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make native MD compatible with v2.0 #950

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Merged
amcadmus merged 1 commit into from
Aug 12, 2021
Merged

make native MD compatible with v2.0 #950

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28 changes: 22 additions & 6 deletions source/md/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -8,8 +8,6 @@ list (APPEND MD_INCLUDE_PATH "include")
list (APPEND MD_INCLUDE_PATH ${XDRFILE_INCLUDE_DIRS})

file(GLOB MD_SRC src/*.cc src/*.cpp)
add_library(${LIB_DEEPMD_NATIVE} SHARED ${MD_SRC})
target_include_directories(${LIB_DEEPMD_NATIVE} PUBLIC ${MD_INCLUDE_PATH})

set(MDNN_SOURCE_FILES mdnn.cc)
if (MAKE_FF_AD)
Expand All @@ -18,39 +16,56 @@ if (MAKE_FF_AD)
endif()

function(_add_md_variant variant_name prec_def)
set (libname "${LIB_DEEPMD_NATIVE}${variant_name}")
set (dp_mdnn_name "dp_mdnn${variant_name}")
set (dp_mdff_name "dp_mdff${variant_name}")
set (dp_mdad_name "dp_mdad${variant_name}")

add_library(${libname} SHARED ${MD_SRC})
target_link_libraries(${libname} PRIVATE ${LIB_DEEPMD})
target_include_directories(${libname} PUBLIC ${MD_INCLUDE_PATH})
set_target_properties(
${libname}
PROPERTIES
COMPILE_DEFINITIONS ${prec_def}
INSTALL_RPATH "$ORIGIN"
)

add_executable(${dp_mdnn_name} ${MDNN_SOURCE_FILES})
if (MAKE_FF_AD)
add_executable(${dp_mdff_name} ${MDFF_SOURCE_FILES})
add_executable(${dp_mdad_name} ${MDAD_SOURCE_FILES})
endif()

# link: libdeepmd_native libdeepmd_cc libxdr
target_link_libraries(${dp_mdnn_name} PRIVATE ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_CC} ${XDRFILE_LIBRARIES})
target_link_libraries(${dp_mdnn_name} PRIVATE ${libname} ${LIB_DEEPMD_CC}${variant_name} ${XDRFILE_LIBRARIES})
target_include_directories(${dp_mdnn_name} PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/../3rdparty/)
if (MAKE_FF_AD)
target_link_libraries(${dp_mdad_name} PRIVATE ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_CC} ${XDRFILE_LIBRARIES})
target_link_libraries(${dp_mdff_name} PRIVATE ${LIB_DEEPMD_NATIVE} ${LIB_DEEPMD_CC} ${XDRFILE_LIBRARIES})
target_link_libraries(${dp_mdad_name} PRIVATE ${libname} ${LIB_DEEPMD_CC}${variant_name} ${XDRFILE_LIBRARIES})
target_include_directories(${dp_mdad_name} PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/../3rdparty/)
target_link_libraries(${dp_mdff_name} PRIVATE ${libname} ${LIB_DEEPMD_CC}${variant_name} ${XDRFILE_LIBRARIES})
target_include_directories(${dp_mdff_name} PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/../3rdparty/)
endif()

set_target_properties(
${dp_mdnn_name}
PROPERTIES
COMPILE_DEFINITIONS ${prec_def}
LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
)
if (MAKE_FF_AD)
set_target_properties(
${dp_mdad_name}
PROPERTIES
COMPILE_DEFINITIONS ${prec_def}
LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
)
set_target_properties(
${dp_mdff_name}
PROPERTIES
COMPILE_DEFINITIONS ${prec_def}
LINK_FLAGS "-Wl,-rpath,'$ORIGIN'/../lib -Wl,-z,defs"
INSTALL_RPATH "$ORIGIN/../lib:${TensorFlow_LIBRARY_PATH}"
)
Expand All @@ -76,4 +91,5 @@ if (MAKE_FF_AD)
endif()
endfunction()
_add_md_variant("${HIGH_PREC_VARIANT}" "${HIGH_PREC_DEF}")
_add_md_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")
# TODO: there is hard-code `DOUBLE` in the code
#_add_md_variant("${LOW_PREC_VARIANT}" "${LOW_PREC_DEF}")
4 changes: 2 additions & 2 deletions source/md/mdnn.cc
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
#include "common.h"
#include "Integrator.h"
#include "NNPInter.h"
#include "DeepPot.h"
#include "Statistics.h"

#include "Trajectory.h"
Expand Down Expand Up @@ -148,7 +148,7 @@ int main(int argc, char * argv[])

Integrator<VALUETYPE> inte;
ThermostatLangevin<VALUETYPE> thm (temperature, tau_t, seed);
NNPInter nnp (graph_file);
deepmd::DeepPot nnp (graph_file);

Statistics<VALUETYPE> st;
XtcSaver sxtc (xtc_file.c_str(), nloc);
Expand Down