NBRS); + int new_estimate = MAX(num_nbrs, mincap*REAX_MIN_NBRS); return new_estimate; } diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index 381b2e5525..ee4670fe59 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -310,7 +310,7 @@ void Validate_ListsOMP(reax_system *system, storage * /*workspace*/, reax_list * Hindex = system->my_atoms[i].Hindex; if (Hindex > -1) { system->my_atoms[i].num_hbonds = - (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS )); + (int)(MAX(Num_Entries(Hindex,hbonds)*saferzone,system->minhbonds)); if (Hindex < numH-1) comp = Start_Index(Hindex+1, hbonds); diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index 66f1acf91c..4ef214bf47 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -68,7 +68,7 @@ int Init_ListsOMP(reax_system *system, control_params *control, system->my_atoms[i].num_hbonds = hb_top[i]; total_hbonds += hb_top[i]; } - total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS )); + total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND, *lists+HBONDS ) ) { diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 924b6806de..e3b9903cbf 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -43,11 +43,8 @@ using namespace LAMMPS_NS; using namespace FixConst; #define EV_TO_KCAL_PER_MOL 14.4 -//#define DANGER_ZONE 0.95 -//#define LOOSE_ZONE 0.7 #define SQR(x) ((x)*(x)) #define CUBE(x) ((x)*(x)*(x)) -#define MIN_NBRS 100 static const char cite_fix_qeq_reax[] = "fix qeq/reax command:\n\n" @@ -300,8 +297,8 @@ void FixQEqReax::allocate_matrix() mincap = reaxc->system->mincap; safezone = reaxc->system->safezone; } else { - mincap = MIN_CAP; - safezone = SAFE_ZONE; + mincap = REAX_MIN_CAP; + safezone = REAX_SAFE_ZONE; } n = atom->nlocal; @@ -324,7 +321,7 @@ void FixQEqReax::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS); + m_cap = MAX( (int)(m * safezone), mincap * REAX_MIN_NBRS); H.n = n_cap; H.m = m_cap; diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 28f9a193c4..4cd8046b7c 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -244,9 +244,10 @@ void PairReaxC::settings(int narg, char **arg) qeqflag = 1; control->lgflag = 0; control->enobondsflag = 1; - system->mincap = MIN_CAP; - system->safezone = SAFE_ZONE; - system->saferzone = SAFER_ZONE; + system->mincap = REAX_MIN_CAP; + system->minhbonds = REAX_MIN_HBONDS; + system->safezone = REAX_SAFE_ZONE; + system->saferzone = REAX_SAFER_ZONE; // process optional keywords @@ -265,7 +266,7 @@ void PairReaxC::settings(int narg, char **arg) else if (strcmp(arg[iarg+1],"no") == 0) control->enobondsflag = 0; else error->all(FLERR,"Illegal pair_style reax/c command"); iarg += 2; - } else if (strcmp(arg[iarg],"lgvdw") == 0) { + } else if (strcmp(arg[iarg],"lgvdw") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); if (strcmp(arg[iarg+1],"yes") == 0) control->lgflag = 1; else if (strcmp(arg[iarg+1],"no") == 0) control->lgflag = 0; @@ -284,6 +285,12 @@ void PairReaxC::settings(int narg, char **arg) if (system->mincap < 0) error->all(FLERR,"Illegal pair_style reax/c mincap command"); iarg += 2; + } else if (strcmp(arg[iarg],"minhbonds") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command"); + system->minhbonds = force->inumeric(FLERR,arg[iarg+1]); + if (system->minhbonds < 0) + error->all(FLERR,"Illegal pair_style reax/c minhbonds command"); + iarg += 2; } else error->all(FLERR,"Illegal pair_style reax/c command"); } @@ -712,7 +719,7 @@ int PairReaxC::estimate_reax_lists() free( marked ); - return static_cast (MAX( num_nbrs*safezone, mincap*MIN_NBRS )); + return static_cast (MAX(num_nbrs*safezone, mincap*REAX_MIN_NBRS)); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp index 6303db5619..f0b0e82299 100644 --- a/src/USER-REAXC/reaxc_allocate.cpp +++ b/src/USER-REAXC/reaxc_allocate.cpp @@ -340,7 +340,7 @@ static int Reallocate_HBonds_List( reax_system *system, reax_list *hbonds ) if ((system->my_atoms[i].Hindex) >= 0) { total_hbonds += system->my_atoms[i].num_hbonds; } - total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS )); + total_hbonds = (int)(MAX(total_hbonds*saferzone, mincap*system->minhbonds)); Delete_List( hbonds); if (!Make_List( system->Hcap, total_hbonds, TYP_HBOND, hbonds )) { @@ -456,7 +456,7 @@ void ReAllocate( reax_system *system, control_params *control, } newsize = static_cast - (MAX( realloc->num_far*safezone, mincap*MIN_NBRS )); + (MAX( realloc->num_far*safezone, mincap*REAX_MIN_NBRS)); Reallocate_Neighbor_List( far_nbrs, system->total_cap, newsize); realloc->num_far = 0; diff --git a/src/USER-REAXC/reaxc_defs.h b/src/USER-REAXC/reaxc_defs.h index 101b554fb2..3ead22842a 100644 --- a/src/USER-REAXC/reaxc_defs.h +++ b/src/USER-REAXC/reaxc_defs.h @@ -75,37 +75,32 @@ #define MAX_TOKENS 1024 #define MAX_TOKEN_LEN 1024 -#define MAX_ATOM_ID 100000 -#define MAX_RESTRICT 15 -#define MAX_MOLECULE_SIZE 20 -#define MAX_ATOM_TYPES 25 - #define NUM_INTRS 10 #define ALMOST_ZERO 1e-10 #define NEG_INF -1e10 #define NO_BOND 1e-3 // 0.001 #define HB_THRESHOLD 1e-2 // 0.01 -#define MIN_CAP 50 -#define MIN_NBRS 100 -#define MIN_HENTRIES 100 -#define MAX_BONDS 30 -#define MIN_BONDS 25 -#define MIN_HBONDS 25 -#define MIN_3BODIES 1000 -#define MIN_GCELL_POPL 50 -#define MIN_SEND 100 -#define SAFE_ZONE 1.2 -#define SAFER_ZONE 1.4 -#define DANGER_ZONE 0.90 -#define LOOSE_ZONE 0.75 -#define MAX_3BODY_PARAM 5 -#define MAX_4BODY_PARAM 5 +#define REAX_MIN_CAP 50 +#define REAX_MIN_NBRS 100 +#define MIN_HENTRIES 100 +#define MAX_BONDS 30 +#define MIN_BONDS 25 +#define REAX_MIN_HBONDS 25 +#define MIN_3BODIES 1000 +#define MIN_GCELL_POPL 50 +#define MIN_SEND 100 +#define REAX_SAFE_ZONE 1.2 +#define REAX_SAFER_ZONE 1.4 +#define DANGER_ZONE 0.90 +#define LOOSE_ZONE 0.75 +#define MAX_3BODY_PARAM 5 +#define MAX_4BODY_PARAM 5 -#define MAX_dV 1.01 -#define MIN_dV 0.99 -#define MAX_dT 4.00 -#define MIN_dT 0.00 +#define MAX_dV 1.01 +#define MIN_dV 0.99 +#define MAX_dT 4.00 +#define MIN_dT 0.00 #define MASTER_NODE 0 #define MAX_NBRS 6 //27 diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp index 6cd627f05d..91f1ed55f4 100644 --- a/src/USER-REAXC/reaxc_forces.cpp +++ b/src/USER-REAXC/reaxc_forces.cpp @@ -152,7 +152,7 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l Hindex = system->my_atoms[i].Hindex; if (Hindex > -1) { system->my_atoms[i].num_hbonds = - (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS )); + (int)(MAX(Num_Entries(Hindex, hbonds)*saferzone, system->minhbonds)); //if( Num_Entries(i, hbonds) >= //(Start_Index(i+1,hbonds)-Start_Index(i,hbonds))*0.90/*DANGER_ZONE*/){ @@ -423,7 +423,7 @@ void Estimate_Storages( reax_system *system, control_params *control, *Htop = (int)(MAX( *Htop * safezone, mincap * MIN_HENTRIES )); for( i = 0; i < system->n; ++i ) - hb_top[i] = (int)(MAX( hb_top[i] * saferzone, MIN_HBONDS )); + hb_top[i] = (int)(MAX(hb_top[i] * saferzone, system->minhbonds)); for( i = 0; i < system->N; ++i ) { *num_3body += SQR(bond_top[i]); diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index 966ad78c34..73210ef029 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -179,7 +179,7 @@ int Init_Lists( reax_system *system, control_params *control, system->my_atoms[i].num_hbonds = hb_top[i]; total_hbonds += hb_top[i]; } - total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS )); + total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND, *lists+HBONDS ) ) { diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp index 622483fdc9..562cbe995f 100644 --- a/src/USER-REAXC/reaxc_lookup.cpp +++ b/src/USER-REAXC/reaxc_lookup.cpp @@ -27,7 +27,6 @@ #include "reaxc_lookup.h" #include #include -#include "reaxc_defs.h" #include "reaxc_nonbonded.h" #include "reaxc_tool_box.h" @@ -153,7 +152,7 @@ int Init_Lookup_Tables( reax_system *system, control_params *control, { int i, j, r; int num_atom_types; - int existing_types[MAX_ATOM_TYPES], aggregated[MAX_ATOM_TYPES]; + int existing_types[REAX_MAX_ATOM_TYPES], aggregated[REAX_MAX_ATOM_TYPES]; double dr; double *h, *fh, *fvdw, *fele, *fCEvd, *fCEclmb; double v0_vdw, v0_ele, vlast_vdw, vlast_ele; @@ -186,12 +185,12 @@ int Init_Lookup_Tables( reax_system *system, control_params *control, LR[i] = (LR_lookup_table*) scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table), "lookup:LR[i]"); - for( i = 0; i < MAX_ATOM_TYPES; ++i ) + for( i = 0; i < REAX_MAX_ATOM_TYPES; ++i ) existing_types[i] = 0; for( i = 0; i < system->n; ++i ) existing_types[ system->my_atoms[i].type ] = 1; - MPI_Allreduce( existing_types, aggregated, MAX_ATOM_TYPES, + MPI_Allreduce( existing_types, aggregated, REAX_MAX_ATOM_TYPES, MPI_INT, MPI_SUM, mpi_data->world ); for( i = 0; i < num_atom_types; ++i ) { diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp index fb493feae5..717bf741e7 100644 --- a/src/USER-REAXC/reaxc_traj.cpp +++ b/src/USER-REAXC/reaxc_traj.cpp @@ -39,11 +39,11 @@ int Reallocate_Output_Buffer( LAMMPS_NS::Error *error_ptr, output_controls *out_ if (out_control->buffer_len > 0) free( out_control->buffer ); - out_control->buffer_len = (int)(req_space*SAFE_ZONE); + out_control->buffer_len = (int)(req_space*REAX_SAFE_ZONE); out_control->buffer = (char*) malloc(out_control->buffer_len*sizeof(char)); if (out_control->buffer == NULL) { char errmsg[256]; - snprintf(errmsg, 256, "Insufficient memory for required buffer size %d", (int) (req_space*SAFE_ZONE)); + snprintf(errmsg, 256, "Insufficient memory for required buffer size %d", (int) (req_space*REAX_SAFE_ZONE)); error_ptr->one(FLERR,errmsg); } diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h index 319c373927..f038f00bb0 100644 --- a/src/USER-REAXC/reaxc_types.h +++ b/src/USER-REAXC/reaxc_types.h @@ -409,7 +409,7 @@ struct _reax_system class LAMMPS_NS::Error *error_ptr; class LAMMPS_NS::Pair *pair_ptr; int my_bonds; - int mincap; + int mincap,minhbonds; double safezone, saferzone; _LR_lookup_table **LR; diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp index 30747c1314..4a96c29a24 100644 --- a/src/compute_coord_atom.cpp +++ b/src/compute_coord_atom.cpp @@ -27,6 +27,7 @@ #include "group.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -93,7 +94,7 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) : int iorientorder = modify->find_compute(id_orientorder); if (iorientorder < 0) error->all(FLERR,"Could not find compute coord/atom compute ID"); - if (strcmp(modify->compute[iorientorder]->style,"orientorder/atom") != 0) + if (!utils::strmatch(modify->compute[iorientorder]->style,"^orientorder/atom")) error->all(FLERR,"Compute coord/atom compute ID is not orientorder/atom"); threshold = force->numeric(FLERR,arg[5]); @@ -119,6 +120,8 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) : ComputeCoordAtom::~ComputeCoordAtom() { + if (copymode) return; + delete [] group2; delete [] typelo; delete [] typehi; @@ -138,7 +141,7 @@ void ComputeCoordAtom::init() l = c_orientorder->qlcomp; // communicate real and imaginary 2*l+1 components of the normalized vector comm_forward = 2*(2*l+1); - if (c_orientorder->iqlcomp < 0) + if (!(c_orientorder->qlcompflag)) error->all(FLERR,"Compute coord/atom requires components " "option in compute orientorder/atom"); } diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 2a54613cc6..31bab18d87 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -27,16 +27,16 @@ namespace LAMMPS_NS { class ComputeCoordAtom : public Compute { public: ComputeCoordAtom(class LAMMPS *, int, char **); - ~ComputeCoordAtom(); - void init(); + virtual ~ComputeCoordAtom(); + virtual void init(); void init_list(int, class NeighList *); - void compute_peratom(); + virtual void compute_peratom(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); double memory_usage(); enum {NONE,CUTOFF,ORIENT}; - private: + protected: int nmax,ncol; double cutsq; class NeighList *list; diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 409bfbe8a1..42b63c69f1 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -306,12 +306,12 @@ double FixHalt::tlimit() /* ---------------------------------------------------------------------- determine available disk space, if supported. Return -1 if not. ------------------------------------------------------------------------- */ -#if defined(__linux) || defined(__APPLE__) +#if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) #include #endif double FixHalt::diskfree() { -#if defined(__linux) || defined(__APPLE__) +#if defined(__linux__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) struct statvfs fs; double disk_free = -1.0; @@ -319,9 +319,9 @@ double FixHalt::diskfree() disk_free = 1.0e100; int rv = statvfs(dlimit_path,&fs); if (rv == 0) { -#if defined(__linux) +#if defined(__linux__) disk_free = fs.f_bavail*fs.f_bsize/1048576.0; -#elif defined(__APPLE__) +#elif defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) disk_free = fs.f_bavail*fs.f_frsize/1048576.0; #endif } else diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index f1032c1bc1..2214cbe80c 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -44,8 +44,9 @@ enum{BOND,LBOUND,ANGLE,DIHEDRAL}; FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - rstyle(NULL), mult(NULL), ids(NULL), kstart(NULL), kstop(NULL), target(NULL), - deqstart(NULL), deqstop(NULL), cos_target(NULL), sin_target(NULL) + rstyle(NULL), mult(NULL), ids(NULL), kstart(NULL), kstop(NULL), + deqstart(NULL), deqstop(NULL), target(NULL), cos_target(NULL), + sin_target(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix restrain command"); diff --git a/src/info.cpp b/src/info.cpp index 9cb6528f7d..74111b20f0 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -60,7 +60,7 @@ #include #endif -#if defined(__linux) +#if defined(__linux__) #include #endif @@ -345,7 +345,7 @@ void Info::command(int narg, char **arg) fprintf(out,"Maximum working set size: %.4g Mbyte\n", (double)pmc.PeakWorkingSetSize/1048576.0); #else -#if defined(__linux) +#if defined(__linux__) struct mallinfo mi; mi = mallinfo(); fprintf(out,"Current reserved memory pool size: %.4g Mbyte\n", diff --git a/src/random_mars.cpp b/src/random_mars.cpp index 36fd2b4bc8..66c12f8ff5 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -201,7 +201,7 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) for (int i = 0; i < nmine; i++) mark[i] = 0; for (int i = 0; i < nmine; i++) next[i] = i+1; - next[nmine-1] = -1; + if (nmine > 0) next[nmine-1] = -1; nmark = 0; niter = 0; @@ -241,7 +241,7 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) // flip each value based on RN < thresh nflip = 0; - while (index >= 0) { + while ((nmine > 0) && (index >= 0)) { if (uniform() < thresh) { mark[index] = newvalue; nflip++; diff --git a/src/utils.cpp b/src/utils.cpp index 5e0db6afb9..4375b5d9c9 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -17,7 +17,7 @@ #include "lammps.h" #include "error.h" -#if defined(__linux) +#if defined(__linux__) #include // for readlink #endif @@ -95,7 +95,7 @@ static const char *guesspath(char *buf, int len, FILE *fp) { memset(buf,0,len); -#if defined(__linux) +#if defined(__linux__) char procpath[32]; int fd = fileno(fp); snprintf(procpath,32,"/proc/self/fd/%d",fd); diff --git a/src/version.h b/src/version.h index 65a0ca8e7d..6907e1c0a3 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "15 Apr 2020" +#define LAMMPS_VERSION "5 May 2020" diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def index 028823bc49..b273610065 100644 --- a/tools/singularity/centos7.def +++ b/tools/singularity/centos7.def @@ -7,16 +7,35 @@ From: centos:7 yum -y install vim-enhanced \ ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi \ make cmake cmake3 ninja-build patch which file git Lmod \ - libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel \ - python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant + libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python36-devel \ + hdf5-devel python36-virtualenv python36-pip python-pip \ + netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \ + python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant \ + blas-devel lapack-devel + yum clean all %environment LC_ALL=C export LC_ALL + + # we need to reset any module variables + # inherited from the host. + unset __LMOD_REF_COUNT__LMFILES_ + unset __LMOD_REF_COUNT_PATH + unset __LMOD_REF_COUNT_LD_LIBRARY_PATH + unset __LMOD_REF_COUNT_MANPATH + unset __LMOD_REF_COUNT_MODULEPATH + unset __LMOD_REF_COUNT_LOADEDMODULES + unset _LMFILES_ + unset MODULEPATH + unset MODULESHOME + unset MODULEPATH_ROOT unset LOADEDMODULES - . /etc/profile.d/z00_lmod.sh - module purge + unset LMOD_SYSTEM_DEFAULT_MODULES + + # load MPI by default + . /etc/profile module load mpi %labels - Author akohlmey + Author akohlmey, rbberger diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def index fff96c5c4a..d35aafe845 100644 --- a/tools/singularity/centos8.def +++ b/tools/singularity/centos8.def @@ -8,21 +8,39 @@ From: centos:8 dnf -y install vim-enhanced git file make cmake patch which file ninja-build \ ccache gcc-c++ gcc-gfortran clang gdb valgrind libubsan libasan libtsan \ eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \ - openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \ + openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \ + netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \ enchant python3-virtualenv doxygen \ texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \ texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \ texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \ texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \ - texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng + texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \ + blas-devel lapack-devel + dnf clean all %environment LC_ALL=C export LC_ALL + + # we need to reset any module variables + # inherited from the host. + unset __LMOD_REF_COUNT__LMFILES_ + unset __LMOD_REF_COUNT_PATH + unset __LMOD_REF_COUNT_LD_LIBRARY_PATH + unset __LMOD_REF_COUNT_MANPATH + unset __LMOD_REF_COUNT_MODULEPATH + unset __LMOD_REF_COUNT_LOADEDMODULES + unset _LMFILES_ + unset MODULEPATH + unset MODULESHOME + unset MODULEPATH_ROOT unset LOADEDMODULES - . /etc/profile.d/modules.sh - module purge + unset LMOD_SYSTEM_DEFAULT_MODULES + + # load MPI by default + . /etc/profile module load mpi %labels - Author akohlmey + Author akohlmey, rbberger diff --git a/tools/singularity/fedora30_mingw.def b/tools/singularity/fedora30_mingw.def index ab9ea7b738..d61fe34cf7 100644 --- a/tools/singularity/fedora30_mingw.def +++ b/tools/singularity/fedora30_mingw.def @@ -7,7 +7,8 @@ From: fedora:30 ninja-build clang libomp-devel libubsan libasan libtsan \ dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \ ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \ - openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \ + openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \ + netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \ mingw-filesystem-base mingw32-nsis mingw-binutils-generic \ mingw32-filesystem mingw32-pkg-config \ mingw64-filesystem mingw64-pkg-config \ @@ -33,17 +34,32 @@ From: fedora:30 texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \ texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \ texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \ - texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng + texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \ + blas-devel lapack-devel + dnf clean all %environment LC_ALL=C export LC_ALL + # we need to reset any module variables # inherited from the host. + unset __LMOD_REF_COUNT__LMFILES_ + unset __LMOD_REF_COUNT_PATH + unset __LMOD_REF_COUNT_LD_LIBRARY_PATH + unset __LMOD_REF_COUNT_MANPATH + unset __LMOD_REF_COUNT_MODULEPATH + unset __LMOD_REF_COUNT_LOADEDMODULES + unset _LMFILES_ + unset MODULEPATH + unset MODULESHOME + unset MODULEPATH_ROOT unset LOADEDMODULES - . /etc/profile.d/modules.sh - module purge + unset LMOD_SYSTEM_DEFAULT_MODULES + + # load MPI by default + . /etc/profile module load mpi %labels - Author akohlmey + Author akohlmey, rbberger diff --git a/tools/singularity/fedora32_mingw.def b/tools/singularity/fedora32_mingw.def index 3f4ded6298..736dd64585 100644 --- a/tools/singularity/fedora32_mingw.def +++ b/tools/singularity/fedora32_mingw.def @@ -7,7 +7,8 @@ From: fedora:32 ninja-build clang libomp-devel libubsan libasan libtsan \ dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \ ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \ - openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \ + openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \ + netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \ mingw-filesystem-base mingw32-nsis mingw-binutils-generic \ mingw32-filesystem mingw32-pkg-config \ mingw64-filesystem mingw64-pkg-config \ @@ -33,17 +34,29 @@ From: fedora:32 texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \ texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \ texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \ - texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng + texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \ + blas-devel lapack-devel diffutils + dnf clean all %environment - LC_ALL=C - export LC_ALL # we need to reset any module variables # inherited from the host. + unset __LMOD_REF_COUNT__LMFILES_ + unset __LMOD_REF_COUNT_PATH + unset __LMOD_REF_COUNT_LD_LIBRARY_PATH + unset __LMOD_REF_COUNT_MANPATH + unset __LMOD_REF_COUNT_MODULEPATH + unset __LMOD_REF_COUNT_LOADEDMODULES + unset _LMFILES_ + unset MODULEPATH + unset MODULESHOME + unset MODULEPATH_ROOT unset LOADEDMODULES - . /etc/profile.d/modules.sh - module purge + unset LMOD_SYSTEM_DEFAULT_MODULES + + # load MPI by default + . /etc/profile module load mpi %labels - Author akohlmey + Author akohlmey, rbberger diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def index 31c14f6830..5ec5874655 100644 --- a/tools/singularity/ubuntu18.04.def +++ b/tools/singularity/ubuntu18.04.def @@ -30,6 +30,7 @@ From: ubuntu:18.04 libhwloc-dev \ libjpeg-dev \ liblapack-dev \ + libnetcdf-dev \ libomp-dev \ libopenblas-dev \ libnuma-dev \ @@ -61,11 +62,17 @@ From: ubuntu:18.04 virtualenv \ voro++-dev \ wget \ - xxd + xxd \ + valgrind \ + gdb + + # clean cache + rm -rf /var/lib/apt/lists/* %environment - LC_ALL=C - export LC_ALL + LC_ALL=C + export LC_ALL + export PATH=/usr/lib/ccache:$PATH %labels Author akohlmey, rbberger diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def index ffb609a5c4..630bb42acc 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm.def +++ b/tools/singularity/ubuntu18.04_amd_rocm.def @@ -61,7 +61,9 @@ From: rocm/dev-ubuntu-18.04 virtualenv \ voro++-dev \ wget \ - xxd + xxd \ + valgrind \ + gdb export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 git clone -b master-rocm-3.3 https://github.com/ROCmSoftwarePlatform/hipCUB.git @@ -72,6 +74,9 @@ From: rocm/dev-ubuntu-18.04 make package make install + # clean cache + rm -rf /var/lib/apt/lists/* + %environment LC_ALL=C export LC_ALL diff --git a/tools/singularity/ubuntu18.04_amd_rocm_cuda.def b/tools/singularity/ubuntu18.04_amd_rocm_cuda.def index 3ef7813a20..f0e067ad91 100644 --- a/tools/singularity/ubuntu18.04_amd_rocm_cuda.def +++ b/tools/singularity/ubuntu18.04_amd_rocm_cuda.def @@ -2,11 +2,11 @@ BootStrap: library From: lammps/default/lammps_development:ubuntu18.04_amd_rocm %environment - export PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:${PATH} - export CUDADIR=/usr/local/cuda - export CUDA_PATH=/usr/local/cuda - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/nvidia/lib:/usr/local/nvidia/lib64 - export LIBRARY_PATH=/usr/local/cuda/lib64/stubs + export PATH=/usr/local/cuda-10.2/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 + export CUDADIR=/usr/local/cuda-10.2 + export CUDA_PATH=/usr/local/cuda-10.2 + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-10.2/lib64 + export LIBRARY_PATH=/usr/local/cuda-10.2/lib64/stubs %post export DEBIAN_FRONTEND=noninteractive @@ -15,11 +15,24 @@ From: lammps/default/lammps_development:ubuntu18.04_amd_rocm apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /" apt-get update - apt-get -y install cuda cuda-compiler-10-2 + + export CUDA_PKG_VERSION=10.2 + + apt-get install -y --no-install-recommends \ + cuda-libraries-$CUDA_PKG_VERSION \ + cuda-command-line-tools-$CUDA_PKG_VERSION \ + cuda-libraries-dev-$CUDA_PKG_VERSION \ + cuda-minimal-build-$CUDA_PKG_VERSION \ + cuda-compat-$CUDA_PKG_VERSION \ + libcublas10 \ + libcublas-dev echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf + # clean cache + rm -rf /var/lib/apt/lists/* + %labels Author rbberger diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def index 999b69522d..861b45dd3c 100644 --- a/tools/singularity/ubuntu18.04_gpu.def +++ b/tools/singularity/ubuntu18.04_gpu.def @@ -2,11 +2,11 @@ BootStrap: docker From: rocm/dev-ubuntu-18.04 %environment - export PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 - export CUDADIR=/usr/local/cuda - export CUDA_PATH=/usr/local/cuda - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/nvidia/lib:/usr/local/nvidia/lib64 - export LIBRARY_PATH=/usr/local/cuda/lib64/stubs + export PATH=/usr/lib/ccache:/usr/local/cuda-10.2/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 + export CUDADIR=/usr/local/cuda-10.2 + export CUDA_PATH=/usr/local/cuda-10.2 + export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-10.2/lib64 + export LIBRARY_PATH=/usr/local/cuda-10.2/lib64/stubs %post export DEBIAN_FRONTEND=noninteractive apt-get update @@ -64,15 +64,26 @@ From: rocm/dev-ubuntu-18.04 virtualenv \ voro++-dev \ wget \ - xxd + xxd \ + valgrind \ + gdb + wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600 apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /" apt-get update - apt-get install --no-install-recommends -y \ - cuda \ - cuda-compiler-10-2 \ + + export CUDA_PKG_VERSION=10.2 + + apt-get install -y --no-install-recommends \ + cuda-libraries-$CUDA_PKG_VERSION \ + cuda-command-line-tools-$CUDA_PKG_VERSION \ + cuda-libraries-dev-$CUDA_PKG_VERSION \ + cuda-minimal-build-$CUDA_PKG_VERSION \ + cuda-compat-$CUDA_PKG_VERSION \ + libcublas10 \ + libcublas-dev export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64 git clone -b master-rocm-3.3 https://github.com/ROCmSoftwarePlatform/hipCUB.git @@ -86,6 +97,13 @@ From: rocm/dev-ubuntu-18.04 echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf + # clean cache + rm -rf /var/lib/apt/lists/* + + # add missing symlink + ln -s /usr/local/cuda-10.2 /usr/local/cuda + ln -s /usr/local/cuda-10.2/lib64/stubs/libcuda.so /usr/local/cuda-10.2/lib64/stubs/libcuda.so.1 + %environment LC_ALL=C export LC_ALL diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def index 7f24fb0782..6fe6d65149 100644 --- a/tools/singularity/ubuntu18.04_intel_opencl.def +++ b/tools/singularity/ubuntu18.04_intel_opencl.def @@ -59,12 +59,17 @@ From: ubuntu:18.04 virtualenv \ voro++-dev \ wget \ - xxd + xxd \ + valgrind \ + gdb add-apt-repository ppa:intel-opencl/intel-opencl apt-get update apt-get install -y intel-opencl-icd + # clean cache + rm -rf /var/lib/apt/lists/* + %environment LC_ALL=C export LC_ALL diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def index 6c24fb6d9c..a47d4e5ebc 100644 --- a/tools/singularity/ubuntu18.04_nvidia.def +++ b/tools/singularity/ubuntu18.04_nvidia.def @@ -59,11 +59,16 @@ From: nvidia/cuda:10.2-devel-ubuntu18.04 virtualenv \ voro++-dev \ wget \ - xxd + xxd \ + valgrind \ + gdb mkdir -p /etc/OpenCL/vendors echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd + # clean cache + rm -rf /var/lib/apt/lists/* + %environment LC_ALL=C export LC_ALL diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def index 028f5a09c7..024debed91 100644 --- a/tools/singularity/ubuntu20.04.def +++ b/tools/singularity/ubuntu20.04.def @@ -30,6 +30,7 @@ From: ubuntu:20.04 libhwloc-dev \ libjpeg-dev \ liblapack-dev \ + libnetcdf-dev \ libomp-dev \ libopenblas-dev \ libnuma-dev \ @@ -57,11 +58,16 @@ From: ubuntu:20.04 virtualenv \ voro++-dev \ wget \ - xxd + xxd \ + valgrind \ + gdb + + # clean cache + rm -rf /var/lib/apt/lists/* %environment - LC_ALL=C - export LC_ALL + LC_ALL=C + export LC_ALL %labels Author akohlmey, rbberger