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Revert unnecessary changes
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cz4rs committed Sep 10, 2024
1 parent e7eb3da commit 2980a48
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Showing 5 changed files with 2 additions and 45 deletions.
1 change: 0 additions & 1 deletion .github/workflows/CI.yml
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Expand Up @@ -117,7 +117,6 @@ jobs:
-DMPIEXEC_MAX_NUMPROCS=2 -DMPIEXEC_PREFLAGS="--oversubscribe" \
-DCMAKE_PREFIX_PATH="$HOME/kokkos;$HOME/arborx;$HOME/ALL" \
-DCMAKE_CXX_COMPILER=${{ matrix.cxx }} \
-DCabana_DISABLE_CAJITA_DEPRECATION_WARNINGS=ON \
-DCMAKE_BUILD_TYPE=${{ matrix.cmake_build_type }}
cmake --build build --parallel 2
cmake --install build
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1 change: 0 additions & 1 deletion .gitignore
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Expand Up @@ -2,4 +2,3 @@
build
.cproject
.project
*.swp
3 changes: 0 additions & 3 deletions src/CMakeLists.txt
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Expand Up @@ -89,9 +89,6 @@ target_include_directories(CabanaMD PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}
${CMAKE_CURRENT_SOURCE_DIR}/system_types
$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>
$<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}>)
if(CabanaMD_ENBALE_ALL)
target_link_libraries(CabanaMD ALL::ALL)
endif()

#------------------------------------------------------------

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4 changes: 2 additions & 2 deletions src/inputFile.h
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Expand Up @@ -179,8 +179,8 @@ class InputFile

int binning_type = BINNING_LINKEDCELL;

int comm_type;
int comm_exchange_rate;
int comm_type = COMM_MPI;
int comm_exchange_rate = 20;
double comm_ghost_cutoff;

int force_type = FORCE_LJ;
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38 changes: 0 additions & 38 deletions src/inputFile_impl.h
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Expand Up @@ -79,46 +79,8 @@ InputFile<t_System>::InputFile( InputCL commandline_, t_System *system_ )
output_file = commandline.output_file;
error_file = commandline.error_file;

// set defaults (matches ExaMiniMD LJ example)

nsteps = 0;

thermo_rate = 0;
dumpbinary_rate = 0;
correctness_rate = 0;
vtk_rate = 0;
dumpbinaryflag = false;
correctnessflag = false;
timestepflag = false;

lattice_offset_x = 0.0;
lattice_offset_y = 0.0;
lattice_offset_z = 0.0;
box[0] = 0;
box[2] = 0;
box[4] = 0;
box[1] = 40;
box[3] = 40;
box[5] = 40;

units_style = UNITS_LJ;
lattice_style = LATTICE_FCC;
lattice_constant = 0.8442;

temperature_target = 1.4;
temperature_seed = 87287;

nsteps = 100;
thermo_rate = 10;

neighbor_skin = 0.3;
neighbor_skin = 0.0; // for metal and real units
max_neigh_guess = 50;
comm_exchange_rate = 20;
comm_ghost_cutoff = std::pow( ( 4.0 / lattice_constant ), ( 1.0 / 3.0 ) ) *
20.0; // 20 lattice constants

force_cutoff = 2.5;
}

template <class t_System>
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